Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-126577.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= 126579. 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 7-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 -2.95999 7.96401 6.67286 F -2.0438 10.78859 2.79984 F 2.34695 9.43672 -0.07311 O 1.08435 8.43728 4.42922 N 1.1189 11.17321 5.1098 N 2.07255 10.89217 6.01998 N 2.77195 12.52121 4.61311 N -0.47912 7.38283 6.48613 N 3.75476 4.23088 11.99684 C 3.0382 11.72576 5.67968 C 1.55596 12.1405 4.27915 C -0.1159 10.43141 5.09691 C -0.06005 9.19426 4.15996 C -1.34597 8.32609 4.36262 C -1.33845 7.09845 3.44496 C -1.46252 7.88322 5.79393 C -2.18056 7.27852 8.03757 C -0.85845 7.03991 7.76468 C 2.9768 4.71272 11.28112 C 0.12801 6.45434 8.68219 C -0.1061 6.39607 10.06246 C 0.82191 5.82493 10.91655 C 2.01611 5.30323 10.40197 C 2.26484 5.36651 9.02559 C 1.32819 5.93698 8.17875 C 0.04285 9.65675 2.71211 C 1.16208 9.32699 1.94814 C 1.26286 9.76892 0.63783 C 0.27978 10.5424 0.0403 C -0.84115 10.87992 0.79088 C -0.93916 10.4361 2.09882 H 3.96924 11.76517 6.22823 H 0.96047 12.52973 3.46467 H 0.96818 8.05417 5.31663 H -2.21457 8.94761 4.12434 H -2.73076 7.06782 8.94311 H -1.01459 6.82002 10.4787 H 0.63602 5.78649 11.98461 H 3.19137 4.96542 8.6287 H 1.5157 5.98186 7.11174 H 1.95058 8.73105 2.39058 H 0.39586 10.8702 -0.98654 H -1.64234 11.48209 0.37655 H -0.93282 11.09341 4.80153 H -0.28336 10.10524 6.12546 H -0.44144 6.50274 3.62724 H -2.21813 6.47557 3.62796 H -1.34462 7.40353 2.39561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7382 estimate D2E/DX2 ! ! R2 R(1,17) 1.7146 estimate D2E/DX2 ! ! R3 R(2,31) 1.355 estimate D2E/DX2 ! ! R4 R(3,28) 1.3383 estimate D2E/DX2 ! ! R5 R(4,13) 1.3983 estimate D2E/DX2 ! ! R6 R(4,34) 0.9735 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3478 estimate D2E/DX2 ! ! R9 R(5,12) 1.4405 estimate D2E/DX2 ! ! R10 R(6,10) 1.3203 estimate D2E/DX2 ! ! R11 R(7,10) 1.3569 estimate D2E/DX2 ! ! R12 R(7,11) 1.3172 estimate D2E/DX2 ! ! R13 R(8,16) 1.3025 estimate D2E/DX2 ! ! R14 R(8,18) 1.377 estimate D2E/DX2 ! ! R15 R(9,19) 1.1617 estimate D2E/DX2 ! ! R16 R(10,32) 1.0813 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5529 estimate D2E/DX2 ! ! R19 R(12,44) 1.0922 estimate D2E/DX2 ! ! R20 R(12,45) 1.092 estimate D2E/DX2 ! ! R21 R(13,14) 1.5647 estimate D2E/DX2 ! ! R22 R(13,26) 1.5234 estimate D2E/DX2 ! ! R23 R(14,15) 1.5327 estimate D2E/DX2 ! ! R24 R(14,16) 1.5028 estimate D2E/DX2 ! ! R25 R(14,35) 1.0943 estimate D2E/DX2 ! ! R26 R(15,46) 1.0921 estimate D2E/DX2 ! ! R27 R(15,47) 1.0933 estimate D2E/DX2 ! ! R28 R(15,48) 1.0928 estimate D2E/DX2 ! ! R29 R(17,18) 1.3709 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4689 estimate D2E/DX2 ! ! R32 R(19,23) 1.4299 estimate D2E/DX2 ! ! R33 R(20,21) 1.4012 estimate D2E/DX2 ! ! R34 R(20,25) 1.4006 estimate D2E/DX2 ! ! R35 R(21,22) 1.3845 estimate D2E/DX2 ! ! R36 R(21,37) 1.0855 estimate D2E/DX2 ! ! R37 R(22,23) 1.4011 estimate D2E/DX2 ! ! R38 R(22,38) 1.0848 estimate D2E/DX2 ! ! R39 R(23,24) 1.4001 estimate D2E/DX2 ! ! R40 R(24,25) 1.3856 estimate D2E/DX2 ! ! R41 R(24,39) 1.0848 estimate D2E/DX2 ! ! R42 R(25,40) 1.0843 estimate D2E/DX2 ! ! R43 R(26,27) 1.3947 estimate D2E/DX2 ! ! R44 R(26,31) 1.3957 estimate D2E/DX2 ! ! R45 R(27,28) 1.3865 estimate D2E/DX2 ! ! R46 R(27,41) 1.0829 estimate D2E/DX2 ! ! R47 R(28,29) 1.3863 estimate D2E/DX2 ! ! R48 R(29,30) 1.3906 estimate D2E/DX2 ! ! R49 R(29,42) 1.0841 estimate D2E/DX2 ! ! R50 R(30,31) 1.3847 estimate D2E/DX2 ! ! R51 R(30,43) 1.0845 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5566 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.9127 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6557 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.34 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.9406 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2259 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1804 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.403 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4178 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4653 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1153 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5188 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9497 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.5307 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.6322 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.3569 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.0719 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2795 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6252 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.729 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1536 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3216 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.9834 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.531 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5117 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3066 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.2734 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5244 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9982 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.5465 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1735 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2524 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9374 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6196 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.5651 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7938 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.4924 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.3744 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.5503 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.3243 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1119 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4598 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9051 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.6139 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0257 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6185 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3479 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.309 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8809 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8097 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8535 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.087 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0473 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.89 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4726 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6348 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0406 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2476 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7115 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9562 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6477 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.396 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7752 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1195 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1041 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.2012 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6594 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.128 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0429 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.3841 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5715 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.8026 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.945 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.2523 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3204 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0687 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6109 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2818 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.604 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1141 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4423 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5827 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.9745 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8894 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1717 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0401 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.6739 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4242 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0381 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.6878 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.3549 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.3589 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2984 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.6755 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.4188 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.8914 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.4662 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.844 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.5451 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 145.4656 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.3759 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 85.2328 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -37.7565 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -154.8463 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0943 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.4633 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1455 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.695 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3307 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.9932 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3591 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.0467 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.705 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.743 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9905 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.5049 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.4064 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.4625 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.023 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.0656 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.8559 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.6585 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.7472 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.1325 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.8144 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.939 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.4543 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5988 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6478 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.8476 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.2055 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.9589 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.5855 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.6784 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.7827 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.9534 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.5991 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6648 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2068 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.3819 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.559 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3058 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.8693 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.9284 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.3135 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.5114 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5478 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.0629 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.3609 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.9796 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.5966 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 16.9718 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.452 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7206 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6823 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5908 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.3709 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 164.061 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.1445 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.0299 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.7646 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0762 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2062 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7205 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9971 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2504 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3625 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5493 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8379 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3621 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7663 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3687 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0355 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9972 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1761 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5879 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2331 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8346 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0365 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3447 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7842 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0227 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6317 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8474 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2384 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -178.8975 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.6545 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.093 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.4589 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.9535 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.8173 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7262 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0447 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9283 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0791 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.5252 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4675 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9966 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0991 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0107 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8936 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0389 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9706 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9417 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1266 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.7966 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0217 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.27 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9551 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 -2.959989 7.964006 6.672865 2 9 0 -2.043801 10.788585 2.799835 3 9 0 2.346949 9.436719 -0.073112 4 8 0 1.084350 8.437279 4.429220 5 7 0 1.118902 11.173214 5.109804 6 7 0 2.072552 10.892166 6.019984 7 7 0 2.771951 12.521210 4.613112 8 7 0 -0.479121 7.382832 6.486135 9 7 0 3.754760 4.230881 11.996836 10 6 0 3.038199 11.725763 5.679675 11 6 0 1.555961 12.140501 4.279149 12 6 0 -0.115895 10.431415 5.096906 13 6 0 -0.060046 9.194263 4.159955 14 6 0 -1.345968 8.326092 4.362618 15 6 0 -1.338446 7.098454 3.444960 16 6 0 -1.462517 7.883216 5.793934 17 6 0 -2.180564 7.278515 8.037574 18 6 0 -0.858446 7.039914 7.764684 19 6 0 2.976803 4.712717 11.281124 20 6 0 0.128009 6.454345 8.682191 21 6 0 -0.106099 6.396070 10.062457 22 6 0 0.821913 5.824933 10.916550 23 6 0 2.016112 5.303235 10.401968 24 6 0 2.264837 5.366514 9.025587 25 6 0 1.328188 5.936975 8.178748 26 6 0 0.042846 9.656746 2.712113 27 6 0 1.162081 9.326991 1.948143 28 6 0 1.262855 9.768921 0.637831 29 6 0 0.279781 10.542398 0.040302 30 6 0 -0.841150 10.879916 0.790883 31 6 0 -0.939158 10.436100 2.098817 32 1 0 3.969243 11.765172 6.228234 33 1 0 0.960468 12.529732 3.464669 34 1 0 0.968181 8.054173 5.316628 35 1 0 -2.214570 8.947607 4.124338 36 1 0 -2.730761 7.067815 8.943106 37 1 0 -1.014591 6.820020 10.478703 38 1 0 0.636016 5.786493 11.984613 39 1 0 3.191374 4.965419 8.628700 40 1 0 1.515700 5.981861 7.111745 41 1 0 1.950576 8.731048 2.390579 42 1 0 0.395856 10.870202 -0.986544 43 1 0 -1.642338 11.482094 0.376554 44 1 0 -0.932819 11.093408 4.801525 45 1 0 -0.283359 10.105241 6.125459 46 1 0 -0.441436 6.502741 3.627240 47 1 0 -2.218133 6.475569 3.627956 48 1 0 -1.344616 7.403529 2.395612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880370 0.000000 3 F 8.708655 5.418492 0.000000 4 O 4.649151 4.238970 4.781635 0.000000 5 N 5.420289 3.935300 5.602333 2.819526 0.000000 6 N 5.858911 5.227279 6.270521 3.087644 1.347911 7 N 7.606959 5.429680 5.626314 4.422703 2.190061 8 N 2.554865 5.257013 7.431611 2.790555 4.337621 9 N 9.347125 12.696914 13.219922 9.060557 10.127929 10 C 7.149511 5.915953 6.229936 4.024337 2.076960 11 C 6.600514 4.119992 5.184426 3.736147 1.347832 12 C 4.081743 3.020087 5.812410 2.421357 1.440540 13 C 4.029630 2.885667 4.875579 1.398274 2.491662 14 C 2.841375 2.998855 5.877655 2.433772 3.839267 15 C 3.714560 3.811926 5.605930 2.937884 5.041223 16 C 1.738237 4.212326 7.165726 2.942102 4.237434 17 C 1.714594 6.306600 9.536218 5.002261 5.884471 18 C 2.542144 6.333035 8.800584 4.105168 5.295513 19 C 8.188555 11.578208 12.313878 8.025106 9.125514 20 C 3.981482 7.622631 9.511760 4.788985 6.000962 21 C 4.700260 8.706007 10.862447 6.108769 6.989314 22 C 6.073490 9.936359 11.668051 6.998477 7.900039 23 C 6.763689 10.215889 11.265986 6.809121 7.954159 24 C 6.291349 9.312529 9.967930 5.652410 7.096780 25 C 4.976445 7.990065 9.021046 4.513307 6.072925 26 C 5.250709 2.375468 3.621434 2.349529 3.034220 27 C 6.416556 3.624819 2.345511 2.636925 3.661489 28 C 7.583651 4.080190 1.338304 4.022408 4.689489 29 C 7.818894 3.615890 2.347035 4.933706 5.177055 30 C 6.898530 2.343203 3.604619 4.786598 4.751937 31 C 5.578254 1.354957 4.063808 3.677043 3.720886 32 H 7.915859 6.990303 6.910897 4.757513 3.118612 33 H 6.819704 3.535425 4.899485 4.206409 2.138156 34 H 4.156685 4.783648 5.732515 0.973529 3.129522 35 H 2.831627 2.274351 6.218141 3.352053 4.127530 36 H 2.451469 7.214972 10.615415 6.066768 6.809435 37 H 4.424667 8.704814 11.379273 6.604341 7.233752 38 H 6.774030 10.796411 12.713779 8.019453 8.747168 39 H 7.117309 9.761761 9.819731 5.842003 7.430645 40 H 4.914601 7.373412 8.015559 3.662114 5.578115 41 H 6.560486 4.511762 2.593233 2.234436 3.748338 42 H 8.852921 4.505025 2.587662 5.976925 6.146549 43 H 7.331895 2.552336 4.505571 5.755852 5.488489 44 H 4.171869 2.309537 6.104390 3.355980 2.076286 45 H 3.471151 3.824381 6.766663 2.744076 2.034320 46 H 4.213578 4.649799 5.484152 2.591068 5.142564 47 H 3.469476 4.395257 6.580751 3.923866 5.949752 48 H 4.606350 3.480066 4.884272 3.332278 5.257973 6 7 8 9 10 6 N 0.000000 7 N 2.263235 0.000000 8 N 4.363915 6.362438 0.000000 9 N 9.106333 11.145172 7.630752 0.000000 10 C 1.320291 1.356901 5.646500 9.828186 0.000000 11 C 2.203568 1.317233 5.625634 11.267631 2.080988 12 C 2.419435 3.597354 3.369829 10.051747 3.458795 13 C 3.300084 4.392509 2.977922 10.030185 4.279856 14 C 4.584526 5.883793 2.480018 10.053331 5.702045 15 C 5.714710 6.904073 3.173020 10.358490 6.749886 16 C 4.647751 6.390309 1.302534 8.890193 5.919009 17 C 5.934487 7.983746 2.304941 7.758344 7.250737 18 C 5.145345 7.290871 1.377014 6.861738 6.441140 19 C 8.165957 10.270195 6.485742 1.161734 8.975679 20 C 5.528368 7.768828 2.460357 5.392957 6.728459 21 C 6.426740 8.688836 3.728662 4.830745 7.582942 22 C 7.156627 9.400857 4.873224 3.508506 8.194912 23 C 7.102191 9.283389 5.087697 2.591610 8.037013 24 C 6.293127 8.421210 4.247783 3.512528 7.227258 25 C 5.456029 7.625638 2.867369 4.834957 6.532960 26 C 4.072834 4.389415 4.436933 11.376484 4.696743 27 C 4.456301 4.460580 5.202564 11.561512 4.816457 28 C 5.557415 5.065109 6.552142 12.880469 5.692211 29 C 6.252437 5.571104 7.218556 13.959564 6.388408 30 C 5.986093 5.509789 6.693023 13.816853 6.298023 31 C 4.965274 4.943854 5.364945 12.590011 5.505011 32 H 2.098319 2.147957 6.249749 9.491486 1.081348 33 H 3.232335 2.144869 6.139402 12.226073 3.141589 34 H 3.125468 4.868567 1.978163 8.185827 4.230526 35 H 5.074859 6.154261 3.322407 10.947905 6.142378 36 H 6.800156 8.875145 3.347510 7.709439 8.101072 37 H 6.781814 9.013691 4.067442 5.635164 7.970075 38 H 7.981750 10.210664 5.833103 3.485203 8.988752 39 H 6.571415 8.566845 4.889479 3.493034 7.377158 40 H 5.060941 7.112272 2.516628 5.651852 6.112384 41 H 4.225860 4.469859 4.949211 10.760425 4.579235 42 H 7.204389 6.302999 8.292663 14.964323 7.221664 43 H 6.782089 6.205976 7.448758 14.722082 7.077421 44 H 3.249215 3.974851 4.100259 10.992733 4.115824 45 H 2.486100 4.178399 2.753166 9.235127 3.722575 46 H 5.595749 6.893458 2.991532 9.634290 6.603053 47 H 6.605914 7.900712 3.466479 10.523888 7.707342 48 H 6.081422 6.932106 4.181135 11.324877 6.976808 11 12 13 14 15 11 C 0.000000 12 C 2.526817 0.000000 13 C 3.362440 1.552914 0.000000 14 C 4.793524 2.546496 1.564733 0.000000 15 C 5.873304 3.915633 2.556940 1.532726 0.000000 16 C 5.434175 2.965225 2.521043 1.502794 2.479702 17 C 7.192099 4.780289 4.816909 3.911428 4.672653 18 C 6.632820 4.378436 4.274662 3.669603 4.346705 19 C 10.306232 8.972895 8.945264 8.922363 9.258433 20 C 7.331998 5.360116 5.290854 4.933027 5.476674 21 C 8.319109 6.398500 6.532345 6.144137 6.767813 22 C 9.191318 7.481137 7.601435 7.342311 7.881222 23 C 9.189606 7.680323 7.642857 7.544203 7.929428 24 C 8.301691 6.837810 6.612951 6.598507 6.864886 25 C 7.330927 5.637652 5.356101 5.236587 5.555962 26 C 3.303658 2.512479 1.523392 2.534484 2.998315 27 C 3.674856 3.573190 2.530479 3.622402 3.668716 28 C 4.355399 4.714149 3.806003 4.770928 4.666705 29 C 4.706420 5.073275 4.347930 5.122254 5.105987 30 C 4.416244 4.389645 3.847362 4.419745 4.646599 31 C 3.726184 3.109071 2.561891 3.121285 3.620968 32 H 3.124697 4.443778 5.207929 6.599944 7.595817 33 H 1.081430 2.868046 3.556715 4.878171 5.897811 34 H 4.256750 2.621980 1.922225 2.517809 3.120428 35 H 4.943222 2.748092 2.168889 1.094316 2.156041 36 H 8.115456 5.739737 5.876481 4.947907 5.671780 37 H 8.564445 6.543208 6.817240 6.307500 7.046698 38 H 10.029651 8.341533 8.562866 8.274819 8.862585 39 H 8.548390 7.299912 6.958774 7.076797 7.206960 40 H 6.778943 5.149778 4.638487 4.608933 4.778937 41 H 3.917498 3.806016 2.718062 3.862658 3.820307 42 H 5.539587 6.120685 5.431673 6.174138 6.072241 43 H 5.088503 5.071063 4.695950 5.092827 5.359456 44 H 2.750147 1.092176 2.186343 2.832202 4.238450 45 H 3.306697 1.091950 2.177833 2.720683 4.164019 46 H 6.016554 4.207181 2.770114 2.164155 1.092120 47 H 6.838077 4.714439 3.511646 2.173669 1.093308 48 H 5.865148 4.239674 2.823075 2.172611 1.092813 16 17 18 19 20 16 C 0.000000 17 C 2.432113 0.000000 18 C 2.227087 1.370910 0.000000 19 C 7.737498 6.610777 5.700029 0.000000 20 C 3.593532 2.534620 1.468946 4.231235 0.000000 21 C 4.719297 3.030225 2.502064 3.717945 1.401191 22 C 5.974642 4.406390 3.772803 2.452242 2.422813 23 C 6.323855 5.206167 4.270176 1.429879 2.801360 24 C 5.538099 4.938978 3.760989 2.453934 2.422257 25 C 4.154904 3.759122 2.483806 3.720413 1.400556 26 C 3.861236 6.241800 5.760956 10.318889 6.775283 27 C 4.874742 7.242286 6.568516 10.568315 7.393835 28 C 6.129350 8.533197 7.920823 11.907246 8.774168 29 C 6.573518 8.981235 8.557396 12.946628 9.561248 30 C 5.864881 8.202356 7.961144 12.753677 9.099324 31 C 4.521616 6.839610 6.606258 11.506808 7.767498 32 H 6.690457 7.824572 6.927866 8.732340 6.998705 33 H 5.734670 7.638902 7.206711 11.236917 8.051450 34 H 2.483010 4.233177 3.218426 7.125665 3.819994 35 H 2.118033 4.254461 4.327873 9.803277 5.698952 36 H 3.491505 1.080324 2.212469 6.602204 2.935471 37 H 4.824737 2.743870 2.727386 4.584303 2.160257 38 H 6.864736 5.073300 4.648901 2.669677 3.407358 39 H 6.181273 5.878568 4.631533 2.673060 3.406460 40 H 3.771147 4.025027 2.679995 4.596659 2.148308 41 H 4.893960 7.145958 6.295359 9.810296 6.934660 42 H 7.638751 10.048525 9.634748 13.966803 10.632778 43 H 6.506325 8.755055 8.656322 13.640769 9.868941 44 H 3.401586 5.155802 5.021619 9.898665 6.140507 45 H 2.537266 3.904606 3.523353 8.141797 4.476063 46 H 2.764576 4.803898 4.192958 8.571493 5.087154 47 H 2.691447 4.482283 4.390872 9.416262 5.572264 48 H 3.434034 5.704925 5.403287 10.240481 6.526151 21 22 23 24 25 21 C 0.000000 22 C 1.384514 0.000000 23 C 2.411086 1.401098 0.000000 24 C 2.785035 2.422379 1.400105 0.000000 25 C 2.411702 2.786472 2.411965 1.385595 0.000000 26 C 8.042496 9.088593 9.054320 7.950050 6.735941 27 C 8.720130 9.633922 9.401443 8.184843 7.095086 28 C 10.103155 11.018236 10.763276 9.525734 8.458931 29 C 10.852858 11.867652 11.740008 10.557726 9.409749 30 C 10.325079 11.438871 11.473285 10.385331 9.149822 31 C 8.968578 10.105278 10.199129 9.162228 7.896109 32 H 7.754801 8.195879 7.936713 7.188394 6.689361 33 H 9.071394 10.025171 10.072873 9.161707 8.113088 34 H 5.140649 6.029099 5.875926 4.760379 3.578249 35 H 6.798327 8.068796 8.401711 7.543975 6.168734 36 H 2.931389 4.249792 5.270183 5.277995 4.282302 37 H 1.085519 2.134164 3.389939 3.870255 3.399732 38 H 2.148721 1.084801 2.154755 3.403715 3.871221 39 H 3.869851 3.404022 2.154029 1.084835 2.148916 40 H 3.392418 3.870724 3.396544 2.145379 1.084284 41 H 8.278873 9.078082 8.714158 7.445951 6.457330 42 H 11.931062 12.935220 12.779458 11.576979 10.450289 43 H 11.047370 12.213416 12.331727 11.290355 10.022305 44 H 7.101117 8.260112 8.578302 7.801604 6.565561 45 H 5.411961 6.518989 6.829009 6.112248 4.918081 46 H 6.444831 7.428965 7.305840 6.144679 4.916084 47 H 6.772726 7.923939 8.074059 7.103622 5.794496 48 H 7.831310 8.932648 8.933502 7.818833 6.537532 26 27 28 29 30 26 C 0.000000 27 C 1.394660 0.000000 28 C 2.409077 1.386497 0.000000 29 C 2.824729 2.428070 1.386269 0.000000 30 C 2.443096 2.786353 2.384234 1.390603 0.000000 31 C 1.395656 2.380763 2.725522 2.394702 1.384655 32 H 5.676721 5.669574 6.523968 7.307380 7.313573 33 H 3.108443 3.549373 3.962894 4.017352 3.621719 34 H 3.194994 3.606155 4.991827 5.874076 5.633904 35 H 2.755573 4.035038 4.992271 5.044254 4.090480 36 H 7.295254 8.317909 9.603256 10.019781 9.195732 37 H 8.335773 9.153866 10.522620 11.157585 10.505555 38 H 10.065285 10.655637 12.041683 12.861264 12.386467 39 H 8.180940 8.232325 9.520862 10.646157 10.614796 40 H 5.918686 6.162607 7.504486 8.504781 8.336605 41 H 2.144699 1.082877 2.149946 3.405341 3.869159 42 H 3.908600 3.403085 2.145484 1.084132 2.165531 43 H 3.409777 3.870288 3.382806 2.165787 1.084523 44 H 2.716903 3.956087 4.889949 4.944012 4.017366 45 H 3.458105 4.488311 5.711213 6.126775 5.419313 46 H 3.319598 3.656094 4.744376 5.450239 5.231095 47 H 4.008825 4.730563 5.648388 5.970757 5.416949 48 H 2.664997 3.191154 3.934943 4.247193 3.861852 31 32 33 34 35 31 C 0.000000 32 H 6.550643 0.000000 33 H 3.139654 4.156269 0.000000 34 H 4.434617 4.858900 4.843598 0.000000 35 H 2.818692 7.113691 4.831941 3.514212 0.000000 36 H 7.835782 8.621238 8.571521 5.273179 5.198134 37 H 9.127114 8.207290 9.257340 5.665822 6.807682 38 H 11.037617 8.943763 10.870418 7.050867 8.938815 39 H 9.467260 7.252859 9.426717 5.045078 8.085254 40 H 7.141150 6.344064 7.515588 2.795836 5.624515 41 H 3.367921 5.292308 4.069887 3.159909 4.516775 42 H 3.389714 8.100808 4.783944 6.927305 6.052422 43 H 2.134187 8.112468 4.172361 6.555134 4.560368 44 H 2.781497 5.149464 2.726673 3.621613 2.589581 45 H 4.093090 4.566241 3.808552 2.535240 3.012338 46 H 4.249131 7.342509 6.190023 2.692210 3.060797 47 H 4.433943 8.545465 6.839814 3.936521 2.521384 48 H 3.073918 7.870833 5.721386 3.782156 2.475781 36 37 38 39 40 36 H 0.000000 37 H 2.316182 0.000000 38 H 4.714630 2.461797 0.000000 39 H 6.292106 4.955017 4.297228 0.000000 40 H 4.750327 4.294332 4.955487 2.478344 0.000000 41 H 8.222948 8.823944 10.121460 7.391461 5.480562 42 H 11.082952 12.241128 13.933868 11.624728 9.525346 43 H 9.698265 11.143716 13.129273 11.572802 9.251409 44 H 6.049024 7.106257 9.067599 8.319164 6.120480 45 H 4.811951 5.502555 7.336656 6.690124 4.605609 46 H 5.815389 6.882712 8.456926 6.369872 4.030319 47 H 5.372556 6.964187 8.857466 7.520024 5.130501 48 H 6.701028 8.110842 9.924044 8.085232 5.696004 41 42 43 44 45 41 H 0.000000 42 H 4.289300 0.000000 43 H 4.953139 2.527189 0.000000 44 H 4.439299 5.942806 4.498318 0.000000 45 H 4.563792 7.185199 6.065679 1.775126 0.000000 46 H 3.495197 6.408024 6.066554 4.763888 4.386809 47 H 4.898614 6.887623 5.997370 4.934950 4.812005 48 H 3.552552 5.146459 4.560694 4.424161 4.726232 46 47 48 46 H 0.000000 47 H 1.776905 0.000000 48 H 1.773150 1.772798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320441 0.0724686 0.0654785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3403877850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3005 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3631 723. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74734747 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09382 -24.81373 -24.80112 -19.23160 -14.49398 Alpha occ. eigenvalues -- -14.42699 -14.42498 -14.40832 -14.39370 -10.33426 Alpha occ. eigenvalues -- -10.32953 -10.32697 -10.32622 -10.30159 -10.29743 Alpha occ. eigenvalues -- -10.29121 -10.28795 -10.28756 -10.28689 -10.28000 Alpha occ. eigenvalues -- -10.27861 -10.27279 -10.27142 -10.26932 -10.26854 Alpha occ. eigenvalues -- -10.26270 -10.26156 -10.25955 -10.25889 -10.25505 Alpha occ. eigenvalues -- -10.23407 -8.06241 -5.99938 -5.99572 -5.99309 Alpha occ. eigenvalues -- -1.26942 -1.26236 -1.11768 -1.07428 -1.02012 Alpha occ. eigenvalues -- -0.94257 -0.93792 -0.91127 -0.90908 -0.87419 Alpha occ. eigenvalues -- -0.85645 -0.84480 -0.82972 -0.80568 -0.79489 Alpha occ. eigenvalues -- -0.78430 -0.76732 -0.75951 -0.70014 -0.68664 Alpha occ. eigenvalues -- -0.67038 -0.65732 -0.65217 -0.64786 -0.62912 Alpha occ. eigenvalues -- -0.61690 -0.61534 -0.58500 -0.58266 -0.56581 Alpha occ. eigenvalues -- -0.55910 -0.55761 -0.54379 -0.53621 -0.52121 Alpha occ. eigenvalues -- -0.51136 -0.50095 -0.49861 -0.49061 -0.48535 Alpha occ. eigenvalues -- -0.48060 -0.47815 -0.46707 -0.46234 -0.46051 Alpha occ. eigenvalues -- -0.45392 -0.45171 -0.44909 -0.44324 -0.44140 Alpha occ. eigenvalues -- -0.43201 -0.42611 -0.42163 -0.41531 -0.40119 Alpha occ. eigenvalues -- -0.39987 -0.39592 -0.39412 -0.38597 -0.38240 Alpha occ. eigenvalues -- -0.37800 -0.37432 -0.36964 -0.36170 -0.35699 Alpha occ. eigenvalues -- -0.35059 -0.34694 -0.31921 -0.31707 -0.30500 Alpha occ. eigenvalues -- -0.30190 -0.30028 -0.29555 -0.28719 -0.28042 Alpha occ. eigenvalues -- -0.27268 -0.25689 -0.24737 Alpha virt. eigenvalues -- -0.06580 -0.03478 -0.02112 -0.01577 -0.00079 Alpha virt. eigenvalues -- 0.01139 0.01430 0.03447 0.03626 0.05981 Alpha virt. eigenvalues -- 0.08259 0.09020 0.10323 0.10573 0.10968 Alpha virt. eigenvalues -- 0.12217 0.12910 0.13677 0.13885 0.14534 Alpha virt. eigenvalues -- 0.15425 0.15474 0.15942 0.16331 0.17198 Alpha virt. eigenvalues -- 0.17427 0.17607 0.18126 0.18388 0.18522 Alpha virt. eigenvalues -- 0.18860 0.19830 0.20125 0.20875 0.21696 Alpha virt. eigenvalues -- 0.22682 0.23175 0.23518 0.24087 0.25090 Alpha virt. eigenvalues -- 0.25475 0.26174 0.26894 0.27287 0.28378 Alpha virt. eigenvalues -- 0.29042 0.30318 0.30636 0.31424 0.32210 Alpha virt. eigenvalues -- 0.33046 0.33605 0.34376 0.35278 0.36894 Alpha virt. eigenvalues -- 0.37409 0.39162 0.39508 0.40410 0.40919 Alpha virt. eigenvalues -- 0.43974 0.44064 0.45059 0.47464 0.48334 Alpha virt. eigenvalues -- 0.49288 0.49964 0.50685 0.51177 0.51908 Alpha virt. eigenvalues -- 0.52361 0.53403 0.53785 0.54017 0.54532 Alpha virt. eigenvalues -- 0.54545 0.55419 0.55740 0.56363 0.56882 Alpha virt. eigenvalues -- 0.57294 0.57870 0.58244 0.58752 0.59016 Alpha virt. eigenvalues -- 0.59202 0.59490 0.59781 0.60509 0.60635 Alpha virt. eigenvalues -- 0.60655 0.61525 0.61737 0.62591 0.63087 Alpha virt. eigenvalues -- 0.64238 0.64429 0.65792 0.66077 0.66469 Alpha virt. eigenvalues -- 0.66589 0.66963 0.67539 0.68586 0.69323 Alpha virt. eigenvalues -- 0.70690 0.71000 0.71541 0.72561 0.73295 Alpha virt. eigenvalues -- 0.73434 0.74494 0.75005 0.75808 0.77351 Alpha virt. eigenvalues -- 0.77518 0.78216 0.78873 0.79137 0.79540 Alpha virt. eigenvalues -- 0.80122 0.80398 0.80587 0.81258 0.82242 Alpha virt. eigenvalues -- 0.82667 0.82942 0.83243 0.83603 0.84591 Alpha virt. eigenvalues -- 0.84817 0.85130 0.85646 0.86150 0.86880 Alpha virt. eigenvalues -- 0.87568 0.87947 0.88614 0.88858 0.89175 Alpha virt. eigenvalues -- 0.89803 0.90058 0.90824 0.91510 0.92440 Alpha virt. eigenvalues -- 0.93199 0.93253 0.94411 0.94856 0.95197 Alpha virt. eigenvalues -- 0.96157 0.97015 0.97191 0.98534 0.99292 Alpha virt. eigenvalues -- 1.00648 1.01290 1.02466 1.02699 1.02852 Alpha virt. eigenvalues -- 1.04155 1.05687 1.07673 1.09162 1.10616 Alpha virt. eigenvalues -- 1.11333 1.11571 1.12083 1.12674 1.13741 Alpha virt. eigenvalues -- 1.14489 1.15603 1.17182 1.17880 1.18546 Alpha virt. eigenvalues -- 1.19359 1.20522 1.21103 1.21584 1.22661 Alpha virt. eigenvalues -- 1.23415 1.24219 1.25459 1.27389 1.27921 Alpha virt. eigenvalues -- 1.28851 1.29764 1.29930 1.31415 1.31569 Alpha virt. eigenvalues -- 1.33639 1.33792 1.35263 1.35663 1.36462 Alpha virt. eigenvalues -- 1.37106 1.37351 1.37736 1.38134 1.38330 Alpha virt. eigenvalues -- 1.39039 1.39905 1.40922 1.41574 1.42933 Alpha virt. eigenvalues -- 1.43811 1.43860 1.44787 1.46355 1.47676 Alpha virt. eigenvalues -- 1.47878 1.49177 1.50076 1.50842 1.50952 Alpha virt. eigenvalues -- 1.51780 1.52627 1.52948 1.54593 1.54903 Alpha virt. eigenvalues -- 1.56074 1.57664 1.60141 1.61287 1.63301 Alpha virt. eigenvalues -- 1.64259 1.66833 1.67762 1.68823 1.70011 Alpha virt. eigenvalues -- 1.70853 1.74425 1.75631 1.75812 1.76661 Alpha virt. eigenvalues -- 1.77609 1.77918 1.78751 1.79755 1.80549 Alpha virt. eigenvalues -- 1.80782 1.81145 1.82413 1.82709 1.83750 Alpha virt. eigenvalues -- 1.83921 1.84904 1.86044 1.86841 1.87536 Alpha virt. eigenvalues -- 1.88060 1.89271 1.89482 1.90462 1.91478 Alpha virt. eigenvalues -- 1.92432 1.92836 1.93442 1.94039 1.94308 Alpha virt. eigenvalues -- 1.94977 1.95101 1.95762 1.96242 1.96997 Alpha virt. eigenvalues -- 1.97160 1.97722 1.98176 1.98931 1.99520 Alpha virt. eigenvalues -- 2.01279 2.01756 2.03099 2.04056 2.05569 Alpha virt. eigenvalues -- 2.05953 2.07096 2.07384 2.08072 2.08799 Alpha virt. eigenvalues -- 2.10242 2.10842 2.11205 2.12091 2.12298 Alpha virt. eigenvalues -- 2.12758 2.14306 2.15299 2.16263 2.16773 Alpha virt. eigenvalues -- 2.17565 2.19018 2.21595 2.23159 2.23500 Alpha virt. eigenvalues -- 2.24020 2.24950 2.25975 2.27334 2.27602 Alpha virt. eigenvalues -- 2.28350 2.29038 2.29597 2.30263 2.31059 Alpha virt. eigenvalues -- 2.31556 2.32782 2.33142 2.33717 2.34400 Alpha virt. eigenvalues -- 2.35764 2.35959 2.36999 2.37334 2.38090 Alpha virt. eigenvalues -- 2.40057 2.40430 2.41059 2.41303 2.42017 Alpha virt. eigenvalues -- 2.42430 2.44092 2.45226 2.45580 2.46617 Alpha virt. eigenvalues -- 2.48439 2.49506 2.49985 2.50654 2.51017 Alpha virt. eigenvalues -- 2.51712 2.52462 2.53057 2.54206 2.54935 Alpha virt. eigenvalues -- 2.56704 2.57604 2.58293 2.58729 2.59516 Alpha virt. eigenvalues -- 2.59988 2.60813 2.62496 2.63415 2.63918 Alpha virt. eigenvalues -- 2.64500 2.65411 2.66192 2.66524 2.66740 Alpha virt. eigenvalues -- 2.67343 2.69826 2.69976 2.71104 2.71456 Alpha virt. eigenvalues -- 2.72909 2.74239 2.75685 2.76643 2.76803 Alpha virt. eigenvalues -- 2.78670 2.79149 2.81071 2.82628 2.83457 Alpha virt. eigenvalues -- 2.84325 2.84504 2.85883 2.87735 2.89291 Alpha virt. eigenvalues -- 2.90693 2.92219 2.92725 2.94261 2.95791 Alpha virt. eigenvalues -- 2.97396 2.98347 3.03392 3.05165 3.06498 Alpha virt. eigenvalues -- 3.07302 3.08240 3.09610 3.10252 3.14335 Alpha virt. eigenvalues -- 3.15689 3.18837 3.19361 3.20670 3.22767 Alpha virt. eigenvalues -- 3.24664 3.26660 3.28020 3.30879 3.34758 Alpha virt. eigenvalues -- 3.37499 3.38101 3.39981 3.41135 3.47328 Alpha virt. eigenvalues -- 3.48698 3.49599 3.50267 3.51087 3.53018 Alpha virt. eigenvalues -- 3.54126 3.58748 3.60288 3.79298 3.80827 Alpha virt. eigenvalues -- 3.85380 3.97644 4.05509 4.07694 4.08090 Alpha virt. eigenvalues -- 4.11574 4.12976 4.15002 4.16957 4.17240 Alpha virt. eigenvalues -- 4.20438 4.24675 4.26851 4.29062 4.32872 Alpha virt. eigenvalues -- 4.35622 4.39905 4.42451 4.44382 4.45924 Alpha virt. eigenvalues -- 4.47442 4.49468 4.55152 4.65644 4.66386 Alpha virt. eigenvalues -- 4.70341 4.77736 4.88810 4.92934 5.34142 Alpha virt. eigenvalues -- 5.78355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.279961 -0.000068 0.000000 -0.000421 -0.000012 -0.000004 2 F -0.000068 9.100796 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.088052 0.000000 -0.000000 -0.000000 4 O -0.000421 0.000018 0.000000 8.231753 -0.002807 0.002908 5 N -0.000012 -0.000025 -0.000000 -0.002807 6.742535 0.289142 6 N -0.000004 -0.000001 -0.000000 0.002908 0.289142 6.790953 7 N -0.000000 -0.000000 0.000000 -0.000067 -0.076922 -0.068558 8 N -0.081815 -0.000000 0.000000 -0.015631 -0.000027 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000353 -0.119478 0.471288 11 C 0.000000 0.000009 -0.000001 0.000872 0.376667 -0.107749 12 C 0.001368 -0.006772 0.000000 -0.060479 0.240425 -0.055416 13 C 0.001450 0.001849 -0.000033 0.233111 -0.053605 -0.002431 14 C -0.058794 -0.007532 0.000000 -0.048758 0.004098 -0.000016 15 C 0.000602 -0.000105 -0.000000 -0.006139 -0.000096 0.000000 16 C 0.311602 0.000271 -0.000000 -0.010451 0.000047 -0.000050 17 C 0.315847 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086065 0.000000 0.000000 0.000499 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003146 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000242 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000222 -0.061301 0.003649 -0.051883 -0.003920 0.000059 27 C 0.000003 0.002914 -0.038484 -0.008946 0.000860 0.000018 28 C 0.000000 -0.000059 0.287609 0.000752 -0.000012 0.000001 29 C 0.000000 0.002969 -0.043556 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042653 0.003386 -0.000060 -0.000004 0.000000 31 C -0.000025 0.279988 0.000110 0.003005 -0.000963 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005452 -0.048391 33 H -0.000000 -0.000092 -0.000000 0.000030 -0.042915 0.003047 34 H 0.000977 0.000002 0.000000 0.285952 -0.000776 0.003173 35 H -0.001848 0.016075 -0.000000 0.003485 -0.000001 -0.000002 36 H -0.028097 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000056 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000041 -0.000000 0.000000 0.000122 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000767 0.015544 -0.000036 0.000006 42 H -0.000000 -0.000019 -0.000919 0.000000 0.000000 -0.000000 43 H 0.000000 0.000080 -0.000018 0.000000 0.000000 0.000000 44 H 0.000127 0.014625 -0.000000 0.003311 -0.032687 0.002881 45 H -0.000972 0.000124 -0.000000 -0.002051 -0.034518 0.005529 46 H 0.000117 -0.000005 0.000000 0.012064 -0.000002 -0.000000 47 H 0.002655 -0.000002 0.000000 0.000164 0.000001 -0.000000 48 H -0.000243 0.000054 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081815 -0.000000 -0.000000 0.000000 0.001368 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006772 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000067 -0.015631 -0.000000 0.000353 0.000872 -0.060479 5 N -0.076922 -0.000027 -0.000000 -0.119478 0.376667 0.240425 6 N -0.068558 -0.000035 -0.000000 0.471288 -0.107749 -0.055416 7 N 6.760339 0.000000 0.000000 0.454781 0.509903 0.005947 8 N 0.000000 6.961870 -0.000000 0.000001 -0.000004 -0.005512 9 N 0.000000 -0.000000 6.724717 -0.000000 -0.000000 0.000000 10 C 0.454781 0.000001 -0.000000 4.717596 -0.128220 0.008997 11 C 0.509903 -0.000004 -0.000000 -0.128220 4.709099 -0.037892 12 C 0.005947 -0.005512 0.000000 0.008997 -0.037892 5.088781 13 C 0.000008 -0.002824 0.000000 0.000243 -0.004041 0.335112 14 C -0.000000 -0.062085 0.000000 0.000006 0.000122 -0.072047 15 C 0.000000 -0.004854 -0.000000 -0.000000 -0.000000 0.005259 16 C -0.000000 0.405432 0.000000 0.000001 -0.000011 -0.008257 17 C 0.000000 -0.104145 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000774 0.000185 0.004783 -0.003156 -0.003403 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004844 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.511745 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.521711 -0.019837 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019837 0.512941 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.538144 -0.026355 -0.024971 47 H -0.000000 -0.000001 -0.000003 -0.026355 0.546903 -0.025707 48 H -0.000001 -0.000006 -0.000003 -0.024971 -0.025707 0.540967 Mulliken charges: 1 1 S 0.340422 2 F -0.301123 3 F -0.299028 4 O -0.586226 5 N -0.290433 6 N -0.286334 7 N -0.513974 8 N -0.526074 9 N -0.521726 10 C 0.183484 11 C 0.276037 12 C -0.115945 13 C 0.239741 14 C -0.173000 15 C -0.379240 16 C 0.055740 17 C -0.398888 18 C 0.268460 19 C 0.278163 20 C 0.055570 21 C -0.154087 22 C -0.115056 23 C 0.034414 24 C -0.111198 25 C -0.142832 26 C -0.052763 27 C -0.184414 28 C 0.357840 29 C -0.188926 30 C -0.182889 31 C 0.332444 32 H 0.161510 33 H 0.183727 34 H 0.352100 35 H 0.169568 36 H 0.205775 37 H 0.160296 38 H 0.174492 39 H 0.174598 40 H 0.169604 41 H 0.180915 42 H 0.171316 43 H 0.173507 44 H 0.180217 45 H 0.183510 46 H 0.156920 47 H 0.150328 48 H 0.153458 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340422 2 F -0.301123 3 F -0.299028 4 O -0.234126 5 N -0.290433 6 N -0.286334 7 N -0.513974 8 N -0.526074 9 N -0.521726 10 C 0.344994 11 C 0.459764 12 C 0.247782 13 C 0.239741 14 C -0.003432 15 C 0.081466 16 C 0.055740 17 C -0.193113 18 C 0.268460 19 C 0.278163 20 C 0.055570 21 C 0.006208 22 C 0.059436 23 C 0.034414 24 C 0.063400 25 C 0.026772 26 C -0.052763 27 C -0.003498 28 C 0.357840 29 C -0.017610 30 C -0.009382 31 C 0.332444 Electronic spatial extent (au): = 99888.2198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4537 Y= 0.7974 Z= -3.1475 Tot= 10.9463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9461 YY= -190.3610 ZZ= -228.8107 XY= -85.7215 XZ= -80.0366 YZ= -7.7166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7599 YY= 15.3449 ZZ= -23.1048 XY= -85.7215 XZ= -80.0366 YZ= -7.7166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.8982 YYY= -4984.5298 ZZZ= -3825.8727 XYY= -898.1422 XXY= -1654.5774 XXZ= -1189.0810 XZZ= -904.5342 YZZ= -1544.1987 YYZ= -1196.8938 XYZ= -498.8530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4040.2380 YYYY= -91466.9330 ZZZZ= -57697.9160 XXXY= -2106.0955 XXXZ= -2706.3247 YYYX= -10608.2938 YYYZ= -26884.3103 ZZZX= -11430.9212 ZZZY= -23624.1351 XXYY= -15901.1287 XXZZ= -10625.8201 YYZZ= -21498.0779 XXYZ= -8327.6894 YYXZ= -4485.8943 ZZXY= -4872.1139 N-N= 3.123340387785D+03 E-N=-1.044631689917D+04 KE= 1.781245455698D+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 0.000811467 -0.000491166 0.000486812 2 9 0.001205933 -0.000378876 -0.000557068 3 9 0.002411158 -0.000721766 -0.001285234 4 8 0.002799420 0.000179027 0.000673751 5 7 0.000993321 0.001628357 -0.001729669 6 7 0.000662727 0.001224009 -0.001107213 7 7 0.002246560 0.000061441 0.001065536 8 7 0.001818014 0.000118234 -0.000544325 9 7 0.000885327 -0.000470548 0.000749319 10 6 0.002396560 0.000080027 0.001621957 11 6 -0.004457332 -0.002242407 -0.000327510 12 6 -0.002363786 -0.000791119 -0.000184425 13 6 -0.001858419 0.000498730 -0.000781894 14 6 -0.000047736 0.000422053 0.000067581 15 6 0.000222134 0.000163268 -0.000119285 16 6 -0.001504027 0.000397603 0.000270232 17 6 -0.000158282 -0.000007420 -0.000098485 18 6 -0.000398030 0.000270699 -0.000117764 19 6 -0.001372751 0.000785474 -0.001290596 20 6 -0.000318796 0.000017228 -0.000249189 21 6 -0.000732785 0.000481198 0.000776970 22 6 -0.000126116 -0.000083472 0.001328644 23 6 -0.000235915 0.000129279 -0.000147197 24 6 0.001437824 -0.000519543 -0.000648112 25 6 0.000437478 -0.000062612 -0.000318232 26 6 -0.000139709 0.000207225 0.000427893 27 6 0.000508161 0.000151495 -0.000293536 28 6 -0.002881552 0.000799295 0.001696856 29 6 0.000432909 -0.000096706 -0.000324341 30 6 -0.000173956 0.000037480 0.000033862 31 6 -0.000923397 0.000298889 0.000430041 32 1 0.000323445 0.000016765 0.000218698 33 1 -0.000258948 -0.000068980 0.000328258 34 1 -0.001356445 -0.001362003 0.000539577 35 1 0.000313376 -0.000316913 0.000156071 36 1 -0.000346733 0.000149429 0.000090626 37 1 0.000180122 -0.000300820 0.000141410 38 1 -0.000474543 0.000201006 -0.000111989 39 1 -0.000112320 0.000031499 -0.000408852 40 1 0.000332720 -0.000259736 0.000054374 41 1 -0.000006757 -0.000207195 -0.000392859 42 1 -0.000313631 0.000138169 -0.000066873 43 1 0.000181563 -0.000000097 -0.000193403 44 1 0.000442483 -0.000183914 0.000435313 45 1 -0.000403365 0.000174243 -0.000317096 46 1 -0.000029415 -0.000357353 0.000048249 47 1 0.000158518 0.000301803 0.000024139 48 1 -0.000206477 -0.000041277 -0.000051021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457332 RMS 0.000908744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003909015 RMS 0.000589572 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 0.00333 0.00457 0.00729 Eigenvalues --- 0.01156 0.01177 0.01266 0.01450 0.01694 Eigenvalues --- 0.01694 0.01715 0.01716 0.01722 0.01801 Eigenvalues --- 0.02007 0.02078 0.02081 0.02142 0.02149 Eigenvalues --- 0.02166 0.02183 0.02184 0.02187 0.02208 Eigenvalues --- 0.02213 0.02219 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02470 0.02525 0.02558 0.04029 0.04234 Eigenvalues --- 0.04673 0.05036 0.05397 0.05584 0.05648 Eigenvalues --- 0.05828 0.05955 0.07261 0.09572 0.12870 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.16639 0.17324 0.17817 0.22000 0.22023 Eigenvalues --- 0.22381 0.22966 0.23133 0.23500 0.23682 Eigenvalues --- 0.23974 0.24000 0.24602 0.24968 0.24994 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26436 0.27405 0.29173 Eigenvalues --- 0.30042 0.30987 0.32086 0.33440 0.34319 Eigenvalues --- 0.34433 0.34490 0.34562 0.34569 0.34588 Eigenvalues --- 0.35336 0.35416 0.35420 0.35453 0.35482 Eigenvalues --- 0.35500 0.35649 0.35822 0.35832 0.35867 Eigenvalues --- 0.35955 0.39511 0.41007 0.41728 0.42430 Eigenvalues --- 0.42868 0.43181 0.45484 0.45514 0.45908 Eigenvalues --- 0.46742 0.46765 0.47000 0.47108 0.47607 Eigenvalues --- 0.47798 0.48125 0.48194 0.48994 0.52147 Eigenvalues --- 0.52662 0.53980 0.54489 0.57587 0.58606 Eigenvalues --- 0.61921 0.63705 1.26665 RFO step: Lambda=-5.47670454D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04577672 RMS(Int)= 0.00044158 Iteration 2 RMS(Cart)= 0.00075324 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00041 0.00000 -0.00132 -0.00132 3.28348 R2 3.24011 -0.00068 0.00000 -0.00211 -0.00211 3.23800 R3 2.56050 -0.00137 0.00000 -0.00253 -0.00253 2.55796 R4 2.52903 0.00281 0.00000 0.00488 0.00488 2.53391 R5 2.64236 0.00205 0.00000 0.00447 0.00447 2.64683 R6 1.83970 0.00119 0.00000 0.00226 0.00226 1.84196 R7 2.54718 0.00151 0.00000 0.00245 0.00245 2.54963 R8 2.54703 -0.00242 0.00000 -0.00455 -0.00455 2.54248 R9 2.72223 0.00200 0.00000 0.00505 0.00505 2.72728 R10 2.49499 0.00028 0.00000 0.00050 0.00050 2.49549 R11 2.56417 0.00021 0.00000 0.00068 0.00068 2.56486 R12 2.48921 0.00391 0.00000 0.00635 0.00635 2.49556 R13 2.46143 0.00067 0.00000 0.00105 0.00106 2.46249 R14 2.60218 0.00039 0.00000 0.00087 0.00087 2.60305 R15 2.19536 0.00125 0.00000 0.00099 0.00099 2.19635 R16 2.04345 0.00039 0.00000 0.00109 0.00109 2.04454 R17 2.04361 -0.00013 0.00000 -0.00036 -0.00036 2.04325 R18 2.93458 -0.00007 0.00000 -0.00027 -0.00027 2.93431 R19 2.06391 -0.00056 0.00000 -0.00162 -0.00162 2.06230 R20 2.06349 -0.00029 0.00000 -0.00083 -0.00083 2.06265 R21 2.95692 -0.00075 0.00000 -0.00281 -0.00281 2.95410 R22 2.87879 0.00059 0.00000 0.00195 0.00195 2.88074 R23 2.89643 0.00000 0.00000 0.00001 0.00001 2.89644 R24 2.83987 -0.00016 0.00000 -0.00048 -0.00048 2.83938 R25 2.06796 -0.00046 0.00000 -0.00134 -0.00134 2.06661 R26 2.06381 0.00018 0.00000 0.00051 0.00051 2.06432 R27 2.06605 -0.00029 0.00000 -0.00085 -0.00085 2.06520 R28 2.06512 0.00004 0.00000 0.00011 0.00011 2.06523 R29 2.59065 0.00021 0.00000 0.00041 0.00041 2.59105 R30 2.04152 0.00022 0.00000 0.00062 0.00062 2.04214 R31 2.77591 -0.00012 0.00000 -0.00033 -0.00033 2.77558 R32 2.70208 -0.00079 0.00000 -0.00192 -0.00192 2.70016 R33 2.64787 0.00094 0.00000 0.00208 0.00208 2.64994 R34 2.64667 0.00112 0.00000 0.00246 0.00246 2.64913 R35 2.61635 -0.00012 0.00000 -0.00025 -0.00025 2.61610 R36 2.05133 -0.00021 0.00000 -0.00061 -0.00061 2.05073 R37 2.64769 0.00092 0.00000 0.00203 0.00203 2.64972 R38 2.04998 -0.00004 0.00000 -0.00010 -0.00010 2.04988 R39 2.64581 0.00077 0.00000 0.00169 0.00169 2.64750 R40 2.61839 -0.00023 0.00000 -0.00047 -0.00047 2.61792 R41 2.05004 0.00004 0.00000 0.00012 0.00012 2.05016 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00057 0.00000 0.00125 0.00125 2.63678 R44 2.63741 0.00009 0.00000 0.00023 0.00023 2.63764 R45 2.62010 -0.00009 0.00000 -0.00020 -0.00020 2.61990 R46 2.04634 -0.00005 0.00000 -0.00015 -0.00015 2.04619 R47 2.61967 -0.00008 0.00000 -0.00020 -0.00020 2.61947 R48 2.62786 -0.00011 0.00000 -0.00025 -0.00025 2.62761 R49 2.04871 0.00007 0.00000 0.00020 0.00020 2.04891 R50 2.61662 0.00025 0.00000 0.00052 0.00052 2.61714 R51 2.04945 -0.00006 0.00000 -0.00017 -0.00017 2.04928 A1 1.56306 0.00026 0.00000 0.00064 0.00064 1.56370 A2 1.86598 -0.00118 0.00000 -0.00737 -0.00737 1.85861 A3 1.91385 -0.00045 0.00000 -0.00251 -0.00251 1.91135 A4 2.10033 0.00148 0.00000 0.00627 0.00627 2.10660 A5 2.26789 -0.00102 0.00000 -0.00372 -0.00372 2.26417 A6 1.78418 0.00198 0.00000 0.00744 0.00744 1.79162 A7 1.78338 0.00083 0.00000 0.00486 0.00485 1.78824 A8 1.96180 -0.00084 0.00000 -0.00298 -0.00297 1.95883 A9 2.01442 -0.00206 0.00000 -0.00851 -0.00851 2.00591 A10 2.11997 0.00102 0.00000 0.00417 0.00417 2.12414 A11 2.14877 0.00104 0.00000 0.00435 0.00435 2.15312 A12 1.92892 -0.00030 0.00000 -0.00126 -0.00126 1.92765 A13 2.14588 -0.00017 0.00000 -0.00138 -0.00138 2.14449 A14 2.20838 0.00047 0.00000 0.00263 0.00263 2.21100 A15 1.96580 -0.00073 0.00000 -0.00299 -0.00299 1.96281 A16 1.90864 -0.00014 0.00000 -0.00337 -0.00337 1.90527 A17 1.85130 0.00062 0.00000 0.00588 0.00588 1.85718 A18 1.92474 0.00053 0.00000 0.00214 0.00213 1.92687 A19 1.91332 0.00003 0.00000 0.00102 0.00103 1.91435 A20 1.89768 -0.00030 0.00000 -0.00263 -0.00262 1.89506 A21 1.92254 0.00007 0.00000 -0.00244 -0.00248 1.92007 A22 1.92547 -0.00060 0.00000 -0.00652 -0.00655 1.91892 A23 1.86721 0.00042 0.00000 0.00637 0.00639 1.87360 A24 1.91168 -0.00018 0.00000 -0.00361 -0.00363 1.90805 A25 1.91134 -0.00025 0.00000 0.00075 0.00076 1.91210 A26 1.92521 0.00056 0.00000 0.00571 0.00572 1.93093 A27 1.94209 0.00043 0.00000 0.00096 0.00095 1.94304 A28 1.92901 -0.00119 0.00000 -0.00929 -0.00929 1.91972 A29 1.88492 0.00037 0.00000 0.00454 0.00454 1.88947 A30 1.91195 0.00049 0.00000 0.00086 0.00085 1.91280 A31 1.90544 -0.00037 0.00000 0.00050 0.00049 1.90593 A32 1.88936 0.00026 0.00000 0.00263 0.00264 1.89200 A33 1.91877 0.00038 0.00000 0.00311 0.00311 1.92188 A34 1.93068 -0.00038 0.00000 -0.00339 -0.00339 1.92729 A35 1.92973 0.00009 0.00000 0.00088 0.00088 1.93060 A36 1.89881 -0.00007 0.00000 -0.00105 -0.00104 1.89777 A37 1.89355 -0.00002 0.00000 0.00188 0.00188 1.89542 A38 1.89149 -0.00001 0.00000 -0.00143 -0.00143 1.89006 A39 1.98183 0.00030 0.00000 0.00137 0.00136 1.98319 A40 2.13496 0.00092 0.00000 0.00369 0.00367 2.13863 A41 2.16616 -0.00122 0.00000 -0.00485 -0.00487 2.16129 A42 1.92789 -0.00017 0.00000 -0.00094 -0.00095 1.92694 A43 2.11019 -0.00022 0.00000 -0.00141 -0.00142 2.10878 A44 2.24474 0.00040 0.00000 0.00246 0.00246 2.24719 A45 1.99012 0.00045 0.00000 0.00192 0.00192 1.99204 A46 2.08774 -0.00017 0.00000 -0.00074 -0.00074 2.08699 A47 2.20519 -0.00027 0.00000 -0.00114 -0.00114 2.20405 A48 2.11724 -0.00036 0.00000 -0.00149 -0.00149 2.11575 A49 2.09232 -0.00009 0.00000 -0.00040 -0.00040 2.09191 A50 2.07362 0.00045 0.00000 0.00190 0.00190 2.07552 A51 2.10929 -0.00028 0.00000 -0.00110 -0.00110 2.10819 A52 2.09591 0.00041 0.00000 0.00227 0.00226 2.09818 A53 2.07777 -0.00013 0.00000 -0.00111 -0.00111 2.07665 A54 2.09247 -0.00049 0.00000 -0.00205 -0.00205 2.09042 A55 2.10264 -0.00029 0.00000 -0.00231 -0.00231 2.10033 A56 2.08802 0.00078 0.00000 0.00437 0.00437 2.09239 A57 2.09510 -0.00038 0.00000 -0.00159 -0.00159 2.09351 A58 2.09872 -0.00066 0.00000 -0.00272 -0.00272 2.09600 A59 2.08936 0.00105 0.00000 0.00431 0.00432 2.09368 A60 2.09363 -0.00074 0.00000 -0.00321 -0.00321 2.09042 A61 2.08825 0.00080 0.00000 0.00427 0.00427 2.09252 A62 2.10131 -0.00006 0.00000 -0.00106 -0.00107 2.10024 A63 2.10793 0.00001 0.00000 0.00015 0.00015 2.10808 A64 2.07903 0.00042 0.00000 0.00258 0.00258 2.08161 A65 2.09621 -0.00043 0.00000 -0.00274 -0.00274 2.09347 A66 2.09791 0.00070 0.00000 0.00274 0.00274 2.10064 A67 2.14081 -0.00020 0.00000 -0.00084 -0.00085 2.13996 A68 2.04427 -0.00050 0.00000 -0.00185 -0.00185 2.04242 A69 2.09514 0.00001 0.00000 0.00013 0.00013 2.09527 A70 2.08364 0.00033 0.00000 0.00202 0.00202 2.08566 A71 2.10437 -0.00034 0.00000 -0.00211 -0.00212 2.10225 A72 2.07350 -0.00048 0.00000 -0.00189 -0.00189 2.07161 A73 2.07598 0.00008 0.00000 0.00036 0.00036 2.07635 A74 2.13371 0.00040 0.00000 0.00153 0.00153 2.13523 A75 2.06508 -0.00028 0.00000 -0.00138 -0.00138 2.06370 A76 2.09559 0.00049 0.00000 0.00285 0.00285 2.09845 A77 2.12251 -0.00021 0.00000 -0.00147 -0.00147 2.12104 A78 2.08186 0.00005 0.00000 0.00023 0.00023 2.08209 A79 2.12239 -0.00029 0.00000 -0.00175 -0.00175 2.12064 A80 2.07893 0.00024 0.00000 0.00152 0.00152 2.08046 A81 2.08466 -0.00037 0.00000 -0.00151 -0.00151 2.08315 A82 2.05221 0.00005 0.00000 0.00016 0.00016 2.05236 A83 2.14631 0.00032 0.00000 0.00134 0.00134 2.14765 A84 3.13966 0.00008 0.00000 0.00466 0.00466 3.14432 A85 3.14459 -0.00011 0.00000 -0.00623 -0.00623 3.13836 D1 -0.00070 -0.00002 0.00000 -0.00247 -0.00248 -0.00318 D2 3.11845 0.00009 0.00000 0.00716 0.00719 3.12563 D3 0.00740 0.00002 0.00000 0.00157 0.00157 0.00898 D4 -3.10735 -0.00006 0.00000 -0.00213 -0.00212 -3.10948 D5 1.18138 0.00068 0.00000 0.04417 0.04418 1.22555 D6 -0.93122 0.00125 0.00000 0.05452 0.05451 -0.87671 D7 -3.02568 0.00066 0.00000 0.04747 0.04748 -2.97820 D8 0.00521 -0.00001 0.00000 -0.00080 -0.00080 0.00440 D9 3.10102 -0.00003 0.00000 -0.00008 -0.00009 3.10094 D10 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-0.00142 -0.00142 0.01089 D29 3.13711 0.00003 0.00000 0.00082 0.00082 3.13793 D30 0.87250 0.00075 0.00000 0.05478 0.05478 0.92728 D31 2.99333 -0.00007 0.00000 0.04277 0.04277 3.03609 D32 -1.17646 0.00035 0.00000 0.04801 0.04801 -1.12845 D33 3.01004 0.00044 0.00000 0.04988 0.04988 3.05992 D34 -1.15232 -0.00038 0.00000 0.03787 0.03787 -1.11445 D35 0.96108 0.00003 0.00000 0.04312 0.04312 1.00419 D36 -1.18431 0.00042 0.00000 0.04862 0.04862 -1.13569 D37 0.93652 -0.00040 0.00000 0.03660 0.03660 0.97312 D38 3.04991 0.00001 0.00000 0.04185 0.04185 3.09176 D39 -1.03206 -0.00036 0.00000 -0.01719 -0.01718 -1.04923 D40 1.09632 -0.00027 0.00000 -0.02187 -0.02185 1.07447 D41 -3.12307 -0.00040 0.00000 -0.02126 -0.02125 3.13886 D42 3.13207 0.00006 0.00000 -0.00762 -0.00763 3.12444 D43 -1.02274 0.00015 0.00000 -0.01229 -0.01230 -1.03504 D44 1.04105 0.00001 0.00000 -0.01169 -0.01170 1.02935 D45 1.02708 0.00013 0.00000 -0.00984 -0.00985 1.01724 D46 -3.12773 0.00022 0.00000 -0.01452 -0.01452 3.14094 D47 -1.06393 0.00009 0.00000 -0.01391 -0.01392 -1.07785 D48 -0.02767 0.00001 0.00000 0.02193 0.02194 -0.00573 D49 3.13598 -0.00003 0.00000 0.01929 0.01930 -3.12790 D50 2.05570 0.00020 0.00000 0.02311 0.02311 2.07880 D51 -1.06384 0.00017 0.00000 0.02047 0.02047 -1.04337 D52 -2.12230 0.00017 0.00000 0.02272 0.02271 -2.09959 D53 1.04135 0.00013 0.00000 0.02009 0.02008 1.06142 D54 0.99845 -0.00032 0.00000 0.00125 0.00125 0.99970 D55 3.09590 -0.00040 0.00000 -0.00021 -0.00021 3.09569 D56 -1.09186 -0.00060 0.00000 -0.00363 -0.00364 -1.09550 D57 -1.13980 0.00056 0.00000 0.01177 0.01177 -1.12803 D58 0.95765 0.00048 0.00000 0.01031 0.01031 0.96796 D59 3.05308 0.00029 0.00000 0.00688 0.00689 3.05996 D60 3.07725 0.00017 0.00000 0.00778 0.00778 3.08503 D61 -1.10848 0.00009 0.00000 0.00632 0.00632 -1.10216 D62 0.98694 -0.00011 0.00000 0.00289 0.00289 0.98984 D63 2.35729 0.00007 0.00000 0.02157 0.02156 2.37886 D64 -0.80915 0.00022 0.00000 0.03233 0.03232 -0.77683 D65 -1.77988 0.00015 0.00000 0.01717 0.01718 -1.76270 D66 1.33686 0.00030 0.00000 0.02794 0.02794 1.36480 D67 0.29621 0.00014 0.00000 0.01982 0.01982 0.31603 D68 -2.87023 0.00029 0.00000 0.03058 0.03058 -2.83965 D69 -0.01258 -0.00002 0.00000 -0.00048 -0.00048 -0.01306 D70 -3.13605 -0.00005 0.00000 -0.00290 -0.00290 -3.13895 D71 3.09954 0.00006 0.00000 0.00350 0.00351 3.10305 D72 -0.02393 0.00003 0.00000 0.00108 0.00109 -0.02284 D73 2.86340 0.00000 0.00000 0.00119 0.00120 2.86460 D74 -0.28177 0.00003 0.00000 0.00282 0.00282 -0.27895 D75 -0.29723 0.00005 0.00000 0.00376 0.00376 -0.29347 D76 2.84078 0.00008 0.00000 0.00539 0.00539 2.84617 D77 3.12547 0.00004 0.00000 0.00224 0.00224 3.12770 D78 -0.03851 0.00011 0.00000 0.00526 0.00526 -0.03324 D79 -0.01258 0.00002 0.00000 0.00063 0.00063 -0.01194 D80 3.10664 0.00008 0.00000 0.00366 0.00366 3.11029 D81 -3.12851 -0.00005 0.00000 -0.00251 -0.00251 -3.13102 D82 0.00633 -0.00008 0.00000 -0.00358 -0.00358 0.00275 D83 0.00959 -0.00002 0.00000 -0.00093 -0.00093 0.00866 D84 -3.13876 -0.00005 0.00000 -0.00200 -0.00200 -3.14076 D85 0.00632 0.00001 0.00000 0.00040 0.00040 0.00672 D86 3.13751 0.00003 0.00000 0.00129 0.00129 3.13880 D87 -3.11312 -0.00006 0.00000 -0.00264 -0.00264 -3.11576 D88 0.01807 -0.00004 0.00000 -0.00174 -0.00174 0.01633 D89 3.14154 -0.00002 0.00000 -0.00100 -0.00100 3.14054 D90 0.00307 -0.00003 0.00000 -0.00115 -0.00115 0.00192 D91 0.01026 -0.00004 0.00000 -0.00185 -0.00185 0.00841 D92 -3.12821 -0.00004 0.00000 -0.00200 -0.00200 -3.13021 D93 3.13871 0.00001 0.00000 0.00071 0.00071 3.13941 D94 -0.00064 0.00005 0.00000 0.00211 0.00211 0.00148 D95 -0.00602 0.00002 0.00000 0.00086 0.00086 -0.00516 D96 3.13783 0.00005 0.00000 0.00226 0.00226 3.14009 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00003 0.00000 0.00125 0.00125 -3.13392 D99 3.13893 -0.00003 0.00000 -0.00122 -0.00122 3.13771 D100 0.00416 -0.00000 0.00000 -0.00016 -0.00016 0.00400 D101 -3.12235 -0.00004 0.00000 -0.00230 -0.00230 -3.12465 D102 0.01142 0.00010 0.00000 0.00384 0.00384 0.01527 D103 -0.00162 -0.00000 0.00000 0.00020 0.00020 -0.00142 D104 3.13215 0.00014 0.00000 0.00634 0.00634 3.13849 D105 -0.01664 0.00008 0.00000 0.00381 0.00381 -0.01283 D106 3.12095 0.00005 0.00000 0.00225 0.00225 3.12320 D107 -3.13681 0.00003 0.00000 0.00120 0.00120 -3.13561 D108 0.00078 -0.00000 0.00000 -0.00036 -0.00036 0.00042 D109 -3.14034 -0.00002 0.00000 -0.00080 -0.00080 -3.14114 D110 0.00138 0.00000 0.00000 0.00002 0.00002 0.00140 D111 0.00917 -0.00016 0.00000 -0.00702 -0.00702 0.00215 D112 -3.13230 -0.00014 0.00000 -0.00621 -0.00620 -3.13850 D113 3.14153 0.00002 0.00000 0.00072 0.00072 -3.14093 D114 -0.00173 0.00003 0.00000 0.00143 0.00143 -0.00030 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00001 0.00000 0.00061 0.00061 3.14035 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00001 0.00000 -0.00052 -0.00052 3.14159 D119 -3.14057 -0.00002 0.00000 -0.00078 -0.00078 -3.14135 D120 0.00221 -0.00003 0.00000 -0.00125 -0.00125 0.00096 D121 3.13804 -0.00003 0.00000 -0.00125 -0.00126 3.13679 D122 0.00038 0.00000 0.00000 0.00028 0.00028 0.00066 D123 -0.00471 -0.00002 0.00000 -0.00080 -0.00080 -0.00551 D124 3.14081 0.00001 0.00000 0.00074 0.00074 3.14155 Item Value Threshold Converged? Maximum Force 0.003909 0.000002 NO RMS Force 0.000590 0.000001 NO Maximum Displacement 0.182148 0.000006 NO RMS Displacement 0.045796 0.000004 NO Predicted change in Energy=-2.838634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982130 7.932515 6.674420 2 9 0 -1.984326 10.852816 2.817656 3 9 0 2.371574 9.366081 -0.041283 4 8 0 1.053494 8.396814 4.467201 5 7 0 1.104830 11.165365 5.108546 6 7 0 2.093329 10.891102 5.984908 7 7 0 2.725828 12.538161 4.576306 8 7 0 -0.494070 7.381866 6.478454 9 7 0 3.797116 4.289349 11.970789 10 6 0 3.040387 11.739109 5.627368 11 6 0 1.501198 12.145398 4.276325 12 6 0 -0.123715 10.408175 5.122969 13 6 0 -0.073029 9.177208 4.177853 14 6 0 -1.372216 8.328048 4.364327 15 6 0 -1.381153 7.110913 3.432789 16 6 0 -1.487069 7.871414 5.791181 17 6 0 -2.192723 7.250837 8.033890 18 6 0 -0.868294 7.029664 7.756477 19 6 0 3.004202 4.755630 11.260361 20 6 0 0.127121 6.455075 8.670964 21 6 0 -0.107361 6.388554 10.051909 22 6 0 0.830203 5.830243 10.903834 23 6 0 2.033314 5.331497 10.384348 24 6 0 2.283357 5.401711 9.007631 25 6 0 1.336316 5.959031 8.164018 26 6 0 0.058599 9.647684 2.733832 27 6 0 1.169832 9.284255 1.972251 28 6 0 1.292887 9.732296 0.666036 29 6 0 0.342099 10.544632 0.068074 30 6 0 -0.770035 10.915893 0.815555 31 6 0 -0.890951 10.465877 2.119741 32 1 0 3.987905 11.785675 6.147559 33 1 0 0.872143 12.536634 3.488733 34 1 0 0.886983 7.980811 5.332822 35 1 0 -2.232475 8.963034 4.134722 36 1 0 -2.739551 7.033221 8.940220 37 1 0 -1.023489 6.792565 10.470407 38 1 0 0.642371 5.784889 11.971232 39 1 0 3.215198 5.016759 8.607022 40 1 0 1.523843 6.008331 7.097223 41 1 0 1.932801 8.652796 2.409966 42 1 0 0.473452 10.876233 -0.955820 43 1 0 -1.545950 11.549658 0.400470 44 1 0 -0.951978 11.064006 4.849393 45 1 0 -0.268867 10.075593 6.152392 46 1 0 -0.496303 6.495419 3.610347 47 1 0 -2.272379 6.503143 3.607910 48 1 0 -1.381676 7.427030 2.386635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939473 0.000000 3 F 8.707349 5.418282 0.000000 4 O 4.623165 4.240436 4.796169 0.000000 5 N 5.441187 3.858594 5.600251 2.842329 0.000000 6 N 5.915145 5.163354 6.222386 3.099381 1.349207 7 N 7.628554 5.302716 5.613351 4.467589 2.189860 8 N 2.555789 5.260209 7.392970 2.733170 4.329895 9 N 9.342503 12.660333 13.118508 8.983461 10.080594 10 C 7.201193 5.824752 6.181600 4.057667 2.084404 11 C 6.602989 3.993415 5.208060 3.780046 1.345424 12 C 4.087349 2.995671 5.829402 2.421038 1.443214 13 C 4.030505 2.882855 4.879843 1.400640 2.491247 14 C 2.843378 3.023462 5.873915 2.428865 3.839269 15 C 3.707604 3.839797 5.589089 2.941268 5.042505 16 C 1.737541 4.240032 7.151279 2.912633 4.246651 17 C 1.713478 6.342458 9.513963 4.957062 5.895339 18 C 2.540530 6.344602 8.761316 4.047432 5.292331 19 C 8.182886 11.547309 12.222260 7.950503 9.084995 20 C 3.979505 7.619682 9.455939 4.722303 5.986114 21 C 4.696334 8.705576 10.811259 6.047286 6.980270 22 C 6.069710 9.926434 11.604894 6.933065 7.881897 23 C 6.758960 10.192213 11.184188 6.735639 7.920238 24 C 6.290803 9.286736 9.879619 5.576622 7.057726 25 C 4.976195 7.972413 8.944647 4.437255 6.041142 26 C 5.264605 2.373376 3.623592 2.357766 3.006197 27 C 6.416882 3.622679 2.346316 2.650634 3.657752 28 C 7.590497 4.077396 1.340888 4.036047 4.671718 29 C 7.843306 3.614890 2.349406 4.946869 5.135506 30 C 6.936872 2.342411 3.606355 4.796408 4.691175 31 C 5.615697 1.353616 4.064929 3.684082 3.661336 32 H 7.981592 6.901161 6.838767 4.787353 3.126732 33 H 6.797200 3.383047 4.976115 4.257746 2.135022 34 H 4.095394 4.776912 5.744910 0.974723 3.199865 35 H 2.841481 2.316790 6.228863 3.350931 4.115361 36 H 2.449781 7.255719 10.594019 6.021169 6.821700 37 H 4.421004 8.716274 11.342181 6.551790 7.238830 38 H 6.767978 10.787557 12.653680 7.956235 8.732689 39 H 7.116423 9.726838 9.717072 5.765055 7.382299 40 H 4.917829 7.354657 7.934192 3.583726 5.543050 41 H 6.546825 4.511117 2.590351 2.251871 3.779004 42 H 8.878461 4.503369 2.592259 5.991087 6.103996 43 H 7.383006 2.553537 4.506678 5.765052 5.416668 44 H 4.154332 2.288733 6.152045 3.358855 2.075546 45 H 3.496725 3.829796 6.770299 2.721545 2.040651 46 H 4.199181 4.672202 5.458921 2.598341 5.159130 47 H 3.456925 4.430251 6.563484 3.922474 5.949265 48 H 4.604569 3.504993 4.872535 3.346534 5.250396 6 7 8 9 10 6 N 0.000000 7 N 2.257658 0.000000 8 N 4.387819 6.369717 0.000000 9 N 9.072861 11.129642 7.625200 0.000000 10 C 1.320557 1.357263 5.674707 9.813794 0.000000 11 C 2.200712 1.320594 5.614420 11.233589 2.087939 12 C 2.427229 3.599386 3.336623 9.985269 3.469487 13 C 3.300907 4.391853 2.948439 9.979932 4.284599 14 C 4.604946 5.879112 2.477082 10.044469 5.718538 15 C 5.733687 6.901445 3.183773 10.376567 6.766564 16 C 4.687781 6.403355 1.303092 8.884895 5.956824 17 C 5.984989 8.006424 2.306940 7.755499 7.302148 18 C 5.178838 7.305801 1.377473 6.858265 6.479950 19 C 8.142733 10.262644 6.480868 1.162256 8.972229 20 C 5.546098 7.779681 2.460065 5.389627 6.758077 21 C 6.454183 8.707862 3.729048 4.830497 7.623209 22 C 7.169631 9.414200 4.872907 3.509319 8.224397 23 C 7.089984 9.281644 5.084062 2.591113 8.043664 24 C 6.269480 8.411976 4.246393 3.508436 7.222318 25 C 5.444897 7.621507 2.866338 4.830620 6.538176 26 C 4.031837 4.343234 4.411527 11.314135 4.651631 27 C 4.419979 4.448610 5.166577 11.481397 4.783844 28 C 5.502175 5.021594 6.519351 12.794306 5.629908 29 C 6.180272 5.475443 7.196891 13.883095 6.293908 30 C 5.909456 5.384799 6.680863 13.755334 6.192781 31 C 4.901659 4.838405 5.354159 12.536771 5.420330 32 H 2.101461 2.151258 6.292148 9.494278 1.081923 33 H 3.229545 2.149178 6.113641 12.186815 3.148188 34 H 3.217185 4.972233 1.891696 8.133780 4.341510 35 H 5.084605 6.128727 3.318919 10.936327 6.143098 36 H 6.853746 8.900476 3.350228 7.709812 8.156473 37 H 6.828781 9.044870 4.069797 5.635199 8.027353 38 H 8.000923 10.228999 5.832019 3.491283 9.024845 39 H 6.530083 8.547377 4.887045 3.490370 7.355195 40 H 5.040140 7.102004 2.518223 5.645735 6.107552 41 H 4.220900 4.518626 4.904851 10.673551 4.593882 42 H 7.127266 6.199969 8.271344 14.883918 7.118432 43 H 6.698058 6.054984 7.444382 14.667403 6.956352 44 H 3.254717 3.971645 4.052367 10.916234 4.123104 45 H 2.504611 4.185270 2.722719 9.157871 3.740868 46 H 5.627323 6.915919 3.001972 9.653869 6.638737 47 H 6.630513 7.895651 3.489206 10.567753 7.727809 48 H 6.084654 6.913025 4.187226 11.336707 6.975028 11 12 13 14 15 11 C 0.000000 12 C 2.524895 0.000000 13 C 3.361256 1.552770 0.000000 14 C 4.778746 2.541893 1.563244 0.000000 15 C 5.862213 3.912773 2.556537 1.532730 0.000000 16 C 5.430605 2.956416 2.511461 1.502537 2.480241 17 C 7.191737 4.766869 4.803439 3.911433 4.674223 18 C 6.625457 4.347884 4.248640 3.666936 4.354757 19 C 10.278348 8.910820 8.898405 8.914622 9.276291 20 C 7.319885 5.317724 5.257196 4.929824 5.490310 21 C 8.311805 6.360195 6.502485 6.140854 6.779168 22 C 9.179068 7.435444 7.566824 7.338585 7.895995 23 C 9.166260 7.622830 7.599128 7.537745 7.946639 24 C 8.274922 6.778590 6.567624 6.594463 6.886863 25 C 7.308384 5.583417 5.313419 5.233167 5.576379 26 C 3.270925 2.513874 1.524424 2.539131 2.999439 27 C 3.688455 3.586570 2.533938 3.619167 3.655695 28 C 4.347486 4.725233 3.808767 4.769910 4.655863 29 C 4.649230 5.078146 4.351145 5.129318 5.106988 30 C 4.318230 4.385125 3.848882 4.433209 4.658460 31 C 3.632358 3.100219 2.562321 3.136893 3.635956 32 H 3.132831 4.455638 5.212968 6.623142 7.619066 33 H 1.081239 2.862307 3.557244 4.849331 5.875281 34 H 4.340188 2.637735 1.920141 2.482446 3.084038 35 H 4.907933 2.740790 2.170469 1.093605 2.155878 36 H 8.116047 5.727505 5.864056 4.948229 5.673013 37 H 8.567002 6.517463 6.796038 6.305833 7.053888 38 H 10.020243 8.298215 8.529736 8.269899 8.874571 39 H 8.515294 7.235630 6.909365 7.071737 7.230811 40 H 6.754374 5.096151 4.595052 4.608358 4.804453 41 H 3.983446 3.830274 2.724663 3.853327 3.795505 42 H 5.481093 6.125958 5.435064 6.180914 6.072650 43 H 4.966112 5.062384 4.697513 5.110882 5.378156 44 H 2.741512 1.091320 2.187127 2.810224 4.221126 45 H 3.307091 1.091508 2.178130 2.732850 4.174056 46 H 6.029577 4.211473 2.773664 2.166619 1.092392 47 H 6.820682 4.707593 3.508931 2.170884 1.092857 48 H 5.843363 4.237595 2.825622 2.173289 1.092871 16 17 18 19 20 16 C 0.000000 17 C 2.431626 0.000000 18 C 2.225717 1.371127 0.000000 19 C 7.732500 6.606376 5.696021 0.000000 20 C 3.592322 2.533926 1.468772 4.227373 0.000000 21 C 4.717656 3.027321 2.501809 3.715994 1.402290 22 C 5.972885 4.403720 3.772182 2.451158 2.422901 23 C 6.319925 5.202683 4.267177 1.428862 2.798514 24 C 5.537247 4.939913 3.761452 2.451903 2.423277 25 C 4.154403 3.760294 2.484481 3.717171 1.401858 26 C 3.858965 6.237303 5.739349 10.262088 6.741438 27 C 4.862044 7.223921 6.534096 10.494872 7.346037 28 C 6.120306 8.520117 7.889821 11.829434 8.728004 29 C 6.576161 8.984911 8.539999 12.878921 9.527875 30 C 5.877061 8.219552 7.955428 12.699908 9.078063 31 C 4.534983 6.856257 6.601581 11.459933 7.748647 32 H 6.739717 7.894502 6.985050 8.748140 7.049008 33 H 5.712393 7.615216 7.181189 11.202138 8.024708 34 H 2.420369 4.160916 3.140029 7.072491 3.748126 35 H 2.119226 4.258722 4.326202 9.792842 5.695177 36 H 3.491092 1.080653 2.214241 6.600089 2.936761 37 H 4.824311 2.741120 2.728684 4.582076 2.162359 38 H 6.861570 5.068474 4.647121 2.672631 3.406817 39 H 6.179753 5.879218 4.631428 2.674493 3.407208 40 H 3.773913 4.029148 2.683292 4.592651 2.151064 41 H 4.872237 7.114349 6.250270 9.729610 6.876813 42 H 7.641636 10.053202 9.617718 13.896098 10.599130 43 H 6.526309 8.784490 8.660277 13.594113 9.856724 44 H 3.371340 5.120618 4.973335 9.825858 6.083676 45 H 2.544188 3.901347 3.494293 8.068850 4.428111 46 H 2.762430 4.797524 4.196927 8.590874 5.099033 47 H 2.693612 4.489397 4.411268 9.458124 5.603073 48 H 3.435042 5.707918 5.408943 10.252576 6.535591 21 22 23 24 25 21 C 0.000000 22 C 1.384382 0.000000 23 C 2.410471 1.402173 0.000000 24 C 2.789248 2.427114 1.400999 0.000000 25 C 2.415124 2.789145 2.410284 1.385344 0.000000 26 C 8.012723 9.050810 9.003297 7.895467 6.687723 27 C 8.677395 9.582208 9.334520 8.112377 7.030135 28 C 10.061606 10.965975 10.693962 9.450778 8.393994 29 C 10.823676 11.826977 11.681715 10.494465 9.357377 30 C 10.307579 11.410433 11.428299 10.336320 9.110823 31 C 8.953093 10.080266 10.159572 9.119487 7.861657 32 H 7.819468 8.249873 7.964120 7.200034 6.711692 33 H 9.046193 9.998058 10.040509 9.129999 8.083230 34 H 5.078758 5.971963 5.818148 4.701685 3.507871 35 H 6.793907 8.063204 8.393023 7.537971 6.164051 36 H 2.929143 4.248068 5.268929 5.281664 4.285914 37 H 1.085199 2.133096 3.389125 3.874199 3.403364 38 H 2.147163 1.084747 2.158354 3.409192 3.873857 39 H 3.874135 3.409590 2.157498 1.084898 2.148100 40 H 3.396405 3.873389 3.394533 2.143481 1.084274 41 H 8.227294 9.018222 8.638976 7.363534 6.381323 42 H 11.901542 12.893435 12.719145 11.511581 10.396867 43 H 11.038877 12.193378 12.294489 11.249180 9.991758 44 H 7.045525 8.199068 8.509369 7.734334 6.502599 45 H 5.369039 6.465846 6.761356 6.042468 4.854826 46 H 6.454179 7.442919 7.323986 6.168743 4.937826 47 H 6.798938 7.956715 8.113683 7.150166 5.837538 48 H 7.839562 8.943423 8.945212 7.834027 6.551385 26 27 28 29 30 26 C 0.000000 27 C 1.395322 0.000000 28 C 2.409648 1.386391 0.000000 29 C 2.826862 2.428905 1.386162 0.000000 30 C 2.444335 2.786265 2.383046 1.390470 0.000000 31 C 1.395777 2.380086 2.724068 2.394984 1.384931 32 H 5.627076 5.624219 6.444112 7.196682 7.198943 33 H 3.094796 3.600876 4.001119 3.993736 3.531208 34 H 3.196785 3.615578 5.001135 5.881126 5.636144 35 H 2.771328 4.044150 5.005169 5.066311 4.119376 36 H 7.292757 8.300784 9.592063 10.027040 9.217608 37 H 8.317284 9.123476 10.494441 11.142323 10.501535 38 H 10.029534 10.606762 11.992191 12.823045 12.360066 39 H 8.118125 8.149554 9.433495 10.570038 10.554091 40 H 5.867794 6.092810 7.435147 8.448874 8.294901 41 H 2.146468 1.082800 2.148511 3.404971 3.868989 42 H 3.910878 3.404841 2.147204 1.084238 2.164625 43 H 3.411255 3.870144 3.381172 2.164554 1.084434 44 H 2.739130 3.993436 4.930856 4.980501 4.040654 45 H 3.460764 4.491063 5.714632 6.132878 5.425781 46 H 3.318579 3.638264 4.727318 5.444881 5.237020 47 H 4.010687 4.717921 5.638544 5.974911 5.433843 48 H 2.669502 3.182954 3.927850 4.250479 3.874863 31 32 33 34 35 31 C 0.000000 32 H 6.462849 0.000000 33 H 3.044778 4.164285 0.000000 34 H 4.434015 4.975591 4.914917 0.000000 35 H 2.849276 7.121232 4.777716 3.482991 0.000000 36 H 7.856168 8.697323 8.546964 5.202210 5.203279 37 H 9.123837 8.290490 9.237506 5.608619 6.805401 38 H 11.014291 9.006509 10.843969 6.996456 8.931755 39 H 9.414785 7.243222 9.393366 4.992653 8.077853 40 H 7.104665 6.352257 7.487633 2.722017 5.622865 41 H 3.368244 5.292258 4.168085 3.176223 4.518911 42 H 3.389551 7.977247 4.761296 6.935524 6.074206 43 H 2.135297 7.981747 4.044584 6.556212 4.594189 44 H 2.795082 5.158341 2.710617 3.622371 2.562130 45 H 4.098973 4.587430 3.801803 2.528991 3.027298 46 H 4.259365 7.384604 6.195459 2.662103 3.062415 47 H 4.452668 8.575903 6.804795 3.891066 2.515986 48 H 3.089763 7.872404 5.692309 3.759455 2.477695 36 37 38 39 40 36 H 0.000000 37 H 2.311765 0.000000 38 H 4.709859 2.458247 0.000000 39 H 6.295728 4.959048 4.304344 0.000000 40 H 4.756424 4.299104 4.958114 2.474549 0.000000 41 H 8.191344 8.784692 10.065184 7.298549 5.397298 42 H 11.091606 12.226031 13.894567 11.545499 9.468436 43 H 9.733971 11.149283 13.111211 11.519323 9.218266 44 H 6.014774 7.060179 9.007310 8.249506 6.061541 45 H 4.809604 5.476585 7.286934 6.614812 4.544132 46 H 5.807662 6.886701 8.467930 6.397534 4.059132 47 H 5.378918 6.981214 8.885765 7.570599 5.179908 48 H 6.704355 8.116539 9.932668 8.101474 5.713526 41 42 43 44 45 41 H 0.000000 42 H 4.289741 0.000000 43 H 4.952937 2.524085 0.000000 44 H 4.481817 5.980602 4.514595 0.000000 45 H 4.569184 7.191573 6.073582 1.772402 0.000000 46 H 3.463486 6.401705 6.078683 4.755509 4.396745 47 H 4.872332 6.891381 6.023511 4.907770 4.821913 48 H 3.533951 5.148836 4.579072 4.413322 4.736470 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774614 1.771562 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309828 0.0730019 0.0658757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8196586584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.034820 -0.013645 0.017903 Rot= 1.000000 0.000549 0.000385 -0.000654 Ang= 0.11 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2262 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2884 840. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74749641 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000790008 -0.000387031 -0.000430859 2 9 -0.000013724 -0.000501239 -0.000155326 3 9 0.000682834 -0.000248892 -0.000372217 4 8 0.002216057 0.002065528 -0.002771384 5 7 0.002316921 0.000578094 0.000922310 6 7 -0.000374077 -0.001109303 0.001041022 7 7 0.000598627 0.001188593 -0.000560270 8 7 -0.000880385 -0.000909609 0.001024124 9 7 -0.000103121 -0.000154088 0.000137687 10 6 -0.002126579 -0.000121971 -0.001323544 11 6 -0.000007796 -0.000366533 0.000436465 12 6 -0.000287916 -0.000131246 -0.000372140 13 6 -0.000190164 0.000160431 0.000112532 14 6 0.000482604 0.000002025 -0.000464973 15 6 -0.000220841 -0.000006340 -0.000081263 16 6 -0.002171079 0.001010789 0.000104115 17 6 0.000411680 0.000027000 -0.000161730 18 6 0.000147534 -0.000246841 0.000746696 19 6 0.000353687 0.000242459 -0.000194765 20 6 0.000183123 -0.000097803 -0.000005978 21 6 -0.000107718 0.000082931 -0.000255237 22 6 0.000360342 -0.000190705 0.000066890 23 6 -0.000469497 0.000032063 0.000047368 24 6 0.000294083 -0.000182810 0.000217913 25 6 -0.000410953 0.000245994 0.000078323 26 6 -0.000013568 -0.000376017 0.000260675 27 6 -0.000096551 -0.000172734 0.000097378 28 6 -0.001031045 0.000378052 0.000723357 29 6 0.000400042 -0.000132548 -0.000266647 30 6 -0.000080942 -0.000016266 0.000103209 31 6 -0.000409903 0.000020111 0.000198563 32 1 -0.000193015 -0.000055791 -0.000079981 33 1 0.000262376 0.000218584 0.000044604 34 1 -0.000531860 -0.001152364 0.001497507 35 1 -0.000119346 0.000136452 -0.000141599 36 1 -0.000006969 0.000049813 -0.000096768 37 1 0.000021009 -0.000043561 -0.000015751 38 1 0.000003029 0.000002570 -0.000071379 39 1 -0.000085827 0.000028131 0.000029968 40 1 0.000084538 -0.000122522 0.000050811 41 1 0.000069965 -0.000049156 0.000035063 42 1 -0.000101468 0.000034698 0.000042990 43 1 0.000030541 0.000005355 -0.000044193 44 1 0.000329814 0.000261040 -0.000003768 45 1 0.000159140 0.000050721 -0.000188753 46 1 -0.000054451 0.000001442 -0.000009419 47 1 -0.000081364 -0.000083059 -0.000013418 48 1 -0.000027793 0.000035556 0.000061793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771384 RMS 0.000615715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379936 RMS 0.000500172 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= -1.49D-04 DEPred=-2.84D-04 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7732D-01 Trust test= 5.25D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00220 0.00255 0.00333 0.00505 0.00746 Eigenvalues --- 0.01093 0.01177 0.01286 0.01370 0.01489 Eigenvalues --- 0.01694 0.01708 0.01720 0.01725 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02183 0.02183 0.02187 0.02212 Eigenvalues --- 0.02213 0.02219 0.02228 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02279 0.02359 Eigenvalues --- 0.02471 0.02523 0.02557 0.04211 0.04394 Eigenvalues --- 0.04661 0.05164 0.05394 0.05586 0.05627 Eigenvalues --- 0.05836 0.06543 0.07233 0.09547 0.12731 Eigenvalues --- 0.15404 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16393 Eigenvalues --- 0.17269 0.17560 0.18629 0.21985 0.22100 Eigenvalues --- 0.22370 0.22860 0.23428 0.23526 0.23666 Eigenvalues --- 0.23816 0.24457 0.24526 0.24720 0.24990 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26086 0.27388 0.29167 0.29351 Eigenvalues --- 0.30645 0.31289 0.33239 0.33969 0.34399 Eigenvalues --- 0.34487 0.34511 0.34551 0.34572 0.34882 Eigenvalues --- 0.35333 0.35419 0.35430 0.35454 0.35483 Eigenvalues --- 0.35505 0.35656 0.35816 0.35853 0.35933 Eigenvalues --- 0.36107 0.38923 0.41018 0.41709 0.42452 Eigenvalues --- 0.42963 0.43173 0.45020 0.45503 0.45780 Eigenvalues --- 0.46740 0.46759 0.47004 0.47068 0.47616 Eigenvalues --- 0.47801 0.48130 0.48237 0.49077 0.51950 Eigenvalues --- 0.52487 0.53944 0.54468 0.56812 0.59232 Eigenvalues --- 0.62150 0.64090 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.75597463D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94175 0.05825 Iteration 1 RMS(Cart)= 0.05323907 RMS(Int)= 0.00050816 Iteration 2 RMS(Cart)= 0.00090038 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28348 -0.00083 0.00008 -0.00244 -0.00236 3.28112 R2 3.23800 0.00016 0.00012 -0.00104 -0.00092 3.23709 R3 2.55796 -0.00021 0.00015 -0.00174 -0.00159 2.55637 R4 2.53391 0.00081 -0.00028 0.00378 0.00350 2.53741 R5 2.64683 0.00058 -0.00026 0.00345 0.00319 2.65001 R6 1.84196 0.00191 -0.00013 0.00373 0.00359 1.84555 R7 2.54963 -0.00103 -0.00014 0.00019 0.00005 2.54968 R8 2.54248 0.00022 0.00027 -0.00237 -0.00211 2.54037 R9 2.72728 0.00058 -0.00029 0.00391 0.00362 2.73090 R10 2.49549 -0.00001 -0.00003 0.00027 0.00024 2.49573 R11 2.56486 0.00001 -0.00004 0.00041 0.00037 2.56522 R12 2.49556 -0.00071 -0.00037 0.00297 0.00260 2.49816 R13 2.46249 0.00104 -0.00006 0.00172 0.00166 2.46415 R14 2.60305 0.00027 -0.00005 0.00088 0.00083 2.60388 R15 2.19635 0.00008 -0.00006 0.00061 0.00056 2.19690 R16 2.04454 -0.00021 -0.00006 0.00025 0.00018 2.04472 R17 2.04325 -0.00011 0.00002 -0.00041 -0.00039 2.04286 R18 2.93431 0.00033 0.00002 0.00063 0.00065 2.93495 R19 2.06230 -0.00009 0.00009 -0.00112 -0.00103 2.06127 R20 2.06265 -0.00021 0.00005 -0.00090 -0.00085 2.06180 R21 2.95410 0.00169 0.00016 0.00260 0.00277 2.95687 R22 2.88074 -0.00097 -0.00011 -0.00099 -0.00111 2.87964 R23 2.89644 0.00007 -0.00000 0.00016 0.00016 2.89660 R24 2.83938 0.00152 0.00003 0.00286 0.00289 2.84227 R25 2.06661 0.00020 0.00008 -0.00039 -0.00031 2.06630 R26 2.06432 -0.00005 -0.00003 0.00021 0.00018 2.06450 R27 2.06520 0.00011 0.00005 -0.00028 -0.00023 2.06497 R28 2.06523 -0.00005 -0.00001 -0.00003 -0.00004 2.06519 R29 2.59105 -0.00046 -0.00002 -0.00042 -0.00045 2.59061 R30 2.04214 -0.00009 -0.00004 0.00020 0.00017 2.04230 R31 2.77558 0.00020 0.00002 0.00018 0.00020 2.77577 R32 2.70016 0.00010 0.00011 -0.00096 -0.00085 2.69931 R33 2.64994 -0.00011 -0.00012 0.00105 0.00093 2.65087 R34 2.64913 -0.00016 -0.00014 0.00120 0.00106 2.65019 R35 2.61610 0.00022 0.00001 0.00016 0.00017 2.61627 R36 2.05073 -0.00004 0.00004 -0.00043 -0.00039 2.05034 R37 2.64972 -0.00030 -0.00012 0.00075 0.00063 2.65035 R38 2.04988 -0.00007 0.00001 -0.00019 -0.00019 2.04969 R39 2.64750 -0.00017 -0.00010 0.00073 0.00063 2.64814 R40 2.61792 0.00025 0.00003 0.00007 0.00010 2.61802 R41 2.05016 -0.00010 -0.00001 -0.00011 -0.00012 2.05005 R42 2.04898 -0.00004 0.00000 -0.00009 -0.00009 2.04889 R43 2.63678 -0.00034 -0.00007 0.00021 0.00014 2.63692 R44 2.63764 -0.00009 -0.00001 -0.00000 -0.00001 2.63762 R45 2.61990 -0.00022 0.00001 -0.00044 -0.00043 2.61947 R46 2.04619 0.00009 0.00001 0.00009 0.00010 2.04629 R47 2.61947 -0.00009 0.00001 -0.00023 -0.00022 2.61925 R48 2.62761 0.00019 0.00001 0.00015 0.00016 2.62777 R49 2.04891 -0.00004 -0.00001 0.00004 0.00003 2.04894 R50 2.61714 0.00004 -0.00003 0.00038 0.00035 2.61749 R51 2.04928 -0.00000 0.00001 -0.00010 -0.00009 2.04919 A1 1.56370 0.00061 -0.00004 0.00185 0.00181 1.56551 A2 1.85861 -0.00004 0.00043 -0.00445 -0.00402 1.85459 A3 1.91135 0.00086 0.00015 0.00077 0.00091 1.91226 A4 2.10660 -0.00032 -0.00037 0.00290 0.00254 2.10914 A5 2.26417 -0.00054 0.00022 -0.00349 -0.00328 2.26089 A6 1.79162 -0.00156 -0.00043 -0.00005 -0.00049 1.79113 A7 1.78824 -0.00135 -0.00028 -0.00090 -0.00118 1.78706 A8 1.95883 0.00088 0.00017 0.00092 0.00110 1.95993 A9 2.00591 0.00175 0.00050 0.00011 0.00060 2.00651 A10 2.12414 -0.00092 -0.00024 -0.00032 -0.00056 2.12358 A11 2.15312 -0.00082 -0.00025 0.00020 -0.00005 2.15306 A12 1.92765 0.00030 0.00007 0.00009 0.00016 1.92781 A13 2.14449 0.00017 0.00008 0.00011 0.00019 2.14468 A14 2.21100 -0.00047 -0.00015 -0.00024 -0.00040 2.21060 A15 1.96281 0.00087 0.00017 0.00087 0.00104 1.96385 A16 1.90527 -0.00049 0.00020 -0.00306 -0.00286 1.90240 A17 1.85718 -0.00036 -0.00034 0.00082 0.00048 1.85767 A18 1.92687 0.00015 -0.00012 0.00366 0.00353 1.93041 A19 1.91435 -0.00038 -0.00006 -0.00147 -0.00153 1.91281 A20 1.89506 0.00017 0.00015 -0.00102 -0.00086 1.89419 A21 1.92007 -0.00069 0.00014 -0.00170 -0.00156 1.91851 A22 1.91892 0.00180 0.00038 0.00731 0.00769 1.92661 A23 1.87360 -0.00070 -0.00037 -0.00182 -0.00219 1.87141 A24 1.90805 -0.00012 0.00021 -0.00081 -0.00060 1.90745 A25 1.91210 0.00112 -0.00004 0.00172 0.00167 1.91377 A26 1.93093 -0.00141 -0.00033 -0.00471 -0.00504 1.92589 A27 1.94304 -0.00050 -0.00006 0.00219 0.00210 1.94514 A28 1.91972 0.00238 0.00054 0.00891 0.00944 1.92916 A29 1.88947 -0.00077 -0.00026 -0.00410 -0.00435 1.88512 A30 1.91280 -0.00090 -0.00005 0.00114 0.00105 1.91385 A31 1.90593 0.00044 -0.00003 -0.00373 -0.00376 1.90217 A32 1.89200 -0.00066 -0.00015 -0.00477 -0.00491 1.88709 A33 1.92188 0.00004 -0.00018 0.00204 0.00186 1.92374 A34 1.92729 0.00006 0.00020 -0.00175 -0.00156 1.92573 A35 1.93060 -0.00009 -0.00005 0.00009 0.00004 1.93064 A36 1.89777 -0.00004 0.00006 -0.00068 -0.00062 1.89715 A37 1.89542 0.00003 -0.00011 0.00124 0.00113 1.89656 A38 1.89006 -0.00000 0.00008 -0.00096 -0.00087 1.88918 A39 1.98319 -0.00100 -0.00008 -0.00171 -0.00181 1.98137 A40 2.13863 -0.00055 -0.00021 0.00050 0.00026 2.13889 A41 2.16129 0.00154 0.00028 0.00106 0.00132 2.16261 A42 1.92694 0.00018 0.00006 -0.00033 -0.00029 1.92665 A43 2.10878 -0.00015 0.00008 -0.00124 -0.00115 2.10763 A44 2.24719 -0.00002 -0.00014 0.00155 0.00141 2.24860 A45 1.99204 -0.00066 -0.00011 -0.00071 -0.00083 1.99121 A46 2.08699 0.00052 0.00004 0.00098 0.00102 2.08801 A47 2.20405 0.00014 0.00007 -0.00025 -0.00018 2.20387 A48 2.11575 -0.00015 0.00009 -0.00128 -0.00119 2.11456 A49 2.09191 0.00030 0.00002 0.00057 0.00059 2.09251 A50 2.07552 -0.00015 -0.00011 0.00071 0.00060 2.07612 A51 2.10819 0.00008 0.00006 -0.00041 -0.00035 2.10785 A52 2.09818 -0.00004 -0.00013 0.00122 0.00109 2.09927 A53 2.07665 -0.00004 0.00006 -0.00078 -0.00072 2.07594 A54 2.09042 0.00002 0.00012 -0.00115 -0.00103 2.08939 A55 2.10033 -0.00002 0.00013 -0.00141 -0.00127 2.09906 A56 2.09239 -0.00000 -0.00025 0.00256 0.00231 2.09470 A57 2.09351 0.00010 0.00009 -0.00066 -0.00057 2.09294 A58 2.09600 -0.00007 0.00016 -0.00177 -0.00161 2.09439 A59 2.09368 -0.00002 -0.00025 0.00243 0.00217 2.09585 A60 2.09042 -0.00000 0.00019 -0.00188 -0.00169 2.08873 A61 2.09252 0.00000 -0.00025 0.00251 0.00226 2.09478 A62 2.10024 -0.00000 0.00006 -0.00063 -0.00057 2.09967 A63 2.10808 0.00008 -0.00001 0.00033 0.00032 2.10839 A64 2.08161 0.00010 -0.00015 0.00196 0.00181 2.08342 A65 2.09347 -0.00018 0.00016 -0.00229 -0.00213 2.09134 A66 2.10064 -0.00024 -0.00016 0.00103 0.00086 2.10150 A67 2.13996 -0.00005 0.00005 -0.00055 -0.00051 2.13945 A68 2.04242 0.00029 0.00011 -0.00032 -0.00023 2.04220 A69 2.09527 -0.00016 -0.00001 -0.00049 -0.00050 2.09477 A70 2.08566 0.00008 -0.00012 0.00147 0.00135 2.08702 A71 2.10225 0.00007 0.00012 -0.00098 -0.00086 2.10140 A72 2.07161 -0.00018 0.00011 -0.00157 -0.00146 2.07014 A73 2.07635 -0.00001 -0.00002 0.00020 0.00018 2.07653 A74 2.13523 0.00018 -0.00009 0.00138 0.00129 2.13652 A75 2.06370 -0.00010 0.00008 -0.00102 -0.00095 2.06275 A76 2.09845 0.00016 -0.00017 0.00223 0.00206 2.10051 A77 2.12104 -0.00006 0.00009 -0.00120 -0.00112 2.11992 A78 2.08209 -0.00004 -0.00001 0.00011 0.00010 2.08218 A79 2.12064 -0.00003 0.00010 -0.00124 -0.00114 2.11950 A80 2.08046 0.00008 -0.00009 0.00113 0.00104 2.08149 A81 2.08315 -0.00008 0.00009 -0.00109 -0.00101 2.08214 A82 2.05236 0.00025 -0.00001 0.00076 0.00074 2.05311 A83 2.14765 -0.00017 -0.00008 0.00036 0.00028 2.14793 A84 3.14432 -0.00031 -0.00027 -0.00920 -0.00947 3.13485 A85 3.13836 0.00029 0.00036 0.00760 0.00796 3.14632 D1 -0.00318 0.00019 0.00014 0.00735 0.00749 0.00431 D2 3.12563 -0.00016 -0.00042 -0.00530 -0.00571 3.11992 D3 0.00898 -0.00013 -0.00009 -0.00509 -0.00519 0.00379 D4 -3.10948 -0.00006 0.00012 -0.00434 -0.00423 -3.11370 D5 1.22555 0.00026 -0.00257 0.03901 0.03644 1.26199 D6 -0.87671 -0.00029 -0.00318 0.03645 0.03327 -0.84344 D7 -2.97820 0.00081 -0.00277 0.03905 0.03628 -2.94192 D8 0.00440 -0.00003 0.00005 -0.00173 -0.00169 0.00272 D9 3.10094 0.00004 0.00000 0.00193 0.00194 3.10288 D10 -0.00495 -0.00004 -0.00014 0.00091 0.00077 -0.00419 D11 -3.13784 0.00009 -0.00033 0.00606 0.00573 -3.13211 D12 -3.09616 -0.00013 -0.00007 -0.00342 -0.00349 -3.09965 D13 0.05414 -0.00000 -0.00026 0.00173 0.00147 0.05561 D14 -1.58997 0.00027 -0.00045 0.01195 0.01150 -1.57847 D15 2.54839 -0.00015 -0.00056 0.00888 0.00833 2.55672 D16 0.50639 0.00009 -0.00065 0.01118 0.01053 0.51692 D17 1.49639 0.00040 -0.00051 0.01662 0.01611 1.51249 D18 -0.64843 -0.00003 -0.00061 0.01354 0.01293 -0.63550 D19 -2.69043 0.00021 -0.00071 0.01585 0.01514 -2.67530 D20 -0.00259 0.00008 0.00006 0.00208 0.00213 -0.00046 D21 3.13220 0.00001 0.00000 0.00031 0.00031 3.13251 D22 -0.00024 -0.00011 -0.00013 -0.00156 -0.00170 -0.00194 D23 -3.13491 -0.00003 -0.00008 0.00024 0.00017 -3.13474 D24 0.00310 0.00008 0.00016 0.00034 0.00049 0.00359 D25 3.13557 -0.00005 0.00036 -0.00506 -0.00469 3.13087 D26 -0.00360 -0.00019 -0.00016 -0.00744 -0.00759 -0.01120 D27 -3.13223 0.00018 0.00042 0.00540 0.00582 -3.12640 D28 0.01089 0.00008 0.00008 0.00342 0.00351 0.01439 D29 3.13793 0.00008 -0.00005 0.00444 0.00439 -3.14087 D30 0.92728 -0.00093 -0.00319 0.00331 0.00013 0.92740 D31 3.03609 0.00079 -0.00249 0.01076 0.00827 3.04436 D32 -1.12845 -0.00033 -0.00280 0.00552 0.00272 -1.12573 D33 3.05992 -0.00085 -0.00291 0.00262 -0.00028 3.05964 D34 -1.11445 0.00087 -0.00221 0.01007 0.00786 -1.10659 D35 1.00419 -0.00025 -0.00251 0.00483 0.00231 1.00651 D36 -1.13569 -0.00078 -0.00283 0.00272 -0.00011 -1.13581 D37 0.97312 0.00094 -0.00213 0.01016 0.00803 0.98115 D38 3.09176 -0.00018 -0.00244 0.00492 0.00248 3.09424 D39 -1.04923 0.00030 0.00100 0.02822 0.02922 -1.02001 D40 1.07447 0.00045 0.00127 0.03722 0.03851 1.11298 D41 3.13886 0.00056 0.00124 0.03412 0.03537 -3.10896 D42 3.12444 0.00010 0.00044 0.02626 0.02670 -3.13205 D43 -1.03504 0.00025 0.00072 0.03526 0.03599 -0.99905 D44 1.02935 0.00036 0.00068 0.03216 0.03284 1.06219 D45 1.01724 -0.00032 0.00057 0.02763 0.02819 1.04543 D46 3.14094 -0.00017 0.00085 0.03663 0.03748 -3.10476 D47 -1.07785 -0.00006 0.00081 0.03353 0.03433 -1.04352 D48 -0.00573 0.00026 -0.00128 -0.02837 -0.02965 -0.03538 D49 -3.12790 0.00006 -0.00112 -0.03868 -0.03980 3.11548 D50 2.07880 -0.00035 -0.00135 -0.03052 -0.03186 2.04694 D51 -1.04337 -0.00055 -0.00119 -0.04083 -0.04202 -1.08539 D52 -2.09959 -0.00068 -0.00132 -0.03340 -0.03473 -2.13432 D53 1.06142 -0.00088 -0.00117 -0.04371 -0.04489 1.01654 D54 0.99970 0.00101 -0.00007 0.01040 0.01032 1.01002 D55 3.09569 0.00103 0.00001 0.00974 0.00975 3.10544 D56 -1.09550 0.00100 0.00021 0.00747 0.00768 -1.08782 D57 -1.12803 -0.00104 -0.00069 -0.00307 -0.00375 -1.13178 D58 0.96796 -0.00103 -0.00060 -0.00373 -0.00432 0.96364 D59 3.05996 -0.00105 -0.00040 -0.00600 -0.00640 3.05357 D60 3.08503 0.00002 -0.00045 0.00427 0.00381 3.08885 D61 -1.10216 0.00004 -0.00037 0.00361 0.00324 -1.09892 D62 0.98984 0.00002 -0.00017 0.00134 0.00117 0.99101 D63 2.37886 -0.00002 -0.00126 0.00655 0.00528 2.38414 D64 -0.77683 -0.00042 -0.00188 -0.00743 -0.00932 -0.78615 D65 -1.76270 0.00031 -0.00100 0.01590 0.01490 -1.74780 D66 1.36480 -0.00009 -0.00163 0.00192 0.00030 1.36510 D67 0.31603 -0.00006 -0.00115 0.00922 0.00807 0.32411 D68 -2.83965 -0.00047 -0.00178 -0.00476 -0.00654 -2.84619 D69 -0.01306 0.00006 0.00003 0.00216 0.00218 -0.01088 D70 -3.13895 0.00006 0.00017 0.00105 0.00122 -3.13773 D71 3.10305 -0.00002 -0.00020 0.00128 0.00108 3.10413 D72 -0.02284 -0.00002 -0.00006 0.00018 0.00011 -0.02273 D73 2.86460 -0.00001 -0.00007 0.00024 0.00017 2.86477 D74 -0.27895 -0.00001 -0.00016 0.00109 0.00092 -0.27803 D75 -0.29347 -0.00001 -0.00022 0.00139 0.00117 -0.29230 D76 2.84617 -0.00002 -0.00031 0.00224 0.00192 2.84809 D77 3.12770 0.00002 -0.00013 0.00205 0.00192 3.12962 D78 -0.03324 0.00002 -0.00031 0.00366 0.00336 -0.02989 D79 -0.01194 0.00003 -0.00004 0.00121 0.00117 -0.01077 D80 3.11029 0.00002 -0.00021 0.00282 0.00261 3.11291 D81 -3.13102 -0.00002 0.00015 -0.00209 -0.00195 -3.13297 D82 0.00275 -0.00004 0.00021 -0.00328 -0.00307 -0.00032 D83 0.00866 -0.00002 0.00005 -0.00127 -0.00122 0.00744 D84 -3.14076 -0.00004 0.00012 -0.00245 -0.00234 3.14009 D85 0.00672 -0.00001 -0.00002 0.00005 0.00002 0.00674 D86 3.13880 -0.00001 -0.00008 0.00030 0.00023 3.13903 D87 -3.11576 -0.00000 0.00015 -0.00157 -0.00142 -3.11717 D88 0.01633 -0.00001 0.00010 -0.00131 -0.00121 0.01512 D89 3.14054 -0.00003 0.00006 -0.00149 -0.00143 3.13911 D90 0.00192 -0.00002 0.00007 -0.00126 -0.00119 0.00073 D91 0.00841 -0.00002 0.00011 -0.00173 -0.00162 0.00679 D92 -3.13021 -0.00001 0.00012 -0.00150 -0.00138 -3.13159 D93 3.13941 0.00003 -0.00004 0.00143 0.00139 3.14080 D94 0.00148 0.00003 -0.00012 0.00206 0.00193 0.00341 D95 -0.00516 0.00002 -0.00005 0.00120 0.00115 -0.00401 D96 3.14009 0.00002 -0.00013 0.00183 0.00170 -3.14140 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13392 0.00002 -0.00007 0.00124 0.00117 -3.13275 D99 3.13771 0.00001 0.00007 -0.00055 -0.00048 3.13723 D100 0.00400 0.00002 0.00001 0.00062 0.00063 0.00463 D101 -3.12465 -0.00003 0.00013 -0.00352 -0.00339 -3.12804 D102 0.01527 -0.00010 -0.00022 -0.00234 -0.00257 0.01270 D103 -0.00142 0.00016 -0.00001 0.00622 0.00621 0.00479 D104 3.13849 0.00009 -0.00037 0.00740 0.00703 -3.13766 D105 -0.01283 -0.00019 -0.00022 -0.00168 -0.00190 -0.01473 D106 3.12320 0.00006 -0.00013 0.00474 0.00460 3.12780 D107 -3.13561 -0.00038 -0.00007 -0.01168 -0.01175 3.13583 D108 0.00042 -0.00012 0.00002 -0.00527 -0.00525 -0.00482 D109 -3.14114 -0.00007 0.00005 -0.00279 -0.00274 3.13931 D110 0.00140 -0.00009 -0.00000 -0.00310 -0.00310 -0.00170 D111 0.00215 0.00001 0.00041 -0.00398 -0.00357 -0.00142 D112 -3.13850 -0.00001 0.00036 -0.00429 -0.00393 3.14075 D113 -3.14093 -0.00006 -0.00004 -0.00171 -0.00175 3.14050 D114 -0.00030 0.00002 -0.00008 0.00131 0.00123 0.00093 D115 -0.00029 -0.00003 0.00001 -0.00140 -0.00139 -0.00168 D116 3.14035 0.00004 -0.00004 0.00162 0.00159 -3.14125 D117 -0.00073 0.00007 0.00000 0.00247 0.00247 0.00175 D118 3.14159 0.00012 0.00003 0.00376 0.00379 -3.13780 D119 -3.14135 -0.00000 0.00005 -0.00059 -0.00054 3.14129 D120 0.00096 0.00004 0.00007 0.00070 0.00078 0.00174 D121 3.13679 0.00026 0.00007 0.00722 0.00730 -3.13910 D122 0.00066 0.00001 -0.00002 0.00092 0.00090 0.00156 D123 -0.00551 0.00021 0.00005 0.00595 0.00600 0.00049 D124 3.14155 -0.00004 -0.00004 -0.00035 -0.00039 3.14116 Item Value Threshold Converged? Maximum Force 0.002380 0.000002 NO RMS Force 0.000500 0.000001 NO Maximum Displacement 0.240811 0.000006 NO RMS Displacement 0.053083 0.000004 NO Predicted change in Energy=-1.927261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970200 7.925368 6.650974 2 9 0 -2.031633 10.774276 2.840999 3 9 0 2.345713 9.493513 -0.084330 4 8 0 1.098310 8.385639 4.410704 5 7 0 1.153464 11.144134 5.100383 6 7 0 2.170413 10.852760 5.937850 7 7 0 2.746310 12.546898 4.560015 8 7 0 -0.482282 7.373256 6.484069 9 7 0 3.736869 4.300055 12.045548 10 6 0 3.099616 11.718608 5.575790 11 6 0 1.514855 12.151375 4.286733 12 6 0 -0.072497 10.379556 5.129358 13 6 0 -0.039731 9.165954 4.160724 14 6 0 -1.337956 8.314379 4.355005 15 6 0 -1.350571 7.092593 3.429480 16 6 0 -1.466268 7.866973 5.785241 17 6 0 -2.196817 7.249547 8.021919 18 6 0 -0.870117 7.025052 7.759603 19 6 0 2.961075 4.766675 11.316210 20 6 0 0.114308 6.452192 8.687143 21 6 0 -0.137455 6.390880 10.065782 22 6 0 0.790102 5.836423 10.931217 23 6 0 1.999688 5.336886 10.426851 24 6 0 2.267318 5.400146 9.052765 25 6 0 1.329719 5.953717 8.196146 26 6 0 0.059226 9.660517 2.722775 27 6 0 1.171994 9.344732 1.942288 28 6 0 1.261235 9.812277 0.640409 29 6 0 0.273982 10.595123 0.062824 30 6 0 -0.842600 10.914257 0.827706 31 6 0 -0.929588 10.446100 2.128401 32 1 0 4.062494 11.757589 6.067841 33 1 0 0.856681 12.563137 3.534472 34 1 0 0.935601 7.928401 5.258205 35 1 0 -2.196772 8.948567 4.118676 36 1 0 -2.754988 7.036992 8.922621 37 1 0 -1.059082 6.794297 10.472063 38 1 0 0.588015 5.795362 11.996083 39 1 0 3.203178 5.013291 8.663688 40 1 0 1.530769 5.996413 7.131578 41 1 0 1.962547 8.734420 2.360750 42 1 0 0.378120 10.942577 -0.958955 43 1 0 -1.647912 11.520243 0.427525 44 1 0 -0.907950 11.038908 4.890472 45 1 0 -0.191828 10.026251 6.154708 46 1 0 -0.470601 6.471431 3.612067 47 1 0 -2.246149 6.491834 3.605817 48 1 0 -1.347967 7.403438 2.381772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849030 0.000000 3 F 8.722519 5.418401 0.000000 4 O 4.667273 4.238644 4.794657 0.000000 5 N 5.456133 3.922557 5.570212 2.843940 0.000000 6 N 5.958529 5.220520 6.176158 3.093261 1.349234 7 N 7.642588 5.378285 5.572574 4.478201 2.190184 8 N 2.553903 5.219136 7.459015 2.796789 4.337023 9 N 9.339653 12.645745 13.268054 9.052339 10.087156 10 C 7.237912 5.890718 6.128326 4.058490 2.084116 11 C 6.600340 4.069905 5.182736 3.790732 1.344308 12 C 4.090848 3.038191 5.815097 2.421355 1.445129 13 C 4.040797 2.880285 4.880382 1.402327 2.493966 14 C 2.843769 2.970605 5.887909 2.437944 3.843211 15 C 3.700640 3.790112 5.636825 2.937990 5.047484 16 C 1.736294 4.176195 7.185311 2.955575 4.251094 17 C 1.712994 6.268407 9.559353 5.018908 5.909954 18 C 2.539680 6.292730 8.829617 4.115947 5.304070 19 C 8.180574 11.525953 12.356940 8.015784 9.087130 20 C 3.978747 7.580427 9.548170 4.795248 5.996583 21 C 4.694680 8.660229 10.900332 6.122588 6.993932 22 C 6.068283 9.889197 11.710530 7.007895 7.893191 23 C 6.757017 10.166706 11.308501 6.804513 7.925370 24 C 6.291021 9.270830 10.012408 5.641673 7.060835 25 C 4.976372 7.950728 9.062488 4.505260 6.046093 26 C 5.255369 2.371946 3.624328 2.356717 3.008570 27 C 6.429937 3.621395 2.346686 2.649220 3.634797 28 C 7.588963 4.075662 1.342740 4.034473 4.655838 29 C 7.813835 3.614721 2.351015 4.946251 5.143141 30 C 6.882630 2.342380 3.607723 4.795719 4.721534 31 C 5.565236 1.352774 4.065858 3.683311 3.695813 32 H 8.030240 6.965471 6.776620 4.785659 3.126461 33 H 6.772482 3.467462 4.973484 4.275238 2.133946 34 H 4.146697 4.769314 5.742880 0.976625 3.226966 35 H 2.838601 2.234489 6.212600 3.355552 4.124117 36 H 2.448654 7.174723 10.638459 6.084747 6.837698 37 H 4.419550 8.661364 11.415596 6.627728 7.257506 38 H 6.765207 10.745590 12.755477 8.031681 8.745271 39 H 7.116306 9.720900 9.865873 5.821604 7.381443 40 H 4.920424 7.343551 8.059973 3.646721 5.546814 41 H 6.587304 4.510556 2.588717 2.251858 3.737234 42 H 8.844536 4.502764 2.595415 5.990814 6.112067 43 H 7.307728 2.555106 4.507624 5.764824 5.461206 44 H 4.128725 2.352240 6.141923 3.360817 2.074744 45 H 3.518428 3.863301 6.756370 2.719856 2.042321 46 H 4.194864 4.641750 5.543280 2.600672 5.165930 47 H 3.442709 4.355487 6.611540 3.926798 5.952729 48 H 4.596753 3.469991 4.908498 3.326493 5.257453 6 7 8 9 10 6 N 0.000000 7 N 2.258361 0.000000 8 N 4.409318 6.394714 0.000000 9 N 9.093718 11.181451 7.627310 0.000000 10 C 1.320682 1.357456 5.704126 9.864016 0.000000 11 C 2.200533 1.321970 5.625590 11.259653 2.088162 12 C 2.430684 3.600999 3.322801 9.965204 3.471983 13 C 3.299731 4.399119 2.967751 10.005505 4.286485 14 C 4.610577 5.885361 2.480081 10.050528 5.724608 15 C 5.729581 6.914622 3.187979 10.388308 6.768370 16 C 4.707829 6.414724 1.303972 8.887462 5.977145 17 C 6.033173 8.030020 2.306494 7.752272 7.349031 18 C 5.216795 7.335305 1.377914 6.857059 6.523595 19 C 8.160412 10.306511 6.480784 1.162551 9.016706 20 C 5.581324 7.817037 2.461263 5.388276 6.806448 21 C 6.501881 8.747922 3.729966 4.827153 7.682666 22 C 7.211284 9.457773 4.874213 3.505081 8.283391 23 C 7.113729 9.325315 5.084537 2.590945 8.091293 24 C 6.280373 8.455194 4.248726 3.510916 7.259824 25 C 5.459605 7.661477 2.868737 4.831859 6.575164 26 C 4.026817 4.350525 4.435326 11.365461 4.649667 27 C 4.385829 4.425475 5.220260 11.580294 4.749036 28 C 5.474677 5.004690 6.567879 12.906997 5.601048 29 C 6.178896 5.490588 7.223901 13.971584 6.295968 30 C 5.932588 5.429173 6.683035 13.804318 6.223532 31 C 4.928212 4.882450 5.349233 12.565807 5.453279 32 H 2.101329 2.151485 6.328555 9.563150 1.082020 33 H 3.229165 2.150046 6.117827 12.207065 3.148168 34 H 3.246313 5.009656 1.954820 8.190240 4.376013 35 H 5.099768 6.129994 3.319060 10.938558 6.152076 36 H 6.908582 8.925003 3.350343 7.706343 8.209458 37 H 6.889111 9.084368 4.070871 5.630119 8.094264 38 H 8.048816 10.273100 5.832460 3.486212 9.089178 39 H 6.526576 8.590932 4.889049 3.497215 7.382894 40 H 5.041650 7.141382 2.523359 5.647266 6.133945 41 H 4.162477 4.470575 4.983143 10.798478 4.531532 42 H 7.126451 6.216205 8.299334 14.984038 7.121212 43 H 6.737122 6.118879 7.432221 14.700526 7.005926 44 H 3.256987 3.966970 4.019670 10.871136 4.122164 45 H 2.512036 4.186809 2.689094 9.106371 3.746042 46 H 5.619632 6.939628 3.010286 9.671675 6.643458 47 H 6.630389 7.905627 3.488905 10.574945 7.731569 48 H 6.076389 6.925535 4.192751 11.352317 6.971617 11 12 13 14 15 11 C 0.000000 12 C 2.523697 0.000000 13 C 3.368287 1.553111 0.000000 14 C 4.781812 2.542826 1.564708 0.000000 15 C 5.876804 3.914995 2.559658 1.532814 0.000000 16 C 5.430351 2.947177 2.522184 1.504065 2.482471 17 C 7.194167 4.761996 4.820213 3.913792 4.672393 18 C 6.635367 4.336713 4.269066 3.670493 4.357219 19 C 10.297519 8.887302 8.919612 8.917749 9.284433 20 C 7.335246 5.302540 5.279839 4.933988 5.495363 21 C 8.325314 6.346814 6.525358 6.144431 6.782667 22 C 9.195274 7.419280 7.590388 7.342716 7.901678 23 C 9.185498 7.601704 7.621374 7.541396 7.954241 24 C 8.298214 6.757395 6.590588 6.599978 6.897451 25 C 7.329990 5.564122 5.336525 5.238663 5.585884 26 C 3.281645 2.515156 1.523838 2.535424 3.013502 27 C 3.673039 3.574497 2.534107 3.630796 3.694213 28 C 4.339515 4.717130 3.808263 4.774695 4.690110 29 C 4.669378 5.082940 4.351290 5.120835 5.122622 30 C 4.364966 4.402633 3.848399 4.409828 4.651063 31 C 3.679899 3.121662 2.561436 3.109463 3.621608 32 H 3.133349 4.458461 5.213628 6.629808 7.617376 33 H 1.081035 2.859206 3.568837 4.851974 5.899987 34 H 4.371819 2.653493 1.920227 2.476653 3.044568 35 H 4.905344 2.753498 2.168374 1.093439 2.153065 36 H 8.116645 5.723403 5.880541 4.950032 5.670104 37 H 8.577980 6.509373 6.818859 6.309265 7.054922 38 H 10.034541 8.282695 8.552649 8.272901 8.878492 39 H 8.541687 7.212374 6.930928 7.076993 7.242725 40 H 6.780631 5.078513 4.619354 4.616482 4.817599 41 H 3.947837 3.809601 2.726765 3.879021 3.848965 42 H 5.501873 6.130873 5.435265 6.171751 6.088441 43 H 5.029404 5.088254 4.697414 5.079246 5.357633 44 H 2.733508 1.090776 2.189586 2.809748 4.231290 45 H 3.304278 1.091058 2.176974 2.735516 4.168442 46 H 6.054666 4.211188 2.783367 2.168115 1.092486 47 H 6.829290 4.707475 3.510999 2.169739 1.092733 48 H 5.862383 4.246567 2.825352 2.173376 1.092851 16 17 18 19 20 16 C 0.000000 17 C 2.432621 0.000000 18 C 2.227629 1.370890 0.000000 19 C 7.733358 6.604608 5.694537 0.000000 20 C 3.594560 2.533693 1.468875 4.225759 0.000000 21 C 4.718859 3.025832 2.501487 3.715171 1.402779 22 C 5.974564 4.402570 3.772043 2.450653 2.423167 23 C 6.321292 5.201213 4.266134 1.428413 2.797346 24 C 5.540904 4.940792 3.762458 2.450666 2.424032 25 C 4.158192 3.761115 2.485480 3.715533 1.402419 26 C 3.862982 6.243671 5.760120 10.306189 6.772745 27 C 4.890039 7.259517 6.587281 10.584414 7.414753 28 C 6.139444 8.544729 7.936889 11.929807 8.795200 29 C 6.573988 8.980251 8.561236 12.954921 9.569130 30 C 5.852526 8.186618 7.948451 12.738502 9.088260 31 C 4.506928 6.823296 6.589198 11.480808 7.749717 32 H 6.766384 7.957376 7.041989 8.810867 7.113098 33 H 5.702281 7.595740 7.176625 11.214666 8.027751 34 H 2.459779 4.232139 3.214599 7.127306 3.822478 35 H 2.116818 4.256991 4.326230 9.792655 5.695952 36 H 3.491822 1.080740 2.214835 6.599772 2.937738 37 H 4.825219 2.739508 2.728809 4.580992 2.163289 38 H 6.861939 5.065958 4.646080 2.674292 3.406598 39 H 6.183258 5.879851 4.632093 2.674940 3.407653 40 H 3.780720 4.032114 2.686404 4.590117 2.152644 41 H 4.923045 7.180110 6.331945 9.845828 6.974798 42 H 7.638409 10.046137 9.639416 13.981885 10.643325 43 H 6.487257 8.730118 8.635454 13.616788 9.849460 44 H 3.342678 5.081968 4.934002 9.777544 6.041332 45 H 2.534400 3.900838 3.470296 8.015300 4.390996 46 H 2.767956 4.799175 4.203351 8.604442 5.108707 47 H 2.692417 4.480905 4.408142 9.462637 5.602964 48 H 3.436926 5.705741 5.412262 10.263749 6.542234 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410115 1.402505 0.000000 24 C 2.791180 2.429215 1.401335 0.000000 25 C 2.416454 2.790262 2.409436 1.385398 0.000000 26 C 8.040458 9.084955 9.044996 7.943249 6.731442 27 C 8.742486 9.656859 9.419963 8.204778 7.115800 28 C 10.124227 11.042198 10.786514 9.552322 8.484241 29 C 10.858366 11.875756 11.749050 10.572616 9.423808 30 C 10.310201 11.425020 11.459898 10.379240 9.144389 31 C 8.948425 10.084445 10.175902 9.144872 7.880578 32 H 7.900929 8.331938 8.030042 7.249104 6.758896 33 H 9.041188 9.998248 10.051371 9.151497 8.101815 34 H 5.160255 6.048192 5.879042 4.750183 3.561771 35 H 6.793425 8.063347 8.393305 7.540863 6.166930 36 H 2.928440 4.247764 5.268778 5.283916 4.287900 37 H 1.084991 2.132563 3.388534 3.875951 3.404812 38 H 2.146394 1.084649 2.159979 3.411652 3.874883 39 H 3.876009 3.412063 2.159131 1.084838 2.147753 40 H 3.398254 3.874461 3.393182 2.142195 1.084228 41 H 8.322843 9.122825 8.752520 7.482870 6.494970 42 H 11.938534 12.946766 12.794133 11.598369 10.469487 43 H 11.022153 12.189228 12.309566 11.277384 10.010194 44 H 6.998690 8.151064 8.462795 7.694325 6.464814 45 H 5.339980 6.429144 6.711490 5.987235 4.802928 46 H 6.462811 7.454031 7.336948 6.184259 4.952067 47 H 6.796170 7.956750 8.117114 7.157682 5.843588 48 H 7.844401 8.950971 8.955486 7.847650 6.563432 26 27 28 29 30 26 C 0.000000 27 C 1.395397 0.000000 28 C 2.409171 1.386165 0.000000 29 C 2.827534 2.429463 1.386045 0.000000 30 C 2.444677 2.786448 2.382344 1.390555 0.000000 31 C 1.395770 2.379978 2.723152 2.395286 1.385116 32 H 5.622573 5.585431 6.410016 7.194746 7.227044 33 H 3.117691 3.604525 4.013291 4.032984 3.596241 34 H 3.193221 3.613471 4.997906 5.877170 5.630866 35 H 2.746805 4.030161 4.980176 5.026500 4.065490 36 H 7.296627 8.334980 9.613911 10.016534 9.177040 37 H 8.337703 9.178207 10.542936 11.161344 10.489737 38 H 10.060481 10.677914 12.064003 12.866196 12.368606 39 H 8.171633 8.250110 9.548530 10.663578 10.610954 40 H 5.918500 6.186169 7.534504 8.526132 8.340077 41 H 2.147405 1.082850 2.147833 3.404986 3.869207 42 H 3.911587 3.405959 2.148356 1.084252 2.164051 43 H 3.411902 3.870301 3.380178 2.163915 1.084385 44 H 2.744868 3.985998 4.926766 4.989999 4.065203 45 H 3.460485 4.479840 5.706547 6.136094 5.439579 46 H 3.352883 3.707040 4.794920 5.491481 5.256402 47 H 4.016848 4.752900 5.667515 5.978364 5.407928 48 H 2.681582 3.211227 3.955096 4.265571 3.872515 31 32 33 34 35 31 C 0.000000 32 H 6.493078 0.000000 33 H 3.106387 4.164624 0.000000 34 H 4.428702 5.009556 4.945529 0.000000 35 H 2.794558 7.132198 4.767598 3.485831 0.000000 36 H 7.817642 8.769941 8.521419 5.276647 5.200346 37 H 9.108739 8.382242 9.223873 5.696426 6.804465 38 H 11.013793 9.097484 10.838534 7.075993 8.930357 39 H 9.450140 7.277528 9.424176 5.023654 8.081026 40 H 7.133362 6.382188 7.517675 2.756145 5.629152 41 H 3.368720 5.224160 4.154472 3.177975 4.520630 42 H 3.389448 7.975883 4.800638 6.931747 6.032287 43 H 2.136060 8.029833 4.124771 6.550674 4.532038 44 H 2.825052 5.158295 2.697394 3.634440 2.574151 45 H 4.114816 4.593945 3.794839 2.544757 3.053953 46 H 4.267309 7.383986 6.235109 2.609586 3.061457 47 H 4.421800 8.578386 6.818604 3.862336 2.510179 48 H 3.081726 7.862495 5.728149 3.710004 2.474819 36 37 38 39 40 36 H 0.000000 37 H 2.309929 0.000000 38 H 4.707812 2.456305 0.000000 39 H 6.297790 4.960752 4.307618 0.000000 40 H 4.760079 4.301486 4.959094 2.472012 0.000000 41 H 8.257999 8.870610 10.166958 7.423813 5.517601 42 H 11.077703 12.245079 13.941696 11.650436 9.552480 43 H 9.669116 11.116386 13.099816 11.563213 9.249921 44 H 5.973701 7.013824 8.956696 8.212587 6.032964 45 H 4.813190 5.462345 7.254670 6.553688 4.490124 46 H 5.808637 6.892757 8.477586 6.414180 4.076528 47 H 5.368846 6.974664 8.883362 7.580456 5.190524 48 H 6.700499 8.118332 9.938255 8.117154 5.729528 41 42 43 44 45 41 H 0.000000 42 H 4.290315 0.000000 43 H 4.953138 2.522069 0.000000 44 H 4.466531 5.989912 4.549409 0.000000 45 H 4.550196 7.195047 6.095311 1.771044 0.000000 46 H 3.550652 6.450249 6.084232 4.763133 4.379440 47 H 4.928743 6.894421 5.978656 4.910905 4.817591 48 H 3.568117 5.163850 4.566962 4.438900 4.738233 46 47 48 46 H 0.000000 47 H 1.775676 0.000000 48 H 1.775396 1.770886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329216 0.0726143 0.0652460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2901309600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.018942 0.004180 -0.005171 Rot= 1.000000 -0.000054 0.000473 -0.000351 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1286 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2440 616. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74743304 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000095956 0.000534623 -0.000198488 2 9 -0.000022131 0.000988397 0.000156706 3 9 -0.000499130 0.000109356 0.000252808 4 8 -0.000824826 -0.000736350 0.001337806 5 7 0.000994274 -0.000349863 0.001031175 6 7 -0.000350491 -0.001307873 0.000836593 7 7 -0.000510514 0.000505328 -0.000680905 8 7 0.000087833 -0.000013279 -0.000867345 9 7 -0.000168827 0.000306953 -0.000532807 10 6 -0.002264942 0.000154640 -0.001202312 11 6 0.001451693 0.000714450 0.000421257 12 6 0.001201705 0.000081065 -0.000343873 13 6 -0.000851132 -0.000031512 0.000044386 14 6 0.000180300 0.000027871 0.000532270 15 6 0.000127003 0.000024474 0.000166817 16 6 -0.000109521 -0.000695434 0.000112880 17 6 -0.000046965 -0.000118412 -0.000195710 18 6 0.000586605 -0.000133406 -0.000193388 19 6 0.000263950 -0.000578168 0.001081768 20 6 0.000335613 -0.000076983 0.000029542 21 6 0.000322047 -0.000194537 -0.000636133 22 6 0.000432490 -0.000117271 -0.000526844 23 6 0.000102682 0.000116902 -0.000192128 24 6 -0.000579117 0.000155997 0.000513980 25 6 -0.000627014 0.000218523 0.000188761 26 6 -0.000259196 -0.000874801 -0.000394704 27 6 -0.000003739 0.000111871 0.000294512 28 6 0.000355929 0.000044154 -0.000167043 29 6 0.000231647 -0.000149058 -0.000094262 30 6 0.000006957 -0.000065816 0.000169139 31 6 0.000063608 -0.000004223 -0.000130294 32 1 -0.000235393 -0.000046074 -0.000121317 33 1 0.000201872 0.000112249 -0.000260939 34 1 0.000406831 0.000983463 -0.000087698 35 1 0.000201164 -0.000122536 0.000129829 36 1 0.000076154 -0.000010357 -0.000124286 37 1 -0.000085995 0.000110655 -0.000078105 38 1 0.000243268 -0.000091663 0.000015499 39 1 -0.000014620 0.000017349 0.000222145 40 1 -0.000144547 0.000124761 0.000007161 41 1 0.000021593 0.000014544 0.000058355 42 1 0.000058710 -0.000030797 0.000082138 43 1 -0.000057868 -0.000004054 0.000051561 44 1 -0.000356667 0.000375261 -0.000570614 45 1 0.000210676 0.000017478 0.000014897 46 1 -0.000101856 -0.000007760 -0.000161375 47 1 -0.000128412 -0.000144882 -0.000006984 48 1 0.000174255 0.000054743 0.000015569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264942 RMS 0.000472727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050527 RMS 0.000449411 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= 6.34D-05 DEPred=-1.93D-04 R=-3.29D-01 Trust test=-3.29D-01 RLast= 1.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00302 0.00333 0.00606 0.00791 Eigenvalues --- 0.01081 0.01177 0.01269 0.01460 0.01553 Eigenvalues --- 0.01695 0.01719 0.01721 0.01802 0.01817 Eigenvalues --- 0.02016 0.02074 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02188 0.02210 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02279 0.02355 0.02466 Eigenvalues --- 0.02498 0.02533 0.02564 0.04197 0.04460 Eigenvalues --- 0.04824 0.05386 0.05452 0.05566 0.05629 Eigenvalues --- 0.05841 0.06572 0.07233 0.09549 0.12589 Eigenvalues --- 0.14896 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16474 Eigenvalues --- 0.17453 0.17662 0.19460 0.21946 0.22085 Eigenvalues --- 0.22312 0.22674 0.23309 0.23514 0.23684 Eigenvalues --- 0.23729 0.24380 0.24626 0.24866 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26030 0.27328 0.28205 0.29162 0.29314 Eigenvalues --- 0.30570 0.31559 0.33457 0.34034 0.34428 Eigenvalues --- 0.34485 0.34523 0.34565 0.34701 0.35063 Eigenvalues --- 0.35330 0.35419 0.35429 0.35454 0.35482 Eigenvalues --- 0.35505 0.35658 0.35826 0.35853 0.35933 Eigenvalues --- 0.36103 0.38702 0.41055 0.41702 0.42461 Eigenvalues --- 0.42956 0.43125 0.44645 0.45510 0.46015 Eigenvalues --- 0.46742 0.46773 0.47005 0.47024 0.47619 Eigenvalues --- 0.47811 0.48137 0.48317 0.49189 0.51858 Eigenvalues --- 0.52326 0.53913 0.54446 0.56539 0.59542 Eigenvalues --- 0.62603 0.64181 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.27912072D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37250 0.34119 0.28631 Iteration 1 RMS(Cart)= 0.09546218 RMS(Int)= 0.00083861 Iteration 2 RMS(Cart)= 0.00256746 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28112 -0.00038 0.00186 -0.00438 -0.00252 3.27860 R2 3.23709 0.00032 0.00118 -0.00181 -0.00063 3.23646 R3 2.55637 0.00034 0.00172 -0.00310 -0.00137 2.55500 R4 2.53741 -0.00057 -0.00359 0.00667 0.00308 2.54049 R5 2.65001 -0.00025 -0.00328 0.00622 0.00294 2.65295 R6 1.84555 -0.00060 -0.00290 0.00563 0.00273 1.84828 R7 2.54968 -0.00121 -0.00073 0.00031 -0.00042 2.54926 R8 2.54037 0.00093 0.00263 -0.00426 -0.00163 2.53874 R9 2.73090 -0.00072 -0.00372 0.00659 0.00287 2.73377 R10 2.49573 -0.00006 -0.00029 0.00050 0.00021 2.49594 R11 2.56522 -0.00012 -0.00043 0.00069 0.00026 2.56548 R12 2.49816 -0.00191 -0.00345 0.00522 0.00177 2.49993 R13 2.46415 -0.00044 -0.00135 0.00254 0.00120 2.46535 R14 2.60388 -0.00047 -0.00077 0.00118 0.00040 2.60429 R15 2.19690 -0.00057 -0.00063 0.00104 0.00041 2.19731 R16 2.04472 -0.00027 -0.00043 0.00044 0.00001 2.04473 R17 2.04286 0.00010 0.00034 -0.00059 -0.00025 2.04261 R18 2.93495 -0.00035 -0.00033 0.00031 -0.00002 2.93494 R19 2.06127 0.00062 0.00111 -0.00146 -0.00035 2.06092 R20 2.06180 -0.00001 0.00077 -0.00158 -0.00081 2.06100 R21 2.95687 -0.00061 -0.00093 0.00185 0.00092 2.95779 R22 2.87964 -0.00022 0.00014 -0.00103 -0.00089 2.87874 R23 2.89660 0.00005 -0.00010 0.00030 0.00019 2.89679 R24 2.84227 -0.00122 -0.00167 0.00244 0.00077 2.84304 R25 2.06630 -0.00026 0.00058 -0.00130 -0.00072 2.06558 R26 2.06450 -0.00010 -0.00026 0.00036 0.00010 2.06460 R27 2.06497 0.00018 0.00039 -0.00049 -0.00010 2.06487 R28 2.06519 0.00000 -0.00001 -0.00001 -0.00001 2.06517 R29 2.59061 0.00036 0.00016 -0.00018 -0.00001 2.59059 R30 2.04230 -0.00014 -0.00028 0.00035 0.00007 2.04237 R31 2.77577 0.00012 -0.00003 0.00026 0.00023 2.77600 R32 2.69931 0.00051 0.00108 -0.00154 -0.00046 2.69885 R33 2.65087 -0.00056 -0.00117 0.00173 0.00055 2.65142 R34 2.65019 -0.00086 -0.00137 0.00184 0.00047 2.65065 R35 2.61627 0.00028 -0.00004 0.00036 0.00032 2.61660 R36 2.05034 0.00008 0.00042 -0.00072 -0.00030 2.05003 R37 2.65035 -0.00074 -0.00098 0.00113 0.00016 2.65051 R38 2.04969 -0.00003 0.00015 -0.00034 -0.00019 2.04950 R39 2.64814 -0.00049 -0.00088 0.00121 0.00033 2.64847 R40 2.61802 0.00034 0.00007 0.00022 0.00029 2.61831 R41 2.05005 -0.00010 0.00004 -0.00022 -0.00018 2.04986 R42 2.04889 -0.00003 0.00006 -0.00016 -0.00010 2.04879 R43 2.63692 -0.00028 -0.00045 0.00051 0.00006 2.63698 R44 2.63762 0.00039 -0.00006 0.00042 0.00036 2.63798 R45 2.61947 -0.00018 0.00033 -0.00085 -0.00053 2.61895 R46 2.04629 0.00003 -0.00002 0.00011 0.00009 2.04638 R47 2.61925 -0.00028 0.00020 -0.00064 -0.00044 2.61881 R48 2.62777 0.00015 -0.00003 0.00024 0.00021 2.62798 R49 2.04894 -0.00008 -0.00007 0.00003 -0.00004 2.04890 R50 2.61749 -0.00012 -0.00037 0.00064 0.00027 2.61776 R51 2.04919 0.00002 0.00011 -0.00018 -0.00007 2.04912 A1 1.56551 -0.00070 -0.00132 0.00183 0.00052 1.56603 A2 1.85459 -0.00012 0.00463 -0.00912 -0.00449 1.85010 A3 1.91226 0.00079 0.00015 0.00150 0.00164 1.91390 A4 2.10914 -0.00043 -0.00339 0.00559 0.00220 2.11133 A5 2.26089 -0.00036 0.00312 -0.00681 -0.00368 2.25721 A6 1.79113 -0.00174 -0.00183 -0.00019 -0.00201 1.78912 A7 1.78706 -0.00106 -0.00065 -0.00150 -0.00215 1.78491 A8 1.95993 -0.00016 0.00016 -0.00006 0.00011 1.96004 A9 2.00651 0.00179 0.00206 0.00017 0.00223 2.00874 A10 2.12358 -0.00092 -0.00084 -0.00055 -0.00140 2.12218 A11 2.15306 -0.00087 -0.00121 0.00037 -0.00084 2.15223 A12 1.92781 0.00022 0.00026 0.00002 0.00029 1.92810 A13 2.14468 0.00018 0.00028 0.00020 0.00048 2.14516 A14 2.21060 -0.00040 -0.00050 -0.00033 -0.00083 2.20978 A15 1.96385 0.00069 0.00020 0.00124 0.00144 1.96530 A16 1.90240 -0.00023 0.00276 -0.00636 -0.00360 1.89880 A17 1.85767 -0.00027 -0.00199 0.00295 0.00096 1.85862 A18 1.93041 -0.00040 -0.00283 0.00469 0.00186 1.93227 A19 1.91281 -0.00006 0.00067 -0.00137 -0.00070 1.91211 A20 1.89419 0.00027 0.00129 -0.00135 -0.00006 1.89413 A21 1.91851 -0.00016 0.00169 -0.00445 -0.00276 1.91575 A22 1.92661 -0.00083 -0.00295 0.00573 0.00278 1.92940 A23 1.87141 0.00054 -0.00046 0.00040 -0.00006 1.87135 A24 1.90745 0.00101 0.00142 0.00018 0.00160 1.90904 A25 1.91377 -0.00083 -0.00126 0.00136 0.00010 1.91387 A26 1.92589 0.00025 0.00153 -0.00326 -0.00173 1.92416 A27 1.94514 0.00037 -0.00159 0.00238 0.00080 1.94594 A28 1.92916 -0.00047 -0.00326 0.00702 0.00376 1.93292 A29 1.88512 0.00002 0.00143 -0.00290 -0.00148 1.88364 A30 1.91385 -0.00052 -0.00090 -0.00087 -0.00176 1.91209 A31 1.90217 -0.00014 0.00222 -0.00485 -0.00263 1.89954 A32 1.88709 0.00076 0.00232 -0.00109 0.00123 1.88832 A33 1.92374 0.00020 -0.00206 0.00438 0.00233 1.92607 A34 1.92573 0.00010 0.00195 -0.00326 -0.00131 1.92442 A35 1.93064 -0.00015 -0.00027 -0.00003 -0.00031 1.93033 A36 1.89715 -0.00010 0.00069 -0.00137 -0.00069 1.89646 A37 1.89656 -0.00011 -0.00125 0.00184 0.00060 1.89716 A38 1.88918 0.00005 0.00096 -0.00162 -0.00066 1.88852 A39 1.98137 0.00083 0.00075 -0.00085 -0.00011 1.98126 A40 2.13889 0.00122 -0.00121 0.00378 0.00255 2.14143 A41 2.16261 -0.00205 0.00057 -0.00335 -0.00280 2.15981 A42 1.92665 0.00038 0.00045 -0.00008 0.00037 1.92702 A43 2.10763 -0.00017 0.00113 -0.00255 -0.00142 2.10620 A44 2.24860 -0.00020 -0.00159 0.00267 0.00108 2.24968 A45 1.99121 -0.00035 -0.00003 -0.00090 -0.00093 1.99028 A46 2.08801 0.00020 -0.00043 0.00144 0.00101 2.08902 A47 2.20387 0.00015 0.00044 -0.00052 -0.00008 2.20379 A48 2.11456 0.00017 0.00117 -0.00205 -0.00088 2.11368 A49 2.09251 0.00016 -0.00026 0.00093 0.00068 2.09318 A50 2.07612 -0.00033 -0.00092 0.00112 0.00020 2.07632 A51 2.10785 0.00023 0.00053 -0.00061 -0.00007 2.10778 A52 2.09927 -0.00024 -0.00133 0.00201 0.00068 2.09995 A53 2.07594 0.00002 0.00077 -0.00137 -0.00060 2.07534 A54 2.08939 0.00024 0.00124 -0.00196 -0.00073 2.08866 A55 2.09906 0.00015 0.00146 -0.00234 -0.00088 2.09818 A56 2.09470 -0.00038 -0.00270 0.00431 0.00161 2.09631 A57 2.09294 0.00013 0.00081 -0.00126 -0.00045 2.09249 A58 2.09439 0.00044 0.00179 -0.00275 -0.00096 2.09342 A59 2.09585 -0.00057 -0.00260 0.00401 0.00141 2.09726 A60 2.08873 0.00040 0.00198 -0.00310 -0.00112 2.08761 A61 2.09478 -0.00040 -0.00264 0.00421 0.00157 2.09635 A62 2.09967 0.00000 0.00066 -0.00111 -0.00045 2.09922 A63 2.10839 0.00004 -0.00024 0.00056 0.00032 2.10871 A64 2.08342 -0.00021 -0.00187 0.00320 0.00132 2.08475 A65 2.09134 0.00016 0.00212 -0.00377 -0.00165 2.08969 A66 2.10150 -0.00104 -0.00132 0.00074 -0.00057 2.10093 A67 2.13945 0.00093 0.00056 0.00028 0.00085 2.14030 A68 2.04220 0.00010 0.00067 -0.00096 -0.00028 2.04191 A69 2.09477 0.00007 0.00028 -0.00056 -0.00029 2.09448 A70 2.08702 -0.00007 -0.00143 0.00264 0.00121 2.08823 A71 2.10140 0.00001 0.00114 -0.00207 -0.00092 2.10047 A72 2.07014 0.00004 0.00146 -0.00279 -0.00133 2.06882 A73 2.07653 -0.00007 -0.00022 0.00034 0.00012 2.07664 A74 2.13652 0.00002 -0.00124 0.00245 0.00121 2.13773 A75 2.06275 0.00001 0.00099 -0.00195 -0.00096 2.06179 A76 2.10051 -0.00007 -0.00211 0.00400 0.00189 2.10240 A77 2.11992 0.00006 0.00112 -0.00205 -0.00093 2.11899 A78 2.08218 0.00010 -0.00013 0.00044 0.00032 2.08250 A79 2.11950 0.00003 0.00121 -0.00228 -0.00106 2.11844 A80 2.08149 -0.00013 -0.00109 0.00184 0.00075 2.08224 A81 2.08214 0.00064 0.00107 -0.00113 -0.00006 2.08208 A82 2.05311 -0.00035 -0.00051 0.00056 0.00005 2.05316 A83 2.14793 -0.00030 -0.00056 0.00057 0.00001 2.14794 A84 3.13485 0.00055 0.00461 0.00078 0.00539 3.14024 A85 3.14632 -0.00025 -0.00321 0.00312 -0.00009 3.14623 D1 0.00431 -0.00012 -0.00399 0.00728 0.00330 0.00760 D2 3.11992 -0.00028 0.00153 -0.01035 -0.00884 3.11108 D3 0.00379 0.00011 0.00280 -0.00437 -0.00157 0.00222 D4 -3.11370 0.00005 0.00326 -0.00579 -0.00253 -3.11623 D5 1.26199 -0.00006 -0.03551 0.05900 0.02349 1.28548 D6 -0.84344 -0.00067 -0.03648 0.05799 0.02151 -0.82193 D7 -2.94192 -0.00083 -0.03636 0.05839 0.02204 -2.91989 D8 0.00272 0.00007 0.00129 -0.00174 -0.00044 0.00227 D9 3.10288 0.00009 -0.00119 0.00448 0.00329 3.10617 D10 -0.00419 -0.00006 -0.00116 0.00122 0.00007 -0.00412 D11 -3.13211 -0.00010 -0.00521 0.00906 0.00385 -3.12826 D12 -3.09965 -0.00009 0.00184 -0.00612 -0.00428 -3.10393 D13 0.05561 -0.00013 -0.00221 0.00172 -0.00049 0.05512 D14 -1.57847 -0.00012 -0.00945 0.01876 0.00932 -1.56915 D15 2.55672 0.00009 -0.00796 0.01650 0.00855 2.56526 D16 0.51692 0.00003 -0.00980 0.01971 0.00992 0.52684 D17 1.51249 -0.00006 -0.01262 0.02668 0.01405 1.52654 D18 -0.63550 0.00014 -0.01113 0.02441 0.01328 -0.62222 D19 -2.67530 0.00009 -0.01298 0.02763 0.01465 -2.66065 D20 -0.00046 -0.00006 -0.00107 0.00177 0.00070 0.00024 D21 3.13251 0.00001 -0.00019 0.00055 0.00037 3.13287 D22 -0.00194 0.00002 0.00041 -0.00107 -0.00066 -0.00260 D23 -3.13474 -0.00004 -0.00049 0.00018 -0.00032 -3.13506 D24 0.00359 0.00002 0.00046 -0.00013 0.00033 0.00392 D25 3.13087 0.00007 0.00470 -0.00833 -0.00362 3.12726 D26 -0.01120 0.00010 0.00400 -0.00807 -0.00407 -0.01526 D27 -3.12640 0.00020 -0.00157 0.00972 0.00813 -3.11828 D28 0.01439 -0.00002 -0.00180 0.00464 0.00284 0.01724 D29 -3.14087 -0.00004 -0.00299 0.00594 0.00295 -3.13792 D30 0.92740 0.00025 -0.01576 0.02295 0.00719 0.93459 D31 3.04436 -0.00024 -0.01743 0.02734 0.00990 3.05426 D32 -1.12573 0.00018 -0.01545 0.02429 0.00883 -1.11690 D33 3.05964 0.00014 -0.01411 0.01901 0.00491 3.06455 D34 -1.10659 -0.00035 -0.01578 0.02340 0.00762 -1.09897 D35 1.00651 0.00008 -0.01380 0.02035 0.00655 1.01306 D36 -1.13581 0.00020 -0.01385 0.01939 0.00555 -1.13026 D37 0.98115 -0.00029 -0.01552 0.02378 0.00826 0.98941 D38 3.09424 0.00013 -0.01354 0.02073 0.00720 3.10144 D39 -1.02001 -0.00052 -0.01342 -0.05956 -0.07298 -1.09299 D40 1.11298 -0.00125 -0.01791 -0.05412 -0.07203 1.04095 D41 -3.10896 -0.00058 -0.01611 -0.05318 -0.06929 3.10494 D42 -3.13205 -0.00044 -0.01457 -0.05777 -0.07234 3.07879 D43 -0.99905 -0.00117 -0.01906 -0.05233 -0.07139 -1.07045 D44 1.06219 -0.00050 -0.01726 -0.05139 -0.06865 0.99354 D45 1.04543 -0.00021 -0.01487 -0.05753 -0.07240 0.97303 D46 -3.10476 -0.00094 -0.01936 -0.05209 -0.07145 3.10697 D47 -1.04352 -0.00027 -0.01756 -0.05115 -0.06871 -1.11223 D48 -0.03538 0.00029 0.01232 0.00497 0.01729 -0.01809 D49 3.11548 0.00062 0.01945 -0.00209 0.01736 3.13284 D50 2.04694 -0.00005 0.01338 0.00063 0.01400 2.06094 D51 -1.08539 0.00027 0.02051 -0.00644 0.01407 -1.07131 D52 -2.13432 0.00083 0.01529 -0.00034 0.01495 -2.11937 D53 1.01654 0.00115 0.02242 -0.00740 0.01502 1.03156 D54 1.01002 -0.00032 -0.00684 0.01448 0.00764 1.01766 D55 3.10544 -0.00025 -0.00606 0.01349 0.00744 3.11287 D56 -1.08782 -0.00022 -0.00378 0.00935 0.00557 -1.08225 D57 -1.13178 0.00038 -0.00102 0.00456 0.00354 -1.12824 D58 0.96364 0.00045 -0.00024 0.00358 0.00334 0.96698 D59 3.05357 0.00048 0.00204 -0.00057 0.00148 3.05504 D60 3.08885 -0.00016 -0.00462 0.00924 0.00462 3.09347 D61 -1.09892 -0.00009 -0.00384 0.00826 0.00442 -1.09451 D62 0.99101 -0.00006 -0.00156 0.00411 0.00255 0.99356 D63 2.38414 -0.00003 -0.00949 0.00916 -0.00032 2.38382 D64 -0.78615 -0.00015 -0.00340 -0.01026 -0.01366 -0.79981 D65 -1.74780 -0.00023 -0.01427 0.01629 0.00202 -1.74578 D66 1.36510 -0.00034 -0.00818 -0.00313 -0.01132 1.35378 D67 0.32411 -0.00024 -0.01074 0.00932 -0.00143 0.32268 D68 -2.84619 -0.00036 -0.00465 -0.01010 -0.01476 -2.86095 D69 -0.01088 -0.00008 -0.00123 0.00091 -0.00032 -0.01120 D70 -3.13773 -0.00006 0.00007 -0.00051 -0.00044 -3.13817 D71 3.10413 -0.00001 -0.00168 0.00237 0.00069 3.10482 D72 -0.02273 0.00001 -0.00038 0.00095 0.00057 -0.02216 D73 2.86477 0.00004 -0.00045 0.00202 0.00157 2.86634 D74 -0.27803 0.00003 -0.00139 0.00353 0.00215 -0.27588 D75 -0.29230 0.00001 -0.00181 0.00349 0.00168 -0.29062 D76 2.84809 0.00000 -0.00275 0.00500 0.00226 2.85034 D77 3.12962 -0.00001 -0.00184 0.00343 0.00159 3.13121 D78 -0.02989 -0.00004 -0.00361 0.00624 0.00262 -0.02726 D79 -0.01077 0.00000 -0.00092 0.00193 0.00101 -0.00976 D80 3.11291 -0.00003 -0.00269 0.00474 0.00205 3.11496 D81 -3.13297 0.00002 0.00194 -0.00347 -0.00153 -3.13450 D82 -0.00032 0.00004 0.00295 -0.00512 -0.00217 -0.00249 D83 0.00744 0.00001 0.00103 -0.00199 -0.00096 0.00648 D84 3.14009 0.00003 0.00204 -0.00364 -0.00160 3.13848 D85 0.00674 -0.00001 -0.00013 -0.00002 -0.00015 0.00659 D86 3.13903 -0.00002 -0.00051 0.00058 0.00007 3.13910 D87 -3.11717 0.00002 0.00164 -0.00283 -0.00119 -3.11836 D88 0.01512 0.00001 0.00126 -0.00223 -0.00097 0.01415 D89 3.13911 0.00001 0.00119 -0.00220 -0.00102 3.13809 D90 0.00073 0.00002 0.00108 -0.00186 -0.00078 -0.00005 D91 0.00679 0.00002 0.00154 -0.00277 -0.00122 0.00557 D92 -3.13159 0.00002 0.00144 -0.00243 -0.00099 -3.13257 D93 3.14080 -0.00000 -0.00107 0.00214 0.00107 -3.14132 D94 0.00341 -0.00002 -0.00182 0.00317 0.00135 0.00476 D95 -0.00401 -0.00001 -0.00097 0.00180 0.00083 -0.00317 D96 -3.14140 -0.00003 -0.00171 0.00283 0.00112 -3.14028 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13275 -0.00002 -0.00109 0.00176 0.00067 -3.13208 D99 3.13723 0.00002 0.00065 -0.00088 -0.00023 3.13700 D100 0.00463 -0.00000 -0.00035 0.00074 0.00039 0.00502 D101 -3.12804 0.00007 0.00279 -0.00315 -0.00035 -3.12840 D102 0.01270 0.00014 0.00051 0.00202 0.00253 0.01523 D103 0.00479 -0.00023 -0.00396 0.00354 -0.00042 0.00437 D104 -3.13766 -0.00016 -0.00623 0.00870 0.00247 -3.13519 D105 -0.01473 0.00036 0.00010 0.00346 0.00357 -0.01117 D106 3.12780 -0.00011 -0.00353 0.00420 0.00067 3.12848 D107 3.13583 0.00068 0.00703 -0.00338 0.00364 3.13947 D108 -0.00482 0.00021 0.00339 -0.00265 0.00075 -0.00408 D109 3.13931 0.00011 0.00195 -0.00201 -0.00007 3.13924 D110 -0.00170 0.00009 0.00194 -0.00228 -0.00034 -0.00204 D111 -0.00142 0.00003 0.00425 -0.00722 -0.00297 -0.00439 D112 3.14075 0.00002 0.00424 -0.00749 -0.00324 3.13751 D113 3.14050 0.00008 0.00089 -0.00039 0.00051 3.14101 D114 0.00093 -0.00006 -0.00118 0.00134 0.00016 0.00109 D115 -0.00168 0.00009 0.00090 -0.00012 0.00078 -0.00090 D116 -3.14125 -0.00005 -0.00117 0.00161 0.00044 -3.14081 D117 0.00175 -0.00012 -0.00154 0.00108 -0.00045 0.00129 D118 -3.13780 -0.00022 -0.00223 0.00086 -0.00137 -3.13918 D119 3.14129 0.00002 0.00056 -0.00066 -0.00010 3.14119 D120 0.00174 -0.00008 -0.00013 -0.00089 -0.00102 0.00072 D121 -3.13910 -0.00049 -0.00422 0.00106 -0.00316 3.14092 D122 0.00156 -0.00003 -0.00065 0.00033 -0.00031 0.00125 D123 0.00049 -0.00040 -0.00354 0.00128 -0.00226 -0.00177 D124 3.14116 0.00007 0.00003 0.00055 0.00059 -3.14144 Item Value Threshold Converged? Maximum Force 0.002051 0.000002 NO RMS Force 0.000449 0.000001 NO Maximum Displacement 0.366505 0.000006 NO RMS Displacement 0.095681 0.000004 NO Predicted change in Energy=-2.182174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965980 7.961540 6.713938 2 9 0 -2.000533 10.788684 2.769515 3 9 0 2.421814 9.324098 0.002033 4 8 0 1.081895 8.462270 4.522041 5 7 0 1.104618 11.256540 5.069951 6 7 0 2.114042 11.011184 5.930591 7 7 0 2.684248 12.660743 4.494552 8 7 0 -0.487369 7.385480 6.506309 9 7 0 3.764424 4.158411 11.954455 10 6 0 3.035039 11.875953 5.545319 11 6 0 1.461122 12.236308 4.222718 12 6 0 -0.115642 10.480718 5.113110 13 6 0 -0.055238 9.222125 4.205134 14 6 0 -1.355674 8.374397 4.405287 15 6 0 -1.387490 7.164157 3.465001 16 6 0 -1.473631 7.907832 5.830711 17 6 0 -2.184935 7.248325 8.060971 18 6 0 -0.863864 7.014604 7.779078 19 6 0 2.981264 4.647338 11.247604 20 6 0 0.124226 6.411644 8.683553 21 6 0 -0.115020 6.323269 10.063250 22 6 0 0.815941 5.742487 10.907786 23 6 0 2.015884 5.243436 10.380207 24 6 0 2.271308 5.332127 9.005026 25 6 0 1.330062 5.912073 8.169882 26 6 0 0.077977 9.647147 2.748339 27 6 0 1.203409 9.284131 2.007499 28 6 0 1.324029 9.688200 0.687326 29 6 0 0.357719 10.451203 0.051284 30 6 0 -0.770959 10.817304 0.776551 31 6 0 -0.889865 10.413093 2.096178 32 1 0 3.991115 11.946964 6.046973 33 1 0 0.805449 12.611676 3.449707 34 1 0 0.887687 8.030362 5.377819 35 1 0 -2.212705 9.015764 4.184103 36 1 0 -2.736328 7.024197 8.963085 37 1 0 -1.029223 6.724805 10.487347 38 1 0 0.622835 5.680947 11.973229 39 1 0 3.199078 4.944791 8.597744 40 1 0 1.521788 5.973695 7.104576 41 1 0 1.978266 8.684944 2.469274 42 1 0 0.485462 10.748630 -0.983499 43 1 0 -1.560493 11.411753 0.330376 44 1 0 -0.950168 11.122317 4.827968 45 1 0 -0.252027 10.175688 6.151298 46 1 0 -0.513488 6.530187 3.631854 47 1 0 -2.288222 6.571335 3.641621 48 1 0 -1.391208 7.488133 2.421290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948061 0.000000 3 F 8.714044 5.418590 0.000000 4 O 4.630382 4.240862 4.792557 0.000000 5 N 5.489034 3.892667 5.581499 2.847572 0.000000 6 N 5.976670 5.193422 6.171610 3.089709 1.349013 7 N 7.676801 5.331747 5.602214 4.493937 2.190457 8 N 2.553129 5.275897 7.384253 2.749434 4.425229 9 N 9.339441 12.710561 13.089970 8.997774 10.239843 10 C 7.259514 5.851857 6.133190 4.063877 2.082348 11 C 6.639206 4.023737 5.217094 3.804835 1.343445 12 C 4.127147 3.023259 5.822333 2.420246 1.446650 13 C 4.044205 2.880847 4.879779 1.403881 2.496401 14 C 2.844891 2.986700 5.878775 2.441946 3.847280 15 C 3.699060 3.741218 5.582857 2.983337 5.053124 16 C 1.734959 4.236491 7.152188 2.924163 4.294178 17 C 1.712660 6.369275 9.511964 4.966877 5.986080 18 C 2.539705 6.374278 8.752821 4.060789 5.404471 19 C 8.179718 11.593637 12.192126 7.962066 9.239413 20 C 3.978810 7.658258 9.440873 4.737127 6.123096 21 C 4.693591 8.757492 10.801324 6.059119 7.124445 22 C 6.067577 9.981387 11.590609 6.945911 8.035448 23 C 6.756374 10.237383 11.158991 6.749172 8.073824 24 C 6.292224 9.322244 9.849486 5.595503 7.207264 25 C 4.977556 8.002384 8.918945 4.457783 6.182533 26 C 5.275692 2.371446 3.624931 2.357500 3.005665 27 C 6.425233 3.620716 2.346914 2.648234 3.644004 28 C 7.596420 4.074222 1.344369 4.033185 4.659961 29 C 7.850883 3.614419 2.352293 4.946510 5.137456 30 C 6.944500 2.341917 3.608786 4.796661 4.705741 31 C 5.625307 1.352048 4.066764 3.684883 3.678680 32 H 8.045472 6.926989 6.773730 4.788744 3.124599 33 H 6.819285 3.414600 5.030632 4.294636 2.133328 34 H 4.079301 4.770053 5.738151 0.978068 3.248086 35 H 2.842336 2.278009 6.250084 3.357819 4.100053 36 H 2.447450 7.285127 10.592282 6.030734 6.915351 37 H 4.418049 8.776303 11.340538 6.562048 7.378217 38 H 6.763197 10.848013 12.641930 7.966598 8.886765 39 H 7.117404 9.754757 9.678259 5.785021 7.527964 40 H 4.923839 7.374525 7.904516 3.613308 5.676458 41 H 6.556376 4.510732 2.586992 2.250982 3.760304 42 H 8.884305 4.501876 2.598081 5.991173 6.106193 43 H 7.391159 2.555631 4.508313 5.766432 5.439714 44 H 4.196534 2.334910 6.155770 3.361358 2.073335 45 H 3.547473 3.856098 6.759296 2.714706 2.044024 46 H 4.190791 4.592356 5.440362 2.659065 5.198538 47 H 3.439645 4.316175 6.558105 3.963391 5.958409 48 H 4.596830 3.374340 4.874701 3.387970 5.238839 6 7 8 9 10 6 N 0.000000 7 N 2.260174 0.000000 8 N 4.499391 6.475703 0.000000 9 N 9.272066 11.362508 7.627189 0.000000 10 C 1.320794 1.357594 5.787505 10.058304 0.000000 11 C 2.200923 1.322905 5.704554 11.416540 2.087186 12 C 2.433343 3.602014 3.414628 10.091109 3.472791 13 C 3.299047 4.405978 2.975804 10.014140 4.288206 14 C 4.617155 5.890815 2.479154 10.048875 5.730526 15 C 5.756690 6.917477 3.179428 10.375335 6.788778 16 C 4.744698 6.454722 1.304606 8.887948 6.012947 17 C 6.097445 8.106945 2.305974 7.752526 7.415631 18 C 5.315777 7.433444 1.378128 6.856578 6.619958 19 C 8.337940 10.483635 6.481413 1.162767 9.207162 20 C 5.717861 7.946866 2.462274 5.387662 6.941183 21 C 6.635069 8.888750 3.730786 4.828390 7.820926 22 C 7.363200 9.616777 4.875556 3.506902 8.443924 23 C 7.285303 9.492317 5.085441 2.590932 8.270737 24 C 6.459766 8.615307 4.250899 3.508010 7.441406 25 C 5.624054 7.802975 2.870794 4.829539 6.735216 26 C 4.016577 4.350135 4.422341 11.334403 4.640570 27 C 4.382078 4.447451 5.167485 11.479274 4.752744 28 C 5.465001 5.018086 6.514926 12.786020 5.595884 29 C 6.161534 5.480643 7.195845 13.888498 6.275538 30 C 5.909733 5.400024 6.684906 13.778828 6.192536 31 C 4.907533 4.855760 5.364485 12.568575 5.425993 32 H 2.100627 2.151137 6.408974 9.778103 1.082026 33 H 3.229361 2.150348 6.190907 12.350869 3.147054 34 H 3.270291 5.044623 1.892126 8.155965 4.407692 35 H 5.074708 6.112479 3.320730 10.940673 6.129634 36 H 6.972674 9.006724 3.350237 7.708489 8.278245 37 H 7.001228 9.216226 4.071702 5.631859 8.214390 38 H 8.194425 10.435400 5.833112 3.491139 9.247424 39 H 6.715067 8.754264 4.890905 3.493640 7.575302 40 H 5.206275 7.271874 2.527404 5.643226 6.289504 41 H 4.172594 4.517426 4.905673 10.660607 4.556463 42 H 7.108154 6.204827 8.267673 14.885337 7.099061 43 H 6.710072 6.076032 7.450143 14.699828 6.966350 44 H 3.258452 3.960669 4.122495 11.023166 4.118791 45 H 2.518937 4.188318 2.822531 9.274489 3.750055 46 H 5.680444 6.968033 2.999117 9.653576 6.695566 47 H 6.658196 7.907834 3.480279 10.562194 7.752429 48 H 6.083901 6.903886 4.185074 11.337938 6.971670 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.374159 1.553102 0.000000 14 C 4.783516 2.544657 1.565196 0.000000 15 C 5.866467 3.915793 2.560845 1.532916 0.000000 16 C 5.471208 2.996469 2.526204 1.504470 2.481342 17 C 7.273644 4.839445 4.826902 3.914044 4.665399 18 C 6.731972 4.436346 4.277862 3.670610 4.348312 19 C 10.452384 9.013943 8.930029 8.917248 9.273042 20 C 7.457416 5.418760 5.290298 4.934173 5.484966 21 C 8.459319 6.464385 6.536396 6.144827 6.772235 22 C 9.342168 7.543007 7.602130 7.343389 7.891217 23 C 9.333953 7.727538 7.632237 7.541219 7.943060 24 C 8.437689 6.881318 6.601808 6.600606 6.887309 25 C 7.456086 5.683875 5.347404 5.239121 5.575725 26 C 3.284911 2.514850 1.523365 2.533915 2.970932 27 C 3.699859 3.580018 2.533305 3.622970 3.651214 28 C 4.360120 4.721049 3.807175 4.767612 4.630185 29 C 4.669578 5.083997 4.351510 5.119198 5.050138 30 C 4.344171 4.398690 3.848640 4.413322 4.577483 31 C 3.656968 3.115424 2.561777 3.115324 3.560462 32 H 3.132490 4.459533 5.214412 6.636755 7.646647 33 H 1.080904 2.855924 3.577780 4.851610 5.872366 34 H 4.399212 2.661012 1.919530 2.469179 3.096064 35 H 4.885734 2.721547 2.167416 1.093058 2.150938 36 H 8.200961 5.799814 5.887040 4.950027 5.662851 37 H 8.707701 6.619965 6.830187 6.310244 7.045192 38 H 10.185573 8.405021 8.564054 8.273023 8.867427 39 H 8.679145 7.333248 6.941266 7.077051 7.232375 40 H 6.894136 5.192338 4.630991 4.618368 4.809118 41 H 3.994269 3.820880 2.727070 3.867783 3.825256 42 H 5.501799 6.132026 5.435484 6.169748 6.012117 43 H 4.996036 5.082221 4.698299 5.086491 5.281844 44 H 2.724265 1.090591 2.190788 2.809654 4.209033 45 H 3.301583 1.090632 2.176135 2.740664 4.192230 46 H 6.066961 4.237817 2.790192 2.169928 1.092538 47 H 6.818150 4.708361 3.511475 2.168840 1.092680 48 H 5.824610 4.222384 2.823764 2.173240 1.092843 16 17 18 19 20 16 C 0.000000 17 C 2.432070 0.000000 18 C 2.228409 1.370882 0.000000 19 C 7.734316 6.603740 5.693824 0.000000 20 C 3.595891 2.533745 1.468998 4.224903 0.000000 21 C 4.719221 3.024797 2.501230 3.714622 1.403073 22 C 5.975579 4.401950 3.772114 2.450194 2.423521 23 C 6.322470 5.200511 4.265660 1.428170 2.796733 24 C 5.543924 4.941777 3.763374 2.449925 2.424596 25 C 4.161185 3.761999 2.486285 3.714620 1.402666 26 C 3.864418 6.252934 5.755492 10.279333 6.759984 27 C 4.865973 7.229793 6.537239 10.490003 7.347483 28 C 6.119724 8.522704 7.888469 11.818469 8.724391 29 C 6.574524 8.993254 8.545249 12.881205 9.533553 30 C 5.873952 8.234059 7.968974 12.719694 9.095706 31 C 4.534738 6.875444 6.621613 11.488175 7.773897 32 H 6.798882 8.017294 7.134366 9.019474 7.248735 33 H 5.743652 7.679303 7.270301 11.356587 8.142334 34 H 2.407477 4.153540 3.140977 7.091001 3.759122 35 H 2.117796 4.260835 4.329880 9.795586 5.699801 36 H 3.490986 1.080776 2.215420 6.599951 2.938729 37 H 4.825071 2.738073 2.728745 4.580161 2.163836 38 H 6.861830 5.064188 4.645408 2.675270 3.406537 39 H 6.186298 5.880645 4.632692 2.675385 3.407894 40 H 3.786311 4.034745 2.688825 4.588461 2.153636 41 H 4.880447 7.117809 6.249941 9.714286 6.871872 42 H 7.638170 10.059106 9.620104 13.894412 10.601502 43 H 6.522170 8.802623 8.677752 13.622436 9.880027 44 H 3.407700 5.194688 5.058637 9.929413 6.181448 45 H 2.595817 3.994052 3.607834 8.184691 4.552133 46 H 2.766722 4.788166 4.190094 8.588251 5.093171 47 H 2.691078 4.472096 4.398163 9.450938 5.591644 48 H 3.436145 5.700309 5.404463 10.251461 6.532328 21 22 23 24 25 21 C 0.000000 22 C 1.384643 0.000000 23 C 2.409824 1.402588 0.000000 24 C 2.792269 2.430429 1.401510 0.000000 25 C 2.417062 2.790914 2.408935 1.385550 0.000000 26 C 8.036999 9.075657 9.021838 7.910515 6.701613 27 C 8.683322 9.586891 9.332179 8.107042 7.025793 28 C 10.064869 10.967435 10.685810 9.436994 8.381397 29 C 10.839871 11.842535 11.685761 10.489818 9.352047 30 C 10.337765 11.441763 11.448349 10.346514 9.117945 31 C 8.988954 10.117745 10.187927 9.140099 7.878904 32 H 8.038456 8.497339 8.222879 7.447408 6.928770 33 H 9.172256 10.139468 10.187637 9.273735 8.212183 34 H 5.086537 5.984986 5.836409 4.727739 3.532486 35 H 6.798101 8.068144 8.396614 7.544326 6.170131 36 H 2.927955 4.247736 5.269048 5.285952 4.289700 37 H 1.084830 2.132217 3.388010 3.876898 3.405496 38 H 2.145932 1.084548 2.160954 3.413117 3.875440 39 H 3.877004 3.413496 2.160165 1.084742 2.147538 40 H 3.399278 3.875059 3.392221 2.141284 1.084173 41 H 8.223615 9.012078 8.627182 7.351416 6.372277 42 H 11.915330 12.906330 12.719402 11.502104 10.387012 43 H 11.077496 12.233954 12.322245 11.264729 10.002982 44 H 7.150980 8.308183 8.613133 7.832754 6.596551 45 H 5.492111 6.589235 6.881439 6.162067 4.975550 46 H 6.447050 7.438215 7.320773 6.169393 4.937047 47 H 6.783927 7.944808 8.105380 7.147801 5.833674 48 H 7.834866 8.940884 8.943786 7.836324 6.552525 26 27 28 29 30 26 C 0.000000 27 C 1.395428 0.000000 28 C 2.408756 1.385886 0.000000 29 C 2.828227 2.429821 1.385813 0.000000 30 C 2.444975 2.786392 2.381556 1.390667 0.000000 31 C 1.395960 2.379961 2.722437 2.395728 1.385258 32 H 5.610953 5.583845 6.398529 7.168484 7.192414 33 H 3.132023 3.648409 4.055415 4.051838 3.584773 34 H 3.191205 3.609802 4.993952 5.874804 5.629371 35 H 2.776200 4.059490 5.018776 5.074225 4.115288 36 H 7.309121 8.307166 9.595395 10.036817 9.234158 37 H 8.346151 9.134693 10.505234 11.167859 10.541101 38 H 10.056153 10.613000 11.996723 12.843614 12.397194 39 H 8.128281 8.139035 9.412250 10.556319 10.555503 40 H 5.878405 6.086095 7.417396 8.435169 8.292234 41 H 2.148211 1.082896 2.147065 3.404779 3.869174 42 H 3.912279 3.406799 2.149270 1.084231 2.163582 43 H 3.412472 3.870229 3.379130 2.163351 1.084347 44 H 2.749194 3.996481 4.936961 4.997767 4.066833 45 H 3.459536 4.481543 5.707590 6.136601 5.437726 46 H 3.293307 3.629115 4.692523 5.380879 5.157366 47 H 3.982144 4.713927 5.611690 5.911421 5.342187 48 H 2.631882 3.182588 3.901210 4.177973 3.764738 31 32 33 34 35 31 C 0.000000 32 H 6.464170 0.000000 33 H 3.088672 4.163664 0.000000 34 H 4.427896 5.041707 4.971199 0.000000 35 H 2.839343 7.109824 4.751755 3.465314 0.000000 36 H 7.877084 8.831525 8.611704 5.196151 5.203766 37 H 9.167039 8.496568 9.356797 5.611265 6.810287 38 H 11.056111 9.258984 10.987210 7.006378 8.934862 39 H 9.428262 7.494276 9.540066 5.023066 8.083343 40 H 7.113957 6.549507 7.611439 2.759285 5.632920 41 H 3.369254 5.243306 4.213784 3.174505 4.540300 42 H 3.389473 7.946895 4.819404 6.929440 6.081698 43 H 2.136615 7.986632 4.094841 6.550120 4.584470 44 H 2.822996 5.155802 2.683279 3.638713 2.538923 45 H 4.111836 4.599190 3.788256 2.549439 3.009907 46 H 4.192484 7.447531 6.225535 2.694848 3.061113 47 H 4.370687 8.608901 6.789209 3.902504 2.505040 48 H 2.985370 7.873763 5.668654 3.772060 2.473059 36 37 38 39 40 36 H 0.000000 37 H 2.308077 0.000000 38 H 4.706301 2.454950 0.000000 39 H 6.299719 4.961611 4.309624 0.000000 40 H 4.763314 4.302902 4.959596 2.470120 0.000000 41 H 8.194820 8.785024 10.059143 7.282669 5.389367 42 H 11.098914 12.250133 13.913199 11.525991 9.449389 43 H 9.754840 11.198830 13.159221 11.524951 9.217523 44 H 6.089676 7.167492 9.117982 8.342019 6.148319 45 H 4.899980 5.595887 7.406954 6.727370 4.659604 46 H 5.797162 6.877619 8.461145 6.399741 4.063475 47 H 5.359465 6.962227 8.870329 7.570948 5.183185 48 H 6.694749 8.110178 9.927831 8.104807 5.719462 41 42 43 44 45 41 H 0.000000 42 H 4.290560 0.000000 43 H 4.953099 2.520304 0.000000 44 H 4.481066 5.997819 4.548033 0.000000 45 H 4.555637 7.195657 6.092871 1.770511 0.000000 46 H 3.493339 6.332034 5.985455 4.765400 4.439103 47 H 4.903536 6.821646 5.909618 4.889709 4.841068 48 H 3.576034 5.073985 4.449199 4.381085 4.736417 46 47 48 46 H 0.000000 47 H 1.775238 0.000000 48 H 1.775815 1.770413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2287619 0.0721463 0.0654594 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.8734127459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.026590 -0.002553 0.000143 Rot= 1.000000 -0.000153 -0.000400 0.000788 Ang= -0.10 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1402 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2617 2524. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74746010 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000426331 0.000836764 -0.000205982 2 9 -0.000669921 0.000539984 0.000531968 3 9 -0.001485927 0.000477653 0.000722482 4 8 -0.002331822 0.000481620 0.000267726 5 7 -0.000551976 -0.001546802 0.001293293 6 7 -0.000266239 -0.000796463 0.000366100 7 7 -0.001419931 -0.000429612 -0.000482282 8 7 -0.000489065 0.000832829 0.000646483 9 7 -0.000646327 0.000574772 -0.000668671 10 6 -0.001394444 0.000247573 -0.000847062 11 6 0.002268964 0.001670025 0.000304077 12 6 0.001575147 0.000031004 -0.000358320 13 6 0.000924342 -0.000271920 0.000282742 14 6 0.000653073 -0.000001565 0.000290341 15 6 -0.000139416 -0.000292891 0.000260028 16 6 0.000488217 -0.000641413 -0.000573272 17 6 -0.000030295 -0.000212723 -0.000101813 18 6 0.000441570 -0.000047884 -0.000205569 19 6 0.001023081 -0.001030730 0.001207194 20 6 0.000388581 -0.000033332 0.000101239 21 6 0.000564713 -0.000353982 -0.000803887 22 6 0.000289169 0.000027605 -0.001076792 23 6 0.000146460 0.000094587 0.000053720 24 6 -0.001127647 0.000381421 0.000681305 25 6 -0.000642253 0.000183597 0.000236516 26 6 0.000031970 -0.000110072 -0.000689092 27 6 -0.000214594 0.000028486 0.000295847 28 6 0.001522268 -0.000359535 -0.000956018 29 6 0.000018252 -0.000096350 0.000013543 30 6 0.000080683 -0.000098554 0.000183890 31 6 0.000686317 0.000084091 -0.000363477 32 1 -0.000183806 -0.000019188 -0.000122663 33 1 0.000174575 0.000013846 -0.000370811 34 1 0.001163149 -0.000443572 -0.000693065 35 1 -0.000204378 0.000321481 -0.000128329 36 1 0.000151515 -0.000075570 -0.000121046 37 1 -0.000157525 0.000217826 -0.000116745 38 1 0.000381191 -0.000157794 0.000070886 39 1 0.000060209 -0.000018814 0.000337667 40 1 -0.000288649 0.000272929 -0.000123262 41 1 -0.000030020 0.000194736 0.000203513 42 1 0.000186375 -0.000085937 0.000096528 43 1 -0.000140086 0.000008416 0.000124740 44 1 -0.000429342 0.000271731 -0.000556991 45 1 -0.000036605 -0.000350477 0.000723211 46 1 0.000143313 0.000184451 0.000020389 47 1 -0.000119013 -0.000331255 0.000058182 48 1 0.000062476 -0.000170992 0.000191540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331822 RMS 0.000617662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387533 RMS 0.000448427 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= -2.71D-05 DEPred=-2.18D-04 R= 1.24D-01 Trust test= 1.24D-01 RLast= 2.26D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00462 0.00623 0.00820 Eigenvalues --- 0.01106 0.01177 0.01276 0.01503 0.01598 Eigenvalues --- 0.01703 0.01719 0.01769 0.01802 0.01829 Eigenvalues --- 0.02018 0.02080 0.02086 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02190 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02355 0.02473 Eigenvalues --- 0.02491 0.02538 0.02565 0.04201 0.04509 Eigenvalues --- 0.04915 0.05380 0.05458 0.05576 0.05638 Eigenvalues --- 0.05902 0.06590 0.07248 0.09590 0.12608 Eigenvalues --- 0.15496 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16055 0.16384 0.16507 Eigenvalues --- 0.17622 0.18780 0.20144 0.21910 0.22058 Eigenvalues --- 0.22317 0.22733 0.23228 0.23520 0.23700 Eigenvalues --- 0.23733 0.24325 0.24620 0.24930 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25156 Eigenvalues --- 0.26221 0.27342 0.28125 0.29157 0.29258 Eigenvalues --- 0.30541 0.31231 0.33512 0.34159 0.34427 Eigenvalues --- 0.34483 0.34563 0.34647 0.34681 0.35288 Eigenvalues --- 0.35385 0.35420 0.35438 0.35455 0.35497 Eigenvalues --- 0.35506 0.35667 0.35840 0.35869 0.35963 Eigenvalues --- 0.36095 0.39441 0.41157 0.41732 0.42465 Eigenvalues --- 0.42963 0.43078 0.44767 0.45513 0.46369 Eigenvalues --- 0.46745 0.46815 0.47005 0.47027 0.47661 Eigenvalues --- 0.47852 0.48141 0.48384 0.49369 0.52013 Eigenvalues --- 0.52288 0.53970 0.54434 0.56789 0.59726 Eigenvalues --- 0.63150 0.64184 1.26763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.37314758D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31853 0.23111 0.16031 0.29004 Iteration 1 RMS(Cart)= 0.05443196 RMS(Int)= 0.00025272 Iteration 2 RMS(Cart)= 0.00080920 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00010 0.00316 0.00000 0.00316 3.28176 R2 3.23646 0.00038 0.00145 0.00000 0.00145 3.23791 R3 2.55500 0.00096 0.00239 0.00000 0.00239 2.55739 R4 2.54049 -0.00171 -0.00509 0.00000 -0.00509 2.53540 R5 2.65295 -0.00106 -0.00473 0.00000 -0.00473 2.64822 R6 1.84828 -0.00064 -0.00413 0.00000 -0.00413 1.84415 R7 2.54926 -0.00093 -0.00045 0.00000 -0.00045 2.54882 R8 2.53874 0.00137 0.00338 0.00000 0.00338 2.54212 R9 2.73377 -0.00163 -0.00505 0.00000 -0.00505 2.72872 R10 2.49594 -0.00009 -0.00040 0.00000 -0.00040 2.49554 R11 2.56548 -0.00031 -0.00054 0.00000 -0.00054 2.56494 R12 2.49993 -0.00239 -0.00422 0.00000 -0.00422 2.49571 R13 2.46535 -0.00058 -0.00187 0.00000 -0.00187 2.46348 R14 2.60429 -0.00072 -0.00090 0.00000 -0.00090 2.60338 R15 2.19731 -0.00108 -0.00081 0.00000 -0.00081 2.19650 R16 2.04473 -0.00022 -0.00041 0.00000 -0.00041 2.04433 R17 2.04261 0.00016 0.00045 0.00000 0.00045 2.04306 R18 2.93494 -0.00076 -0.00020 0.00000 -0.00020 2.93474 R19 2.06092 0.00063 0.00117 0.00000 0.00117 2.06209 R20 2.06100 0.00079 0.00117 0.00000 0.00117 2.06217 R21 2.95779 -0.00074 -0.00106 0.00000 -0.00106 2.95673 R22 2.87874 0.00001 0.00054 0.00000 0.00054 2.87929 R23 2.89679 0.00016 -0.00021 0.00000 -0.00021 2.89659 R24 2.84304 -0.00090 -0.00168 0.00000 -0.00168 2.84135 R25 2.06558 0.00037 0.00102 0.00000 0.00102 2.06660 R26 2.06460 0.00001 -0.00030 0.00000 -0.00030 2.06430 R27 2.06487 0.00029 0.00042 0.00000 0.00042 2.06529 R28 2.06517 -0.00023 -0.00001 0.00000 -0.00001 2.06517 R29 2.59059 0.00010 0.00009 0.00000 0.00009 2.59069 R30 2.04237 -0.00016 -0.00030 0.00000 -0.00030 2.04207 R31 2.77600 -0.00013 -0.00015 0.00000 -0.00015 2.77585 R32 2.69885 0.00077 0.00125 0.00000 0.00125 2.70010 R33 2.65142 -0.00089 -0.00140 0.00000 -0.00140 2.65003 R34 2.65065 -0.00119 -0.00151 0.00000 -0.00151 2.64915 R35 2.61660 0.00019 -0.00023 0.00000 -0.00023 2.61637 R36 2.05003 0.00017 0.00056 0.00000 0.00056 2.05059 R37 2.65051 -0.00088 -0.00098 0.00000 -0.00098 2.64953 R38 2.04950 0.00001 0.00024 0.00000 0.00024 2.04974 R39 2.64847 -0.00066 -0.00100 0.00000 -0.00100 2.64747 R40 2.61831 0.00031 -0.00010 0.00000 -0.00010 2.61821 R41 2.04986 -0.00007 0.00014 0.00000 0.00014 2.05001 R42 2.04879 0.00009 0.00011 0.00000 0.00011 2.04891 R43 2.63698 -0.00044 -0.00047 0.00000 -0.00047 2.63651 R44 2.63798 -0.00003 -0.00030 0.00000 -0.00031 2.63768 R45 2.61895 0.00006 0.00061 0.00000 0.00061 2.61955 R46 2.04638 -0.00004 -0.00006 0.00000 -0.00006 2.04632 R47 2.61881 -0.00016 0.00046 0.00000 0.00046 2.61926 R48 2.62798 0.00020 -0.00014 0.00000 -0.00014 2.62784 R49 2.04890 -0.00009 -0.00004 0.00000 -0.00004 2.04886 R50 2.61776 -0.00026 -0.00049 0.00000 -0.00049 2.61727 R51 2.04912 0.00005 0.00014 0.00000 0.00014 2.04926 A1 1.56603 -0.00048 -0.00135 0.00000 -0.00136 1.56467 A2 1.85010 0.00231 0.00701 0.00000 0.00701 1.85711 A3 1.91390 0.00027 -0.00080 0.00000 -0.00080 1.91310 A4 2.11133 -0.00040 -0.00446 0.00000 -0.00446 2.10688 A5 2.25721 0.00013 0.00507 0.00000 0.00507 2.26228 A6 1.78912 -0.00115 -0.00057 0.00000 -0.00057 1.78855 A7 1.78491 -0.00035 0.00059 0.00000 0.00059 1.78550 A8 1.96004 0.00024 0.00029 0.00000 0.00029 1.96033 A9 2.00874 0.00111 0.00068 0.00000 0.00068 2.00942 A10 2.12218 -0.00054 -0.00001 0.00000 -0.00001 2.12218 A11 2.15223 -0.00057 -0.00067 0.00000 -0.00067 2.15156 A12 1.92810 0.00012 0.00010 0.00000 0.00010 1.92820 A13 2.14516 0.00019 -0.00001 0.00000 -0.00000 2.14515 A14 2.20978 -0.00030 -0.00002 0.00000 -0.00001 2.20976 A15 1.96530 0.00059 -0.00058 0.00000 -0.00058 1.96471 A16 1.89880 -0.00001 0.00472 0.00000 0.00472 1.90352 A17 1.85862 -0.00024 -0.00258 0.00000 -0.00258 1.85605 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0.00184 0.00000 0.00184 2.10002 A56 2.09631 -0.00063 -0.00341 0.00000 -0.00341 2.09291 A57 2.09249 0.00033 0.00103 0.00000 0.00103 2.09352 A58 2.09342 0.00057 0.00217 0.00000 0.00217 2.09559 A59 2.09726 -0.00090 -0.00319 0.00000 -0.00319 2.09407 A60 2.08761 0.00063 0.00246 0.00000 0.00246 2.09006 A61 2.09635 -0.00065 -0.00333 0.00000 -0.00333 2.09302 A62 2.09922 0.00003 0.00087 0.00000 0.00087 2.10009 A63 2.10871 -0.00004 -0.00040 0.00000 -0.00040 2.10831 A64 2.08475 -0.00038 -0.00247 0.00000 -0.00247 2.08228 A65 2.08969 0.00042 0.00288 0.00000 0.00288 2.09257 A66 2.10093 -0.00028 -0.00079 0.00000 -0.00079 2.10015 A67 2.14030 -0.00003 -0.00011 0.00000 -0.00010 2.14020 A68 2.04191 0.00031 0.00083 0.00000 0.00083 2.04275 A69 2.09448 -0.00004 0.00038 0.00000 0.00039 2.09487 A70 2.08823 -0.00017 -0.00202 0.00000 -0.00202 2.08621 A71 2.10047 0.00021 0.00163 0.00000 0.00163 2.10210 A72 2.06882 0.00027 0.00211 0.00000 0.00211 2.07093 A73 2.07664 -0.00013 -0.00027 0.00000 -0.00027 2.07638 A74 2.13773 -0.00014 -0.00184 0.00000 -0.00185 2.13588 A75 2.06179 0.00009 0.00148 0.00000 0.00148 2.06328 A76 2.10240 -0.00025 -0.00304 0.00000 -0.00304 2.09936 A77 2.11899 0.00016 0.00156 0.00000 0.00156 2.12055 A78 2.08250 -0.00000 -0.00033 0.00000 -0.00033 2.08218 A79 2.11844 0.00018 0.00175 0.00000 0.00175 2.12018 A80 2.08224 -0.00018 -0.00142 0.00000 -0.00142 2.08082 A81 2.08208 0.00017 0.00093 0.00000 0.00093 2.08302 A82 2.05316 0.00005 -0.00041 0.00000 -0.00041 2.05274 A83 2.14794 -0.00021 -0.00052 0.00000 -0.00052 2.14742 A84 3.14024 0.00008 -0.00076 0.00000 -0.00076 3.13948 A85 3.14623 -0.00025 -0.00172 0.00000 -0.00172 3.14451 D1 0.00760 -0.00035 -0.00490 0.00000 -0.00490 0.00270 D2 3.11108 0.00003 0.00651 0.00000 0.00652 3.11760 D3 0.00222 0.00029 0.00295 0.00000 0.00295 0.00517 D4 -3.11623 0.00015 0.00424 0.00000 0.00424 -3.11199 D5 1.28548 -0.00016 -0.04523 0.00000 -0.04523 1.24025 D6 -0.82193 0.00070 -0.04545 0.00000 -0.04545 -0.86738 D7 -2.91989 -0.00013 -0.04513 0.00000 -0.04513 -2.96501 D8 0.00227 0.00006 0.00130 0.00000 0.00130 0.00357 D9 3.10617 0.00008 -0.00309 0.00000 -0.00310 3.10307 D10 -0.00412 -0.00001 -0.00107 0.00000 -0.00107 -0.00519 D11 -3.12826 -0.00017 -0.00684 0.00000 -0.00684 -3.13510 D12 -3.10393 -0.00003 0.00413 0.00000 0.00413 -3.09980 D13 0.05512 -0.00019 -0.00163 0.00000 -0.00164 0.05348 D14 -1.56915 -0.00005 -0.01379 0.00000 -0.01379 -1.58294 D15 2.56526 0.00008 -0.01234 0.00000 -0.01234 2.55293 D16 0.52684 -0.00007 -0.01473 0.00000 -0.01473 0.51211 D17 1.52654 -0.00002 -0.01938 0.00000 -0.01938 1.50717 D18 -0.62222 0.00011 -0.01793 0.00000 -0.01793 -0.64015 D19 -2.66065 -0.00004 -0.02032 0.00000 -0.02032 -2.68097 D20 0.00024 -0.00009 -0.00116 0.00000 -0.00116 -0.00093 D21 3.13287 0.00001 -0.00038 0.00000 -0.00038 3.13249 D22 -0.00260 0.00008 0.00055 0.00000 0.00055 -0.00205 D23 -3.13506 -0.00002 -0.00025 0.00000 -0.00025 -3.13531 D24 0.00392 -0.00004 0.00033 0.00000 0.00033 0.00425 D25 3.12726 0.00014 0.00636 0.00000 0.00636 3.13362 D26 -0.01526 0.00031 0.00542 0.00000 0.00542 -0.00985 D27 -3.11828 -0.00007 -0.00605 0.00000 -0.00604 -3.12432 D28 0.01724 -0.00009 -0.00311 0.00000 -0.00310 0.01413 D29 -3.13792 -0.00012 -0.00422 0.00000 -0.00422 3.14104 D30 0.93459 -0.00011 -0.02084 0.00000 -0.02084 0.91375 D31 3.05426 -0.00045 -0.02287 0.00000 -0.02288 3.03139 D32 -1.11690 0.00009 -0.02117 0.00000 -0.02117 -1.13807 D33 3.06455 -0.00000 -0.01769 0.00000 -0.01768 3.04686 D34 -1.09897 -0.00034 -0.01972 0.00000 -0.01972 -1.11868 D35 1.01306 0.00020 -0.01801 0.00000 -0.01801 0.99505 D36 -1.13026 -0.00007 -0.01783 0.00000 -0.01783 -1.14809 D37 0.98941 -0.00040 -0.01986 0.00000 -0.01986 0.96955 D38 3.10144 0.00014 -0.01816 0.00000 -0.01816 3.08328 D39 -1.09299 0.00075 0.04155 0.00000 0.04155 -1.05143 D40 1.04095 0.00076 0.03808 0.00000 0.03807 1.07903 D41 3.10494 0.00026 0.03745 0.00000 0.03745 -3.14079 D42 3.07879 0.00059 0.03949 0.00000 0.03949 3.11828 D43 -1.07045 0.00061 0.03601 0.00000 0.03601 -1.03444 D44 0.99354 0.00011 0.03539 0.00000 0.03539 1.02893 D45 0.97303 0.00070 0.03950 0.00000 0.03950 1.01253 D46 3.10697 0.00072 0.03602 0.00000 0.03602 -3.14019 D47 -1.11223 0.00022 0.03540 0.00000 0.03540 -1.07683 D48 -0.01809 -0.00006 -0.00479 0.00000 -0.00480 -0.02289 D49 3.13284 0.00016 0.00050 0.00000 0.00050 3.13334 D50 2.06094 0.00047 -0.00189 0.00000 -0.00189 2.05905 D51 -1.07131 0.00069 0.00340 0.00000 0.00340 -1.06792 D52 -2.11937 -0.00020 -0.00113 0.00000 -0.00113 -2.12051 D53 1.03156 0.00002 0.00416 0.00000 0.00416 1.03571 D54 1.01766 -0.00045 -0.01022 0.00000 -0.01022 1.00744 D55 3.11287 -0.00049 -0.00940 0.00000 -0.00940 3.10348 D56 -1.08225 -0.00030 -0.00620 0.00000 -0.00620 -1.08845 D57 -1.12824 0.00013 -0.00414 0.00000 -0.00414 -1.13238 D58 0.96698 0.00009 -0.00332 0.00000 -0.00332 0.96366 D59 3.05504 0.00028 -0.00012 0.00000 -0.00012 3.05492 D60 3.09347 0.00005 -0.00712 0.00000 -0.00712 3.08634 D61 -1.09451 0.00001 -0.00630 0.00000 -0.00630 -1.10081 D62 0.99356 0.00019 -0.00310 0.00000 -0.00310 0.99045 D63 2.38382 -0.00032 -0.00841 0.00000 -0.00841 2.37540 D64 -0.79981 0.00011 0.00413 0.00000 0.00413 -0.79568 D65 -1.74578 -0.00005 -0.01307 0.00000 -0.01307 -1.75885 D66 1.35378 0.00038 -0.00052 0.00000 -0.00052 1.35325 D67 0.32268 0.00010 -0.00841 0.00000 -0.00841 0.31427 D68 -2.86095 0.00053 0.00413 0.00000 0.00413 -2.85681 D69 -0.01120 -0.00017 -0.00063 0.00000 -0.00063 -0.01182 D70 -3.13817 -0.00014 0.00059 0.00000 0.00059 -3.13758 D71 3.10482 -0.00001 -0.00197 0.00000 -0.00197 3.10285 D72 -0.02216 0.00002 -0.00075 0.00000 -0.00075 -0.02291 D73 2.86634 0.00007 -0.00149 0.00000 -0.00149 2.86485 D74 -0.27588 0.00006 -0.00270 0.00000 -0.00270 -0.27858 D75 -0.29062 0.00003 -0.00276 0.00000 -0.00276 -0.29338 D76 2.85034 0.00002 -0.00397 0.00000 -0.00397 2.84638 D77 3.13121 -0.00002 -0.00259 0.00000 -0.00259 3.12862 D78 -0.02726 -0.00007 -0.00483 0.00000 -0.00483 -0.03209 D79 -0.00976 -0.00001 -0.00140 0.00000 -0.00140 -0.01116 D80 3.11496 -0.00006 -0.00363 0.00000 -0.00364 3.11132 D81 -3.13450 0.00003 0.00265 0.00000 0.00265 -3.13185 D82 -0.00249 0.00007 0.00390 0.00000 0.00390 0.00141 D83 0.00648 0.00002 0.00147 0.00000 0.00147 0.00795 D84 3.13848 0.00006 0.00272 0.00000 0.00272 3.14121 D85 0.00659 -0.00001 -0.00002 0.00000 -0.00002 0.00657 D86 3.13910 -0.00002 -0.00052 0.00000 -0.00052 3.13858 D87 -3.11836 0.00004 0.00221 0.00000 0.00221 -3.11615 D88 0.01415 0.00003 0.00171 0.00000 0.00171 0.01586 D89 3.13809 0.00003 0.00163 0.00000 0.00163 3.13972 D90 -0.00005 0.00003 0.00141 0.00000 0.00141 0.00135 D91 0.00557 0.00003 0.00210 0.00000 0.00210 0.00767 D92 -3.13257 0.00003 0.00187 0.00000 0.00187 -3.13070 D93 -3.14132 -0.00002 -0.00156 0.00000 -0.00156 3.14031 D94 0.00476 -0.00005 -0.00241 0.00000 -0.00241 0.00236 D95 -0.00317 -0.00002 -0.00134 0.00000 -0.00134 -0.00451 D96 -3.14028 -0.00005 -0.00218 0.00000 -0.00218 3.14072 D97 -0.00010 -0.00000 -0.00011 0.00000 -0.00011 -0.00021 D98 -3.13208 -0.00004 -0.00135 0.00000 -0.00134 -3.13342 D99 3.13700 0.00002 0.00073 0.00000 0.00073 3.13773 D100 0.00502 -0.00002 -0.00050 0.00000 -0.00050 0.00452 D101 -3.12840 0.00006 0.00244 0.00000 0.00244 -3.12596 D102 0.01523 0.00002 -0.00168 0.00000 -0.00168 0.01354 D103 0.00437 -0.00015 -0.00257 0.00000 -0.00257 0.00180 D104 -3.13519 -0.00019 -0.00669 0.00000 -0.00669 3.14130 D105 -0.01117 0.00007 -0.00268 0.00000 -0.00268 -0.01384 D106 3.12848 -0.00006 -0.00318 0.00000 -0.00318 3.12530 D107 3.13947 0.00029 0.00246 0.00000 0.00246 -3.14126 D108 -0.00408 0.00015 0.00196 0.00000 0.00196 -0.00212 D109 3.13924 0.00007 0.00151 0.00000 0.00151 3.14075 D110 -0.00204 0.00005 0.00162 0.00000 0.00162 -0.00042 D111 -0.00439 0.00011 0.00567 0.00000 0.00567 0.00127 D112 3.13751 0.00009 0.00578 0.00000 0.00578 -3.13990 D113 3.14101 0.00005 0.00023 0.00000 0.00023 3.14124 D114 0.00109 -0.00004 -0.00108 0.00000 -0.00108 0.00001 D115 -0.00090 0.00006 0.00012 0.00000 0.00012 -0.00078 D116 -3.14081 -0.00002 -0.00119 0.00000 -0.00119 3.14118 D117 0.00129 -0.00007 -0.00079 0.00000 -0.00079 0.00050 D118 -3.13918 -0.00010 -0.00062 0.00000 -0.00062 -3.13980 D119 3.14119 0.00002 0.00054 0.00000 0.00054 -3.14146 D120 0.00072 -0.00001 0.00071 0.00000 0.00070 0.00143 D121 3.14092 -0.00017 -0.00077 0.00000 -0.00077 3.14016 D122 0.00125 -0.00004 -0.00028 0.00000 -0.00028 0.00098 D123 -0.00177 -0.00014 -0.00093 0.00000 -0.00093 -0.00270 D124 -3.14144 -0.00001 -0.00044 0.00000 -0.00044 3.14131 Item Value Threshold Converged? Maximum Force 0.002388 0.000002 NO RMS Force 0.000448 0.000001 NO Maximum Displacement 0.231833 0.000006 NO RMS Displacement 0.054578 0.000004 NO Predicted change in Energy=-1.655085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967969 7.949714 6.681463 2 9 0 -2.017927 10.796291 2.802170 3 9 0 2.374529 9.401822 -0.047684 4 8 0 1.081824 8.426327 4.460697 5 7 0 1.120462 11.191890 5.094859 6 7 0 2.112453 10.920599 5.967527 7 7 0 2.731629 12.574507 4.556887 8 7 0 -0.485051 7.381359 6.491046 9 7 0 3.760580 4.232778 11.990733 10 6 0 3.052777 11.773951 5.604866 11 6 0 1.507957 12.174684 4.262022 12 6 0 -0.106998 10.431596 5.113869 13 6 0 -0.055984 9.193779 4.177385 14 6 0 -1.351659 8.339182 4.374804 15 6 0 -1.364197 7.119953 3.445921 16 6 0 -1.471068 7.885609 5.803358 17 6 0 -2.187770 7.258167 8.041203 18 6 0 -0.864571 7.026948 7.767086 19 6 0 2.979014 4.710962 11.275528 20 6 0 0.123405 6.440420 8.682296 21 6 0 -0.116377 6.370658 10.062215 22 6 0 0.814037 5.802255 10.915535 23 6 0 2.014990 5.296332 10.398280 24 6 0 2.270322 5.368683 9.022665 25 6 0 1.330286 5.936270 8.177813 26 6 0 0.060275 9.653018 2.729248 27 6 0 1.178773 9.310131 1.969038 28 6 0 1.286780 9.746899 0.657877 29 6 0 0.313181 10.525817 0.052450 30 6 0 -0.807878 10.873980 0.797937 31 6 0 -0.913669 10.436151 2.107645 32 1 0 4.002116 11.824283 6.121139 33 1 0 0.873149 12.565350 3.478910 34 1 0 0.921650 8.005149 5.326318 35 1 0 -2.212933 8.972268 4.143787 36 1 0 -2.739613 7.041776 8.944739 37 1 0 -1.030910 6.779708 10.479118 38 1 0 0.621866 5.754840 11.982000 39 1 0 3.200203 4.977665 8.623601 40 1 0 1.522186 5.986593 7.111884 41 1 0 1.959366 8.703866 2.411432 42 1 0 0.432667 10.849087 -0.975522 43 1 0 -1.602324 11.479956 0.376492 44 1 0 -0.935734 11.085751 4.838154 45 1 0 -0.249877 10.104844 6.145204 46 1 0 -0.480361 6.502787 3.622665 47 1 0 -2.256282 6.514252 3.624096 48 1 0 -1.366684 7.434104 2.399210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904538 0.000000 3 F 8.713915 5.418475 0.000000 4 O 4.643251 4.239799 4.790426 0.000000 5 N 5.453832 3.906713 5.587734 2.837603 0.000000 6 N 5.928452 5.205283 6.209519 3.090975 1.348776 7 N 7.641201 5.366504 5.603171 4.465256 2.190184 8 N 2.554244 5.255404 7.417173 2.769363 4.364304 9 N 9.342234 12.684658 13.174355 9.025687 10.146553 10 C 7.213406 5.875624 6.167522 4.049736 2.081524 11 C 6.613470 4.057462 5.197430 3.777731 1.345234 12 C 4.099054 3.021358 5.818938 2.420958 1.443976 13 C 4.037049 2.882444 4.878717 1.401376 2.493638 14 C 2.843381 2.992403 5.879803 2.436558 3.842890 15 C 3.705309 3.789095 5.602702 2.952863 5.047097 16 C 1.736632 4.216427 7.163952 2.934684 4.260222 17 C 1.713430 6.324132 9.530998 4.987470 5.924485 18 C 2.540542 6.339445 8.786491 4.083984 5.331781 19 C 8.183004 11.567127 12.271295 7.990318 9.146437 20 C 3.979685 7.624618 9.489468 4.762802 6.036580 21 C 4.696220 8.712656 10.844475 6.085923 7.031976 22 C 6.069803 9.939170 11.644062 6.972976 7.938661 23 C 6.759071 10.208568 11.229536 6.776618 7.980229 24 C 6.291473 9.302825 9.927150 5.619009 7.117554 25 C 4.976748 7.982974 8.986618 4.480967 6.096735 26 C 5.262272 2.373038 3.623565 2.355048 3.014670 27 C 6.422861 3.622384 2.346360 2.645539 3.648996 28 C 7.590543 4.076800 1.341675 4.030801 4.669311 29 C 7.832373 3.614994 2.350010 4.942804 5.149878 30 C 6.916155 2.342477 3.606944 4.793516 4.720497 31 C 5.596635 1.353311 4.065406 3.682152 3.692191 32 H 7.994268 6.950773 6.824349 4.778209 3.123636 33 H 6.805484 3.456279 4.969800 4.258986 2.135145 34 H 4.119299 4.775239 5.739464 0.975882 3.201315 35 H 2.838220 2.272669 6.228784 3.354684 4.116161 36 H 2.449268 7.235217 10.610746 6.052023 6.851657 37 H 4.420780 8.720245 11.370402 6.587593 7.286014 38 H 6.767575 10.800649 12.691950 7.994898 8.788789 39 H 7.116974 9.745478 9.769651 5.806080 7.442710 40 H 4.919409 7.364728 7.978075 3.629739 5.596864 41 H 6.563576 4.511072 2.589740 2.246463 3.754304 42 H 8.865670 4.503238 2.593509 5.986957 6.118832 43 H 7.353928 2.554219 4.507098 5.762815 5.455230 44 H 4.166833 2.323825 6.137171 3.359398 2.074874 45 H 3.510011 3.844473 6.762663 2.725511 2.040276 46 H 4.199766 4.633734 5.479622 2.615860 5.168914 47 H 3.451745 4.366719 6.577571 3.936862 5.953641 48 H 4.600832 3.448303 4.884248 3.351033 5.251035 6 7 8 9 10 6 N 0.000000 7 N 2.260243 0.000000 8 N 4.421234 6.407557 0.000000 9 N 9.149988 11.220751 7.627943 0.000000 10 C 1.320584 1.357308 5.709326 9.907047 0.000000 11 C 2.201566 1.320673 5.649477 11.308455 2.085734 12 C 2.427719 3.600014 3.368009 10.033682 3.468021 13 C 3.299793 4.398197 2.970184 10.011299 4.284785 14 C 4.604406 5.885948 2.479297 10.049872 5.719244 15 C 5.735023 6.911020 3.180254 10.373665 6.769815 16 C 4.698908 6.418888 1.303615 8.888022 5.968566 17 C 6.017097 8.037688 2.305952 7.754652 7.334260 18 C 5.221264 7.349384 1.377651 6.858470 6.523408 19 C 8.214949 10.345853 6.482441 1.162336 9.058016 20 C 5.603417 7.838933 2.461130 5.389664 6.818970 21 C 6.514301 8.769694 3.729704 4.829131 7.688113 22 C 7.236443 9.485408 4.874147 3.507339 8.299175 23 C 7.160548 9.359876 5.085668 2.591165 8.124861 24 C 6.338971 8.489987 4.248769 3.510068 7.302126 25 C 5.508238 7.690323 2.868609 4.831829 6.607991 26 C 4.037901 4.360218 4.428198 11.351051 4.660751 27 C 4.410588 4.445726 5.190089 11.527342 4.775097 28 C 5.500154 5.028443 6.539191 12.843630 5.630309 29 C 6.195270 5.507811 7.209737 13.928729 6.316054 30 C 5.937606 5.435955 6.686861 13.793297 6.230663 31 C 4.928569 4.884624 5.360006 12.570038 5.454627 32 H 2.100254 2.150316 6.325431 9.599032 1.081811 33 H 3.230216 2.148504 6.147473 12.256432 3.145915 34 H 3.213878 4.974644 1.929900 8.167297 4.338567 35 H 5.082419 6.131515 3.320570 10.941672 6.141000 36 H 6.888512 8.933020 3.349474 7.708506 8.191460 37 H 6.883470 9.099957 4.069971 5.632957 8.085623 38 H 8.067266 10.300061 5.832787 3.488305 9.099827 39 H 6.599726 8.629585 4.889441 3.493774 7.438010 40 H 5.099252 7.168778 2.521867 5.647074 6.173113 41 H 4.193227 4.492353 4.936340 10.723712 4.562783 42 H 7.143720 6.234570 8.283537 14.932325 7.142959 43 H 6.735884 6.120204 7.445439 14.702821 7.006589 44 H 3.254873 3.968004 4.081383 10.962572 4.119428 45 H 2.505520 4.184659 2.755409 9.205169 3.739707 46 H 5.633660 6.932203 2.999920 9.652103 6.648109 47 H 6.632753 7.904180 3.479732 10.555016 7.731364 48 H 6.082181 6.919212 4.186069 11.337311 6.974391 11 12 13 14 15 11 C 0.000000 12 C 2.524298 0.000000 13 C 3.367324 1.552996 0.000000 14 C 4.785520 2.544326 1.564636 0.000000 15 C 5.870741 3.915300 2.558752 1.532807 0.000000 16 C 5.444858 2.969534 2.521421 1.503580 2.480959 17 C 7.218916 4.792656 4.818734 3.912820 4.670545 18 C 6.664349 4.382363 4.270237 3.669713 4.350947 19 C 10.347001 8.956292 8.926953 8.918447 9.271971 20 C 7.371404 5.358754 5.282745 4.933113 5.485831 21 C 8.364654 6.401363 6.527242 6.143912 6.774499 22 C 9.238973 7.479200 7.593553 7.342166 7.891525 23 C 9.231602 7.668036 7.627487 7.541587 7.942278 24 C 8.340658 6.823740 6.596954 6.598881 6.883076 25 C 7.367686 5.626855 5.341960 5.237337 5.572445 26 C 3.286941 2.514076 1.523652 2.535267 2.993185 27 C 3.683994 3.577828 2.532776 3.624022 3.666709 28 C 4.351198 4.718823 3.807347 4.770594 4.658510 29 C 4.676190 5.079704 4.350367 5.122090 5.092068 30 C 4.365181 4.394793 3.848258 4.417564 4.627530 31 C 3.678058 3.112575 2.561822 3.119154 3.604321 32 H 3.130483 4.454098 5.212092 6.622577 7.621340 33 H 1.081141 2.861238 3.566320 4.859309 5.887202 34 H 4.342984 2.644031 1.920588 2.486944 3.089427 35 H 4.910649 2.739646 2.168554 1.093599 2.153704 36 H 8.143490 5.753008 5.878830 4.949140 5.668763 37 H 8.614168 6.555593 6.818362 6.308525 7.049305 38 H 10.079564 8.341134 8.555571 8.273032 8.869758 39 H 8.583947 7.280190 6.938819 7.076124 7.227137 40 H 6.812811 5.138517 4.624710 4.613596 4.801561 41 H 3.959171 3.815505 2.724011 3.866615 3.824267 42 H 5.508660 6.127497 5.434269 6.173284 6.056758 43 H 5.025320 5.077184 4.697293 5.090559 5.337390 44 H 2.736664 1.091210 2.188638 2.816262 4.224861 45 H 3.304633 1.091253 2.177142 2.732362 4.175812 46 H 6.044221 4.218842 2.780152 2.167307 1.092381 47 H 6.827660 4.710035 3.511026 2.170777 1.092903 48 H 5.848652 4.235698 2.824233 2.173099 1.092841 16 17 18 19 20 16 C 0.000000 17 C 2.432138 0.000000 18 C 2.227413 1.370932 0.000000 19 C 7.734744 6.606418 5.696148 0.000000 20 C 3.594329 2.534016 1.468918 4.227337 0.000000 21 C 4.718912 3.027016 2.501625 3.715934 1.402334 22 C 5.974649 4.403670 3.772311 2.451049 2.423135 23 C 6.322204 5.202672 4.267328 1.428833 2.798506 24 C 5.540474 4.940445 3.762164 2.451577 2.423576 25 C 4.157589 3.760690 2.485091 3.716923 1.401867 26 C 3.862499 6.245469 5.755988 10.294749 6.764876 27 C 4.873697 7.239845 6.557861 10.535842 7.376779 28 C 6.127487 8.531107 7.909949 11.872608 8.756571 29 C 6.574738 8.986238 8.552473 12.918075 9.549907 30 C 5.867233 8.212375 7.960647 12.731977 9.093231 31 C 4.524848 6.850549 6.607144 11.488291 7.763210 32 H 6.750547 7.927846 7.029097 8.843856 7.112658 33 H 5.726987 7.638712 7.216787 11.265581 8.071685 34 H 2.442736 4.194887 3.178807 7.104753 3.787897 35 H 2.117868 4.257772 4.327891 9.796773 5.697964 36 H 3.491351 1.080617 2.214242 6.600603 2.937240 37 H 4.824882 2.740561 2.728353 4.581863 2.162436 38 H 6.862665 5.067931 4.646854 2.673000 3.406836 39 H 6.183097 5.879636 4.632016 2.674466 3.407313 40 H 3.778633 4.030422 2.684816 4.591896 2.151450 41 H 4.893116 7.140245 6.282492 9.775232 6.915032 42 H 7.639347 10.052996 9.629371 13.937313 10.620991 43 H 6.510563 8.770066 8.659933 13.623396 9.867191 44 H 3.385131 5.145631 5.005756 9.869294 6.121953 45 H 2.556007 3.931133 3.532958 8.114180 4.472603 46 H 2.765704 4.796803 4.195068 8.587446 5.095909 47 H 2.691907 4.479837 4.400464 9.444818 5.590505 48 H 3.435545 5.704140 5.406661 10.251322 6.533371 21 22 23 24 25 21 C 0.000000 22 C 1.384524 0.000000 23 C 2.410362 1.402070 0.000000 24 C 2.789435 2.427284 1.400980 0.000000 25 C 2.415057 2.789192 2.410148 1.385495 0.000000 26 C 8.036013 9.078096 9.034139 7.927606 6.716696 27 C 8.707321 9.616550 9.373471 8.153536 7.067870 28 C 10.090066 11.000148 10.733745 9.492408 8.430435 29 C 10.846440 11.856201 11.716649 10.530488 9.387224 30 C 10.323998 11.433232 11.456235 10.364833 9.133198 31 C 8.968785 10.101331 10.184764 9.145192 7.882335 32 H 7.888986 8.331560 8.053369 7.286476 6.785078 33 H 9.093584 10.052180 10.100500 9.191154 8.138388 34 H 5.116423 6.008633 5.853023 4.736333 3.546586 35 H 6.796448 8.066480 8.396816 7.542469 6.168067 36 H 2.929252 4.248397 5.269308 5.282495 4.286537 37 H 1.085126 2.133003 3.388871 3.874322 3.403327 38 H 2.147046 1.084677 2.158516 3.409426 3.873836 39 H 3.874241 3.409794 2.157721 1.084816 2.148078 40 H 3.396594 3.873399 3.394070 2.143036 1.084234 41 H 8.263598 9.058195 8.683554 7.411379 6.427012 42 H 11.924321 12.923359 12.755399 11.548834 10.427130 43 H 11.051073 12.212556 12.319026 11.273924 10.009659 44 H 7.084791 8.240849 8.552143 7.776490 6.542578 45 H 5.413404 6.511547 6.807354 6.087890 4.899533 46 H 6.451182 7.439904 7.320606 6.165424 4.934447 47 H 6.785955 7.943481 8.100411 7.137718 5.825279 48 H 7.836825 8.941267 8.943763 7.833513 6.550527 26 27 28 29 30 26 C 0.000000 27 C 1.395181 0.000000 28 C 2.409088 1.386209 0.000000 29 C 2.826834 2.429084 1.386055 0.000000 30 C 2.444258 2.786375 2.382755 1.390591 0.000000 31 C 1.395798 2.380220 2.723760 2.395209 1.384998 32 H 5.635373 5.615352 6.444828 7.219643 7.237099 33 H 3.115194 3.601329 4.009112 4.026647 3.588063 34 H 3.194090 3.611152 4.996134 5.876877 5.632734 35 H 2.762574 4.043186 4.999961 5.053099 4.096999 36 H 7.300019 8.316224 9.602167 10.026509 9.208027 37 H 8.337090 9.149164 10.518207 11.160435 10.513708 38 H 10.056072 10.640002 12.025572 12.851913 12.382771 39 H 8.152391 8.193879 9.479427 10.610444 10.586419 40 H 5.898080 6.132919 7.473254 8.479496 8.317552 41 H 2.146729 1.082864 2.148312 3.405029 3.869161 42 H 3.910829 3.405216 2.147632 1.084208 2.164424 43 H 3.411363 3.870252 3.380767 2.164382 1.084420 44 H 2.737196 3.981933 4.920041 4.977578 4.047783 45 H 3.459638 4.484749 5.709658 6.133181 5.431040 46 H 3.318800 3.656280 4.736772 5.436995 5.214756 47 H 4.002380 4.728187 5.639304 5.954112 5.393726 48 H 2.658706 3.191218 3.927102 4.229412 3.835243 31 32 33 34 35 31 C 0.000000 32 H 6.496152 0.000000 33 H 3.099447 4.161849 0.000000 34 H 4.431481 4.970593 4.920437 0.000000 35 H 2.824343 7.118338 4.782907 3.487020 0.000000 36 H 7.848675 8.734758 8.569550 5.236975 5.201281 37 H 9.135911 8.352907 9.279116 5.644957 6.807416 38 H 11.035190 9.089219 10.897188 7.032202 8.934512 39 H 9.443341 7.333591 9.458117 5.022901 8.082550 40 H 7.125613 6.419521 7.543194 2.761061 5.628051 41 H 3.368594 5.260396 4.150956 3.172006 4.525613 42 H 3.389551 8.003411 4.793908 6.931110 6.060444 43 H 2.135572 8.033012 4.114735 6.553282 4.566603 44 H 2.806804 5.154982 2.703481 3.630191 2.565189 45 H 4.105151 4.586556 3.797947 2.540033 3.023571 46 H 4.237262 7.392787 6.213479 2.669299 3.061324 47 H 4.414015 8.578998 6.813971 3.901229 2.512728 48 H 3.050003 7.870860 5.701954 3.759059 2.475002 36 37 38 39 40 36 H 0.000000 37 H 2.311421 0.000000 38 H 4.709639 2.457779 0.000000 39 H 6.296435 4.959094 4.304725 0.000000 40 H 4.757698 4.299487 4.958055 2.473655 0.000000 41 H 8.217484 8.816557 10.103535 7.349510 5.446921 42 H 11.089209 12.243802 13.924242 11.587753 9.499318 43 H 9.716261 11.157146 13.130567 11.548111 9.236076 44 H 6.039185 7.097291 9.048716 8.291218 6.100215 45 H 4.839273 5.518093 7.331483 6.658338 4.586356 46 H 5.806823 6.884093 8.464798 6.393897 4.056020 47 H 5.368531 6.968739 8.872147 7.558398 5.169130 48 H 6.699462 8.113315 9.929960 8.101456 5.714031 41 42 43 44 45 41 H 0.000000 42 H 4.290017 0.000000 43 H 4.953110 2.523317 0.000000 44 H 4.465866 5.977237 4.528374 0.000000 45 H 4.559007 7.191975 6.082605 1.772275 0.000000 46 H 3.502014 6.392751 6.047202 4.763228 4.403537 47 H 4.902719 6.868605 5.969323 4.910844 4.824313 48 H 3.560204 5.127240 4.529441 4.412334 4.734192 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774756 1.771400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310084 0.0724813 0.0654770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7133142592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.001115 0.003954 -0.003084 Rot= 1.000000 -0.000034 -0.000061 -0.000175 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1404 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1282 221. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74761614 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000212243 0.000181915 -0.000046632 2 9 0.000144687 0.000188365 0.000029498 3 9 0.000210376 -0.000075493 -0.000123415 4 8 0.000225133 0.000387602 0.000194983 5 7 0.000674185 -0.000008761 0.000288361 6 7 -0.000069593 -0.000372522 0.000153543 7 7 0.000172257 0.000195831 -0.000136385 8 7 0.000296134 0.000198329 -0.000017663 9 7 -0.000006685 0.000093582 -0.000100558 10 6 -0.000594566 0.000122624 -0.000330510 11 6 -0.000211691 -0.000045996 0.000236180 12 6 0.000056976 -0.000240532 -0.000281675 13 6 -0.000472141 0.000058858 -0.000114501 14 6 0.000328383 0.000139795 0.000152461 15 6 0.000026791 -0.000035960 0.000076604 16 6 -0.000641374 -0.000069637 -0.000063901 17 6 0.000007413 -0.000096481 -0.000134474 18 6 0.000186326 -0.000007856 -0.000014657 19 6 0.000045804 -0.000194823 0.000233665 20 6 0.000141012 -0.000039475 -0.000033826 21 6 0.000020949 -0.000010504 -0.000219627 22 6 0.000212621 -0.000081805 -0.000070594 23 6 -0.000074520 0.000101702 -0.000064814 24 6 -0.000025901 -0.000015770 0.000184155 25 6 -0.000289811 0.000136431 0.000042229 26 6 -0.000093864 -0.000241236 -0.000128357 27 6 0.000065871 0.000049517 0.000092679 28 6 -0.000424403 0.000194785 0.000245905 29 6 0.000248663 -0.000116356 -0.000151144 30 6 -0.000034549 -0.000038999 0.000119359 31 6 -0.000109525 0.000139024 0.000018320 32 1 -0.000047176 -0.000019438 -0.000021349 33 1 0.000070519 0.000033280 -0.000074011 34 1 -0.000101501 -0.000518105 0.000124903 35 1 0.000050304 0.000013991 0.000005701 36 1 -0.000034842 0.000022145 -0.000056350 37 1 -0.000013996 0.000002616 -0.000020291 38 1 0.000040940 -0.000014209 -0.000019016 39 1 -0.000030491 0.000013541 0.000045833 40 1 -0.000013149 0.000021100 -0.000018865 41 1 0.000004984 -0.000005067 -0.000025151 42 1 -0.000034505 0.000011263 0.000035995 43 1 0.000000491 0.000001605 -0.000011668 44 1 -0.000029957 0.000155812 -0.000187795 45 1 -0.000062845 -0.000065231 0.000122620 46 1 0.000008260 -0.000040280 -0.000014253 47 1 -0.000030170 -0.000067207 0.000020971 48 1 -0.000004065 -0.000041972 0.000057514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674185 RMS 0.000173030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668322 RMS 0.000142130 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= -1.56D-04 DEPred=-1.66D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.2426D-01 4.8379D-01 Trust test= 9.43D-01 RLast= 1.61D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00514 0.00702 0.00852 Eigenvalues --- 0.01114 0.01177 0.01293 0.01496 0.01651 Eigenvalues --- 0.01704 0.01720 0.01760 0.01802 0.01929 Eigenvalues --- 0.02014 0.02080 0.02087 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02189 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02355 0.02480 Eigenvalues --- 0.02493 0.02532 0.02561 0.04207 0.04509 Eigenvalues --- 0.04926 0.05389 0.05458 0.05598 0.05628 Eigenvalues --- 0.05902 0.06701 0.07241 0.09577 0.12690 Eigenvalues --- 0.15655 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16038 0.16408 0.16579 Eigenvalues --- 0.17510 0.18755 0.20074 0.21902 0.22029 Eigenvalues --- 0.22344 0.22814 0.23182 0.23511 0.23709 Eigenvalues --- 0.23758 0.24261 0.24625 0.24864 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25112 Eigenvalues --- 0.26044 0.26347 0.27438 0.29174 0.29535 Eigenvalues --- 0.30695 0.30867 0.33457 0.34206 0.34432 Eigenvalues --- 0.34490 0.34561 0.34612 0.34655 0.35335 Eigenvalues --- 0.35411 0.35419 0.35454 0.35475 0.35501 Eigenvalues --- 0.35594 0.35698 0.35833 0.35853 0.35955 Eigenvalues --- 0.36516 0.39321 0.41077 0.41730 0.42452 Eigenvalues --- 0.42959 0.43094 0.45064 0.45513 0.45921 Eigenvalues --- 0.46743 0.46779 0.47006 0.47058 0.47639 Eigenvalues --- 0.47819 0.48133 0.48214 0.49296 0.52220 Eigenvalues --- 0.52235 0.53971 0.54424 0.56948 0.59357 Eigenvalues --- 0.62650 0.63801 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.02115749D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63085 -0.46719 -0.22602 -0.67594 Iteration 1 RMS(Cart)= 0.01942855 RMS(Int)= 0.00010211 Iteration 2 RMS(Cart)= 0.00016096 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28176 -0.00033 -0.00015 -0.00244 -0.00258 3.27917 R2 3.23791 0.00003 -0.00021 0.00010 -0.00011 3.23780 R3 2.55739 -0.00005 -0.00025 -0.00057 -0.00083 2.55656 R4 2.53540 0.00025 0.00049 0.00152 0.00201 2.53741 R5 2.64822 0.00024 0.00045 0.00132 0.00177 2.64999 R6 1.84415 0.00035 0.00024 0.00244 0.00267 1.84682 R7 2.54882 -0.00032 0.00023 -0.00126 -0.00102 2.54779 R8 2.54212 -0.00004 -0.00045 -0.00041 -0.00086 2.54127 R9 2.72872 -0.00006 0.00051 0.00076 0.00126 2.72998 R10 2.49554 0.00003 0.00005 0.00008 0.00013 2.49567 R11 2.56494 -0.00006 0.00007 0.00002 0.00008 2.56502 R12 2.49571 -0.00020 0.00062 -0.00028 0.00034 2.49605 R13 2.46348 0.00008 0.00011 0.00087 0.00098 2.46446 R14 2.60338 -0.00019 0.00009 -0.00013 -0.00004 2.60334 R15 2.19650 -0.00010 0.00010 0.00003 0.00013 2.19663 R16 2.04433 -0.00005 0.00010 -0.00031 -0.00021 2.04412 R17 2.04306 0.00002 -0.00004 -0.00006 -0.00009 2.04297 R18 2.93474 -0.00034 -0.00003 -0.00118 -0.00121 2.93353 R19 2.06209 0.00016 -0.00016 0.00029 0.00013 2.06222 R20 2.06217 0.00014 -0.00009 0.00005 -0.00003 2.06214 R21 2.95673 -0.00047 -0.00026 -0.00088 -0.00114 2.95560 R22 2.87929 -0.00007 0.00018 -0.00155 -0.00137 2.87791 R23 2.89659 0.00006 0.00000 0.00022 0.00022 2.89681 R24 2.84135 -0.00043 -0.00004 -0.00022 -0.00026 2.84110 R25 2.06660 -0.00003 -0.00013 -0.00010 -0.00023 2.06637 R26 2.06430 0.00003 0.00005 0.00007 0.00012 2.06442 R27 2.06529 0.00007 -0.00008 0.00024 0.00016 2.06545 R28 2.06517 -0.00007 0.00001 -0.00019 -0.00018 2.06499 R29 2.59069 0.00010 0.00004 -0.00005 -0.00001 2.59068 R30 2.04207 -0.00003 0.00006 -0.00014 -0.00008 2.04199 R31 2.77585 -0.00003 -0.00003 0.00012 0.00009 2.77595 R32 2.70010 0.00015 -0.00019 0.00030 0.00011 2.70021 R33 2.65003 -0.00016 0.00020 -0.00030 -0.00010 2.64993 R34 2.64915 -0.00028 0.00024 -0.00059 -0.00035 2.64880 R35 2.61637 0.00012 -0.00002 0.00045 0.00042 2.61680 R36 2.05059 0.00001 -0.00006 -0.00009 -0.00015 2.05044 R37 2.64953 -0.00023 0.00020 -0.00066 -0.00046 2.64907 R38 2.04974 -0.00003 -0.00001 -0.00017 -0.00019 2.04956 R39 2.64747 -0.00013 0.00016 -0.00030 -0.00013 2.64734 R40 2.61821 0.00015 -0.00004 0.00053 0.00049 2.61870 R41 2.05001 -0.00005 0.00001 -0.00025 -0.00024 2.04976 R42 2.04891 0.00002 -0.00000 0.00001 0.00001 2.04891 R43 2.63651 -0.00010 0.00012 -0.00042 -0.00030 2.63621 R44 2.63768 0.00008 0.00002 0.00021 0.00023 2.63791 R45 2.61955 -0.00009 -0.00002 -0.00047 -0.00050 2.61906 R46 2.04632 -0.00000 -0.00001 0.00011 0.00009 2.04641 R47 2.61926 -0.00015 -0.00002 -0.00045 -0.00048 2.61879 R48 2.62784 0.00010 -0.00002 0.00039 0.00037 2.62820 R49 2.04886 -0.00003 0.00002 -0.00014 -0.00012 2.04874 R50 2.61727 -0.00003 0.00005 0.00006 0.00011 2.61738 R51 2.04926 0.00000 -0.00002 -0.00001 -0.00002 2.04923 A1 1.56467 -0.00016 0.00006 -0.00011 -0.00004 1.56463 A2 1.85711 0.00024 -0.00074 -0.00149 -0.00223 1.85488 A3 1.91310 0.00029 -0.00023 0.00263 0.00240 1.91549 A4 2.10688 0.00015 0.00062 0.00078 0.00140 2.10827 A5 2.26228 -0.00044 -0.00038 -0.00323 -0.00362 2.25866 A6 1.78855 -0.00046 0.00070 -0.00440 -0.00370 1.78485 A7 1.78550 -0.00033 0.00045 -0.00350 -0.00305 1.78245 A8 1.96033 -0.00008 -0.00029 0.00062 0.00034 1.96067 A9 2.00942 0.00045 -0.00080 0.00476 0.00396 2.01338 A10 2.12218 -0.00024 0.00039 -0.00263 -0.00224 2.11994 A11 2.15156 -0.00021 0.00041 -0.00212 -0.00171 2.14985 A12 1.92820 0.00004 -0.00011 0.00051 0.00039 1.92859 A13 2.14515 0.00007 -0.00012 0.00092 0.00079 2.14595 A14 2.20976 -0.00012 0.00026 -0.00145 -0.00121 2.20856 A15 1.96471 0.00024 -0.00028 0.00216 0.00188 1.96660 A16 1.90352 -0.00016 -0.00035 -0.00252 -0.00287 1.90065 A17 1.85605 -0.00001 0.00057 -0.00019 0.00039 1.85643 A18 1.92879 -0.00004 0.00022 0.00099 0.00121 1.93000 A19 1.91298 -0.00012 0.00009 -0.00136 -0.00127 1.91171 A20 1.89532 0.00008 -0.00026 0.00084 0.00059 1.89591 A21 1.91905 0.00012 -0.00025 -0.00132 -0.00158 1.91747 A22 1.92594 -0.00019 -0.00059 0.00154 0.00093 1.92687 A23 1.87052 0.00001 0.00061 -0.00057 0.00004 1.87056 A24 1.90928 -0.00017 -0.00034 -0.00063 -0.00097 1.90831 A25 1.91283 -0.00012 0.00007 0.00087 0.00095 1.91377 A26 1.92595 0.00035 0.00053 0.00011 0.00064 1.92659 A27 1.94418 0.00033 0.00011 0.00127 0.00137 1.94555 A28 1.92881 -0.00052 -0.00085 -0.00067 -0.00153 1.92728 A29 1.88529 0.00007 0.00042 -0.00015 0.00027 1.88556 A30 1.91258 0.00002 0.00009 -0.00109 -0.00102 1.91156 A31 1.90288 -0.00008 0.00003 0.00012 0.00015 1.90303 A32 1.88893 0.00017 0.00025 0.00053 0.00078 1.88971 A33 1.92274 0.00003 0.00032 0.00074 0.00105 1.92379 A34 1.92700 0.00001 -0.00034 -0.00007 -0.00040 1.92659 A35 1.93027 0.00003 0.00009 -0.00014 -0.00006 1.93022 A36 1.89751 -0.00004 -0.00011 -0.00047 -0.00057 1.89693 A37 1.89570 -0.00003 0.00019 0.00010 0.00028 1.89598 A38 1.88978 -0.00001 -0.00014 -0.00018 -0.00032 1.88946 A39 1.98177 0.00023 0.00015 0.00011 0.00024 1.98201 A40 2.13853 0.00044 0.00039 0.00254 0.00292 2.14145 A41 2.16255 -0.00067 -0.00046 -0.00267 -0.00315 2.15941 A42 1.92718 0.00013 -0.00008 0.00085 0.00076 1.92794 A43 2.10810 -0.00012 -0.00015 -0.00115 -0.00130 2.10680 A44 2.24760 0.00000 0.00024 0.00039 0.00063 2.24823 A45 1.99074 -0.00012 0.00018 -0.00150 -0.00133 1.98941 A46 2.08809 0.00000 -0.00006 0.00090 0.00084 2.08893 A47 2.20425 0.00012 -0.00011 0.00060 0.00049 2.20474 A48 2.11525 0.00004 -0.00015 -0.00031 -0.00046 2.11479 A49 2.09257 0.00003 -0.00003 0.00069 0.00066 2.09323 A50 2.07536 -0.00006 0.00019 -0.00038 -0.00019 2.07517 A51 2.10830 0.00005 -0.00010 0.00029 0.00019 2.10849 A52 2.09834 -0.00005 0.00022 -0.00016 0.00006 2.09840 A53 2.07639 -0.00000 -0.00011 -0.00013 -0.00024 2.07615 A54 2.09022 0.00004 -0.00020 0.00000 -0.00020 2.09002 A55 2.10002 0.00002 -0.00023 -0.00006 -0.00029 2.09973 A56 2.09291 -0.00006 0.00043 0.00006 0.00049 2.09339 A57 2.09352 0.00004 -0.00016 0.00012 -0.00003 2.09348 A58 2.09559 0.00008 -0.00027 0.00003 -0.00024 2.09536 A59 2.09407 -0.00012 0.00042 -0.00016 0.00027 2.09434 A60 2.09006 0.00008 -0.00032 0.00006 -0.00025 2.08981 A61 2.09302 -0.00007 0.00042 0.00003 0.00045 2.09347 A62 2.10009 -0.00001 -0.00011 -0.00009 -0.00019 2.09990 A63 2.10831 0.00001 0.00002 0.00018 0.00020 2.10851 A64 2.08228 -0.00003 0.00026 0.00038 0.00064 2.08292 A65 2.09257 0.00002 -0.00028 -0.00056 -0.00084 2.09173 A66 2.10015 -0.00015 0.00027 -0.00099 -0.00074 2.09941 A67 2.14020 0.00011 -0.00006 0.00050 0.00042 2.14062 A68 2.04275 0.00004 -0.00017 0.00045 0.00027 2.04302 A69 2.09487 -0.00003 0.00001 -0.00049 -0.00048 2.09439 A70 2.08621 0.00004 0.00021 0.00063 0.00084 2.08705 A71 2.10210 -0.00001 -0.00020 -0.00014 -0.00036 2.10175 A72 2.07093 -0.00007 -0.00019 -0.00077 -0.00096 2.06997 A73 2.07638 -0.00003 0.00004 -0.00008 -0.00004 2.07633 A74 2.13588 0.00010 0.00015 0.00085 0.00100 2.13688 A75 2.06328 -0.00006 -0.00014 -0.00058 -0.00071 2.06256 A76 2.09936 0.00007 0.00029 0.00106 0.00134 2.10070 A77 2.12055 -0.00001 -0.00015 -0.00048 -0.00063 2.11993 A78 2.08218 0.00003 0.00002 0.00022 0.00024 2.08242 A79 2.12018 -0.00002 -0.00018 -0.00050 -0.00068 2.11950 A80 2.08082 -0.00000 0.00015 0.00029 0.00044 2.08126 A81 2.08302 0.00006 -0.00014 0.00003 -0.00012 2.08290 A82 2.05274 0.00001 0.00002 0.00041 0.00043 2.05317 A83 2.14742 -0.00008 0.00013 -0.00045 -0.00032 2.14710 A84 3.13948 0.00012 0.00047 0.00416 0.00463 3.14411 A85 3.14451 -0.00012 -0.00059 -0.00236 -0.00295 3.14157 D1 0.00270 -0.00012 -0.00021 -0.00338 -0.00358 -0.00088 D2 3.11760 -0.00004 0.00064 -0.00386 -0.00324 3.11436 D3 0.00517 0.00011 0.00014 0.00386 0.00399 0.00917 D4 -3.11199 0.00003 -0.00023 0.00032 0.00010 -3.11188 D5 1.24025 0.00017 0.00443 0.02225 0.02668 1.26693 D6 -0.86738 0.00043 0.00540 0.02290 0.02831 -0.83908 D7 -2.96501 0.00010 0.00474 0.02223 0.02696 -2.93805 D8 0.00357 0.00003 -0.00008 0.00039 0.00030 0.00388 D9 3.10307 0.00004 -0.00001 0.00424 0.00427 3.10734 D10 -0.00519 -0.00001 0.00023 -0.00052 -0.00029 -0.00549 D11 -3.13510 -0.00002 0.00058 0.00108 0.00165 -3.13344 D12 -3.09980 -0.00005 0.00007 -0.00497 -0.00488 -3.10468 D13 0.05348 -0.00006 0.00042 -0.00337 -0.00293 0.05055 D14 -1.58294 0.00004 0.00082 0.00834 0.00916 -1.57378 D15 2.55293 0.00004 0.00098 0.00741 0.00839 2.56132 D16 0.51211 0.00004 0.00114 0.00780 0.00894 0.52105 D17 1.50717 0.00008 0.00095 0.01324 0.01419 1.52135 D18 -0.64015 0.00008 0.00111 0.01231 0.01342 -0.62673 D19 -2.68097 0.00008 0.00127 0.01270 0.01397 -2.66700 D20 -0.00093 -0.00004 -0.00009 -0.00016 -0.00024 -0.00116 D21 3.13249 0.00001 0.00000 0.00048 0.00048 3.13297 D22 -0.00205 0.00003 0.00022 -0.00013 0.00008 -0.00197 D23 -3.13531 -0.00001 0.00013 -0.00078 -0.00065 -3.13596 D24 0.00425 -0.00001 -0.00025 0.00037 0.00012 0.00437 D25 3.13362 0.00000 -0.00062 -0.00128 -0.00190 3.13172 D26 -0.00985 0.00010 0.00022 0.00190 0.00212 -0.00773 D27 -3.12432 -0.00001 -0.00062 0.00230 0.00166 -3.12266 D28 0.01413 -0.00002 -0.00011 0.00117 0.00106 0.01519 D29 3.14104 -0.00002 0.00010 0.00106 0.00116 -3.14098 D30 0.91375 0.00013 0.00530 -0.01059 -0.00530 0.90845 D31 3.03139 -0.00014 0.00417 -0.00993 -0.00575 3.02563 D32 -1.13807 0.00012 0.00466 -0.00964 -0.00498 -1.14304 D33 3.04686 0.00007 0.00481 -0.01161 -0.00679 3.04007 D34 -1.11868 -0.00020 0.00369 -0.01094 -0.00725 -1.12594 D35 0.99505 0.00005 0.00418 -0.01065 -0.00647 0.98857 D36 -1.14809 0.00006 0.00470 -0.01081 -0.00612 -1.15420 D37 0.96955 -0.00020 0.00357 -0.01015 -0.00658 0.96297 D38 3.08328 0.00005 0.00406 -0.00986 -0.00580 3.07748 D39 -1.05143 0.00005 -0.00206 0.00311 0.00105 -1.05039 D40 1.07903 -0.00005 -0.00250 0.00212 -0.00037 1.07865 D41 -3.14079 -0.00010 -0.00242 0.00229 -0.00014 -3.14093 D42 3.11828 0.00013 -0.00114 0.00418 0.00304 3.12132 D43 -1.03444 0.00003 -0.00158 0.00319 0.00162 -1.03282 D44 1.02893 -0.00002 -0.00151 0.00336 0.00185 1.03078 D45 1.01253 0.00017 -0.00135 0.00343 0.00208 1.01461 D46 -3.14019 0.00007 -0.00179 0.00245 0.00066 -3.13953 D47 -1.07683 0.00002 -0.00172 0.00261 0.00090 -1.07593 D48 -0.02289 0.00006 0.00217 0.01590 0.01807 -0.00481 D49 3.13334 0.00017 0.00191 0.01978 0.02169 -3.12816 D50 2.05905 0.00015 0.00226 0.01447 0.01673 2.07578 D51 -1.06792 0.00026 0.00200 0.01835 0.02035 -1.04757 D52 -2.12051 0.00008 0.00223 0.01432 0.01655 -2.10396 D53 1.03571 0.00019 0.00197 0.01820 0.02016 1.05588 D54 1.00744 -0.00022 0.00018 -0.00091 -0.00073 1.00671 D55 3.10348 -0.00024 0.00004 -0.00106 -0.00102 3.10245 D56 -1.08845 -0.00023 -0.00030 -0.00142 -0.00173 -1.09017 D57 -1.13238 0.00020 0.00114 -0.00016 0.00099 -1.13139 D58 0.96366 0.00018 0.00100 -0.00031 0.00069 0.96435 D59 3.05492 0.00019 0.00066 -0.00067 -0.00001 3.05491 D60 3.08634 0.00003 0.00078 -0.00023 0.00055 3.08689 D61 -1.10081 0.00001 0.00064 -0.00038 0.00025 -1.10055 D62 0.99045 0.00002 0.00030 -0.00074 -0.00045 0.99001 D63 2.37540 -0.00008 0.00207 0.00428 0.00635 2.38176 D64 -0.79568 0.00004 0.00300 0.00380 0.00680 -0.78888 D65 -1.75885 0.00001 0.00168 0.00470 0.00637 -1.75248 D66 1.35325 0.00013 0.00261 0.00421 0.00682 1.36007 D67 0.31427 0.00003 0.00190 0.00453 0.00643 0.32070 D68 -2.85681 0.00015 0.00283 0.00405 0.00688 -2.84994 D69 -0.01182 -0.00007 -0.00005 -0.00368 -0.00372 -0.01554 D70 -3.13758 -0.00007 -0.00028 -0.00356 -0.00384 -3.14142 D71 3.10285 0.00001 0.00034 0.00019 0.00053 3.10338 D72 -0.02291 0.00001 0.00011 0.00031 0.00042 -0.02250 D73 2.86485 0.00003 0.00012 0.00195 0.00208 2.86692 D74 -0.27858 0.00003 0.00029 0.00265 0.00293 -0.27565 D75 -0.29338 0.00002 0.00037 0.00181 0.00218 -0.29120 D76 2.84638 0.00003 0.00053 0.00250 0.00303 2.84941 D77 3.12862 0.00001 0.00023 0.00140 0.00162 3.13024 D78 -0.03209 0.00001 0.00052 0.00132 0.00185 -0.03024 D79 -0.01116 0.00000 0.00007 0.00071 0.00078 -0.01038 D80 3.11132 0.00000 0.00037 0.00064 0.00100 3.11232 D81 -3.13185 -0.00001 -0.00025 -0.00123 -0.00149 -3.13334 D82 0.00141 0.00000 -0.00036 -0.00118 -0.00154 -0.00013 D83 0.00795 -0.00000 -0.00010 -0.00056 -0.00066 0.00730 D84 3.14121 0.00001 -0.00020 -0.00051 -0.00071 3.14050 D85 0.00657 -0.00000 0.00004 -0.00028 -0.00025 0.00632 D86 3.13858 -0.00000 0.00013 -0.00041 -0.00029 3.13829 D87 -3.11615 -0.00000 -0.00026 -0.00021 -0.00047 -3.11662 D88 0.01586 -0.00000 -0.00017 -0.00034 -0.00051 0.01535 D89 3.13972 -0.00000 -0.00011 -0.00073 -0.00084 3.13888 D90 0.00135 0.00000 -0.00012 -0.00030 -0.00042 0.00093 D91 0.00767 -0.00000 -0.00019 -0.00060 -0.00079 0.00688 D92 -3.13070 0.00000 -0.00020 -0.00017 -0.00037 -3.13107 D93 3.14031 0.00000 0.00008 0.00089 0.00096 3.14127 D94 0.00236 -0.00000 0.00021 0.00060 0.00081 0.00317 D95 -0.00451 -0.00000 0.00009 0.00046 0.00054 -0.00397 D96 3.14072 -0.00001 0.00022 0.00017 0.00039 3.14112 D97 -0.00021 0.00000 0.00002 -0.00002 -0.00000 -0.00022 D98 -3.13342 -0.00001 0.00013 -0.00008 0.00005 -3.13338 D99 3.13773 0.00001 -0.00012 0.00027 0.00015 3.13788 D100 0.00452 -0.00000 -0.00001 0.00021 0.00020 0.00471 D101 -3.12596 0.00002 -0.00022 0.00129 0.00106 -3.12490 D102 0.01354 0.00005 0.00038 0.00269 0.00307 0.01661 D103 0.00180 -0.00008 0.00003 -0.00238 -0.00236 -0.00056 D104 3.14130 -0.00005 0.00063 -0.00099 -0.00035 3.14095 D105 -0.01384 0.00009 0.00039 0.00167 0.00205 -0.01179 D106 3.12530 -0.00002 0.00023 -0.00084 -0.00062 3.12468 D107 -3.14126 0.00019 0.00012 0.00544 0.00557 -3.13569 D108 -0.00212 0.00008 -0.00004 0.00293 0.00290 0.00078 D109 3.14075 0.00003 -0.00008 0.00073 0.00065 3.14140 D110 -0.00042 0.00002 -0.00000 0.00022 0.00021 -0.00020 D111 0.00127 -0.00000 -0.00070 -0.00069 -0.00138 -0.00011 D112 -3.13990 -0.00001 -0.00062 -0.00120 -0.00181 3.14147 D113 3.14124 0.00003 0.00007 0.00104 0.00111 -3.14083 D114 0.00001 -0.00001 0.00014 -0.00029 -0.00015 -0.00014 D115 -0.00078 0.00004 -0.00001 0.00156 0.00155 0.00077 D116 3.14118 -0.00001 0.00006 0.00022 0.00028 3.14146 D117 0.00050 -0.00004 -0.00000 -0.00106 -0.00106 -0.00056 D118 -3.13980 -0.00007 -0.00005 -0.00211 -0.00217 3.14122 D119 -3.14146 0.00001 -0.00008 0.00030 0.00022 -3.14123 D120 0.00143 -0.00002 -0.00013 -0.00076 -0.00088 0.00054 D121 3.14016 -0.00013 -0.00013 -0.00369 -0.00382 3.13633 D122 0.00098 -0.00002 0.00003 -0.00122 -0.00119 -0.00022 D123 -0.00270 -0.00010 -0.00008 -0.00266 -0.00274 -0.00544 D124 3.14131 0.00001 0.00007 -0.00019 -0.00011 3.14120 Item Value Threshold Converged? Maximum Force 0.000668 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.081817 0.000006 NO RMS Displacement 0.019441 0.000004 NO Predicted change in Energy=-3.199644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974623 7.940761 6.676574 2 9 0 -1.992256 10.839587 2.813810 3 9 0 2.360380 9.362156 -0.055540 4 8 0 1.075859 8.418532 4.459406 5 7 0 1.120525 11.179146 5.105462 6 7 0 2.110438 10.895569 5.975745 7 7 0 2.730407 12.570163 4.585298 8 7 0 -0.489627 7.384649 6.485280 9 7 0 3.782505 4.270764 11.984562 10 6 0 3.048919 11.755176 5.622964 11 6 0 1.507105 12.172364 4.285397 12 6 0 -0.110650 10.423412 5.113817 13 6 0 -0.061171 9.188333 4.174700 14 6 0 -1.358718 8.337123 4.369681 15 6 0 -1.373933 7.116819 3.442061 16 6 0 -1.479213 7.883960 5.798131 17 6 0 -2.191408 7.247855 8.033814 18 6 0 -0.866368 7.025952 7.760924 19 6 0 2.992846 4.740262 11.272385 20 6 0 0.125186 6.445535 8.676241 21 6 0 -0.116601 6.370754 10.055494 22 6 0 0.817728 5.809946 10.909925 23 6 0 2.024326 5.316791 10.394140 24 6 0 2.281603 5.393422 9.019190 25 6 0 1.337528 5.953501 8.173407 26 6 0 0.058491 9.649320 2.728160 27 6 0 1.168122 9.287628 1.963974 28 6 0 1.280556 9.726911 0.654305 29 6 0 0.321247 10.526494 0.053601 30 6 0 -0.790028 10.895277 0.804167 31 6 0 -0.900678 10.455580 2.112909 32 1 0 3.997886 11.798862 6.140292 33 1 0 0.872129 12.573851 3.507984 34 1 0 0.900847 7.976935 5.313497 35 1 0 -2.218190 8.972122 4.137790 36 1 0 -2.743170 7.027534 8.936396 37 1 0 -1.035981 6.769668 10.471352 38 1 0 0.623610 5.759057 11.975776 39 1 0 3.215686 5.011986 8.621017 40 1 0 1.531541 6.006772 7.108001 41 1 0 1.937632 8.663441 2.400948 42 1 0 0.443389 10.851083 -0.973578 43 1 0 -1.572373 11.519719 0.387093 44 1 0 -0.933054 11.084434 4.835269 45 1 0 -0.261909 10.093444 6.142912 46 1 0 -0.492282 6.496597 3.619404 47 1 0 -2.267911 6.513899 3.620710 48 1 0 -1.375708 7.429863 2.395118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928406 0.000000 3 F 8.706549 5.418617 0.000000 4 O 4.642253 4.240616 4.788022 0.000000 5 N 5.452135 3.880255 5.610225 2.835555 0.000000 6 N 5.922829 5.180065 6.228180 3.083075 1.348234 7 N 7.638859 5.332599 5.653813 4.470952 2.190255 8 N 2.553637 5.260626 7.403743 2.761128 4.346803 9 N 9.343575 12.672805 13.149478 9.008767 10.106131 10 C 7.207144 5.843210 6.200487 4.047225 2.078057 11 C 6.611360 4.023356 5.241096 3.782527 1.344780 12 C 4.099770 3.000613 5.827050 2.419835 1.444644 13 C 4.037823 2.882317 4.877402 1.402315 2.495207 14 C 2.844294 3.014039 5.870687 2.437589 3.842540 15 C 3.701779 3.825706 5.587472 2.954814 5.048933 16 C 1.735264 4.231444 7.154929 2.933657 4.254019 17 C 1.713372 6.339451 9.519805 4.982160 5.916012 18 C 2.541147 6.347076 8.773076 4.075727 5.314907 19 C 8.183847 11.558568 12.250869 7.976290 9.110200 20 C 3.980350 7.626228 9.473478 4.751652 6.012341 21 C 4.695775 8.713813 10.831294 6.077134 7.010986 22 C 6.069889 9.936819 11.629247 6.962798 7.912761 23 C 6.759808 10.202726 11.210429 6.763243 7.946960 24 C 6.293227 9.296953 9.904938 5.603280 7.080959 25 C 4.978389 7.980388 8.965530 4.465273 6.063559 26 C 5.263928 2.372685 3.623554 2.355226 3.019908 27 C 6.417554 3.621987 2.346374 2.644053 3.667294 28 C 7.587135 4.075882 1.342738 4.028964 4.684805 29 C 7.836616 3.615118 2.350672 4.942070 5.156171 30 C 6.927250 2.342460 3.607579 4.793388 4.715075 31 C 5.608262 1.352873 4.065987 3.682703 3.682958 32 H 7.986767 6.918635 6.856187 4.773914 3.119957 33 H 6.804631 3.419686 5.022805 4.267714 2.135144 34 H 4.108353 4.776323 5.733728 0.977297 3.216472 35 H 2.842767 2.300303 6.220888 3.355690 4.117567 36 H 2.448336 7.251323 10.599604 6.046759 6.843981 37 H 4.419291 8.724486 11.360974 6.581954 7.272331 38 H 6.766732 10.797971 12.678772 7.985811 8.765017 39 H 7.118884 9.736901 9.743622 5.788128 7.401532 40 H 4.922597 7.362970 7.953735 3.610996 5.561704 41 H 6.552367 4.511107 2.588677 2.244968 3.782966 42 H 8.870041 4.502978 2.595101 5.986203 6.125427 43 H 7.371080 2.554962 4.507499 5.763178 5.443408 44 H 4.176253 2.295247 6.142716 3.359171 2.073442 45 H 3.503949 3.825409 6.769933 2.725646 2.041122 46 H 4.194511 4.664811 5.463911 2.618874 5.170665 47 H 3.445821 4.408928 6.561132 3.938506 5.954033 48 H 4.598741 3.490222 4.868042 3.353943 5.256831 6 7 8 9 10 6 N 0.000000 7 N 2.263176 0.000000 8 N 4.398469 6.392816 0.000000 9 N 9.098886 11.168529 7.628204 0.000000 10 C 1.320653 1.357352 5.689148 9.850101 0.000000 11 C 2.202610 1.320853 5.634593 11.264540 2.083344 12 C 2.428803 3.599927 3.355386 10.010937 3.466367 13 C 3.297621 4.404346 2.962369 9.997513 4.284718 14 C 4.600014 5.889487 2.477556 10.047579 5.716735 15 C 5.730563 6.920373 3.180395 10.376088 6.769957 16 C 4.689023 6.415011 1.304134 8.888914 5.959948 17 C 6.003945 8.027670 2.304936 7.756231 7.320462 18 C 5.198286 7.332098 1.377630 6.858731 6.501223 19 C 8.168283 10.300162 6.483577 1.162405 9.007115 20 C 5.571061 7.812430 2.461756 5.389861 6.786973 21 C 6.486756 8.744208 3.730088 4.830558 7.658971 22 C 7.202833 9.453030 4.875074 3.509107 8.262925 23 C 7.117050 9.319474 5.086765 2.591294 8.078781 24 C 6.290110 8.447866 4.250342 3.508061 7.252244 25 C 5.463621 7.654728 2.869922 4.830571 6.564530 26 C 4.038618 4.372576 4.420986 11.334819 4.664459 27 C 4.423543 4.481864 5.177999 11.507219 4.797332 28 C 5.511097 5.063482 6.528401 12.822013 5.650535 29 C 6.197517 5.524212 7.203833 13.909072 6.321999 30 C 5.929411 5.430990 6.685043 13.776555 6.220751 31 C 4.917511 4.875341 5.358843 12.555225 5.441393 32 H 2.098922 2.149283 6.304131 9.532793 1.081701 33 H 3.231081 2.147979 6.135673 12.217361 3.143530 34 H 3.228020 4.997530 1.912406 8.157374 4.357188 35 H 5.080821 6.134718 3.319444 10.939969 6.139508 36 H 6.876384 8.922602 3.348724 7.712038 8.177880 37 H 6.865384 9.081688 4.070070 5.634903 8.065269 38 H 8.037089 10.268833 5.833301 3.491950 9.066079 39 H 6.544890 8.581873 4.890833 3.490577 7.381513 40 H 5.051482 7.132980 2.524172 5.644591 6.127962 41 H 4.217989 4.545586 4.920231 10.702562 4.601649 42 H 7.146616 6.251943 8.277756 14.911864 7.149863 43 H 6.722030 6.102645 7.447081 14.687523 6.987569 44 H 3.255641 3.961164 4.075239 10.944175 4.114178 45 H 2.509857 4.185004 2.739824 9.186171 3.740759 46 H 5.628273 6.943117 3.000315 9.654222 6.648836 47 H 6.626851 7.911507 3.482278 10.563769 7.729727 48 H 6.081548 6.933956 4.185286 11.337747 6.978872 11 12 13 14 15 11 C 0.000000 12 C 2.522349 0.000000 13 C 3.372860 1.552356 0.000000 14 C 4.788436 2.542443 1.564035 0.000000 15 C 5.879638 3.914616 2.559546 1.532923 0.000000 16 C 5.440300 2.964805 2.519476 1.503444 2.480051 17 C 7.209745 4.789582 4.816236 3.912256 4.665794 18 C 6.648174 4.372759 4.264415 3.669074 4.349535 19 C 10.308325 8.936321 8.915688 8.917445 9.275276 20 C 7.347502 5.345090 5.274613 4.932193 5.485856 21 C 8.342009 6.390950 6.521162 6.143120 6.773108 22 C 9.210862 7.465977 7.586120 7.341548 7.891786 23 C 9.196909 7.649674 7.617058 7.540656 7.944788 24 C 8.304379 6.802619 6.584757 6.598124 6.887482 25 C 7.336187 5.606998 5.330118 5.236385 5.575927 26 C 3.299882 2.513800 1.522927 2.534745 2.995840 27 C 3.718282 3.584240 2.531468 3.616049 3.655024 28 C 4.383651 4.723116 3.805717 4.764589 4.650858 29 C 4.692894 5.079661 4.349756 5.122907 5.097174 30 C 4.361965 4.388314 3.847776 4.424981 4.645017 31 C 3.669397 3.103325 2.561575 3.129006 3.624629 32 H 3.127960 4.452593 5.210985 6.619056 7.619608 33 H 1.081091 2.858136 3.574533 4.865086 5.901554 34 H 4.361900 2.654855 1.920892 2.475107 3.068664 35 H 4.913365 2.738722 2.168142 1.093476 2.153825 36 H 8.134242 5.751022 5.876727 4.948395 5.663082 37 H 8.597816 6.550516 6.815279 6.308047 7.045967 38 H 10.052513 8.329576 8.549015 8.272166 8.868934 39 H 8.543293 7.255928 6.924550 7.074995 7.233015 40 H 6.781019 5.116666 4.611217 4.613299 4.807608 41 H 4.006126 3.827874 2.723403 3.853352 3.800319 42 H 5.525767 6.127499 5.433607 6.173978 6.061787 43 H 5.010579 5.067587 4.697345 5.102506 5.362624 44 H 2.727696 1.091277 2.189001 2.818808 4.228164 45 H 3.301770 1.091236 2.175633 2.726169 4.170311 46 H 6.054373 4.218862 2.782024 2.168217 1.092444 47 H 6.834528 4.708231 3.511296 2.170653 1.092988 48 H 5.863027 4.237103 2.826153 2.173088 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.431076 0.000000 18 C 2.228074 1.370927 0.000000 19 C 7.736253 6.607031 5.696338 0.000000 20 C 3.595369 2.534371 1.468968 4.227457 0.000000 21 C 4.719284 3.026767 2.501296 3.715910 1.402280 22 C 5.975609 4.403918 3.772407 2.450865 2.423413 23 C 6.323642 5.203130 4.267455 1.428891 2.798566 24 C 5.542720 4.941429 3.762727 2.451402 2.423777 25 C 4.159644 3.761413 2.485448 3.716946 1.401683 26 C 3.860797 6.243320 5.750316 10.281686 6.756357 27 C 4.866151 7.231188 6.546675 10.519252 7.363406 28 C 6.121417 8.523932 7.899905 11.855051 8.743785 29 C 6.574516 8.985917 8.547927 12.902675 9.541624 30 C 5.872196 8.217990 7.960777 12.719195 9.088860 31 C 4.530870 6.856573 6.607843 11.476950 7.759522 32 H 6.741080 7.912298 7.004862 8.784777 7.077214 33 H 5.724392 7.631162 7.203406 11.231584 8.051402 34 H 2.430679 4.182550 3.165014 7.096538 3.775564 35 H 2.118234 4.260612 4.329214 9.796222 5.698472 36 H 3.489951 1.080572 2.214525 6.602298 2.938344 37 H 4.824634 2.739574 2.727796 4.581658 2.162358 38 H 6.862972 5.067535 4.646508 2.673197 3.406848 39 H 6.185385 5.880526 4.632384 2.674555 3.407243 40 H 3.782094 4.032092 2.686076 4.591465 2.151680 41 H 4.880909 7.126152 6.266828 9.757418 6.898071 42 H 7.639127 10.052787 9.624896 13.921403 10.612687 43 H 6.519720 8.780909 8.664050 13.612194 9.866054 44 H 3.386506 5.151066 5.003516 9.853814 6.114926 45 H 2.546080 3.923755 3.520346 8.097004 4.458120 46 H 2.765079 4.789409 4.191938 8.590631 5.094652 47 H 2.690775 4.474375 4.400897 9.453543 5.593745 48 H 3.434737 5.700297 5.405039 10.253004 6.532542 21 22 23 24 25 21 C 0.000000 22 C 1.384749 0.000000 23 C 2.410205 1.401825 0.000000 24 C 2.789353 2.427200 1.400911 0.000000 25 C 2.414714 2.789145 2.410134 1.385754 0.000000 26 C 8.029288 9.069648 9.022337 7.914036 6.704158 27 C 8.696629 9.604534 9.357795 8.135156 7.049976 28 C 10.079593 10.987929 10.717591 9.473782 8.413013 29 C 10.839730 11.847029 11.703343 10.515380 9.374239 30 C 10.320458 11.426803 11.445859 10.353354 9.124328 31 C 8.965781 10.095658 10.175538 9.135046 7.874511 32 H 7.856346 8.290351 8.000463 7.229339 6.736417 33 H 9.073361 10.027068 10.070334 9.160708 8.112448 34 H 5.108968 6.001896 5.843928 4.723684 3.530448 35 H 6.797279 8.067091 8.396565 7.542102 6.167772 36 H 2.929608 4.249392 5.270738 5.284461 4.288099 37 H 1.085048 2.132991 3.388553 3.874170 3.402973 38 H 2.146991 1.084579 2.158513 3.409404 3.873693 39 H 3.874030 3.409698 2.157825 1.084687 2.148088 40 H 3.396553 3.873357 3.393762 2.142764 1.084237 41 H 8.250355 9.044297 8.665951 7.390026 6.405091 42 H 11.917523 12.913978 12.741772 11.533452 10.414084 43 H 11.050297 12.208361 12.310708 11.264890 10.003849 44 H 7.080686 8.233280 8.538902 7.760595 6.528796 45 H 5.402576 6.499106 6.790892 6.068989 4.880598 46 H 6.448273 7.439039 7.322725 6.170018 4.937824 47 H 6.786388 7.946658 8.107757 7.148226 5.834406 48 H 7.835077 8.940762 8.944812 7.835902 6.552093 26 27 28 29 30 26 C 0.000000 27 C 1.395021 0.000000 28 C 2.408390 1.385946 0.000000 29 C 2.826967 2.429303 1.385803 0.000000 30 C 2.444206 2.786403 2.382195 1.390785 0.000000 31 C 1.395920 2.380384 2.723283 2.395596 1.385058 32 H 5.637554 5.635201 6.463198 7.223878 7.225982 33 H 3.134169 3.642916 4.051588 4.053135 3.590404 34 H 3.192242 3.606752 4.991460 5.873900 5.631149 35 H 2.762052 4.036351 4.994558 5.054247 4.105024 36 H 7.298305 8.307882 9.595314 10.026835 9.214519 37 H 8.333504 9.141864 10.511235 11.157300 10.513592 38 H 10.048479 10.629370 12.014623 12.843604 12.376752 39 H 8.136247 8.172505 9.457471 10.591892 10.571755 40 H 5.883965 6.112046 7.453364 8.465061 8.308158 41 H 2.147137 1.082913 2.147901 3.404953 3.869229 42 H 3.910914 3.405707 2.148165 1.084146 2.164174 43 H 3.411554 3.870284 3.380054 2.164142 1.084408 44 H 2.735438 3.985948 4.921727 4.974828 4.038071 45 H 3.458386 4.489750 5.712999 6.132481 5.424394 46 H 3.322248 3.645168 4.729662 5.442136 5.230927 47 H 4.004953 4.716426 5.631574 5.960614 5.414197 48 H 2.663425 3.179348 3.919516 4.236918 3.857880 31 32 33 34 35 31 C 0.000000 32 H 6.482296 0.000000 33 H 3.094536 4.159328 0.000000 34 H 4.430907 4.988224 4.938860 0.000000 35 H 2.834894 7.116184 4.787398 3.478660 0.000000 36 H 7.855332 8.719266 8.561523 5.225478 5.204195 37 H 9.136072 8.330108 9.263796 5.640236 6.808996 38 H 11.029820 9.050849 10.872290 7.027219 8.934967 39 H 9.430409 7.268254 9.424286 5.008900 8.081398 40 H 7.117480 6.369272 7.518076 2.738532 5.628138 41 H 3.369085 5.297000 4.201444 3.166885 4.514728 42 H 3.389594 8.008738 4.820388 6.928009 6.061401 43 H 2.135885 8.012803 4.102041 6.552678 4.579853 44 H 2.794235 5.150502 2.690490 3.639841 2.569029 45 H 4.096351 4.588498 3.792270 2.553339 3.017434 46 H 4.255568 7.391246 6.229530 2.646160 3.061978 47 H 4.436173 8.575508 6.826095 3.879050 2.512509 48 H 3.075753 7.873373 5.722924 3.741514 2.474924 36 37 38 39 40 36 H 0.000000 37 H 2.310212 0.000000 38 H 4.709785 2.457411 0.000000 39 H 6.298401 4.958816 4.304810 0.000000 40 H 4.760056 4.299571 4.957917 2.472885 0.000000 41 H 8.203547 8.806826 10.091553 7.325012 5.420254 42 H 11.089692 12.240625 13.915710 11.568791 9.484901 43 H 9.728364 11.159882 13.126505 11.535752 9.230247 44 H 6.046007 7.098819 9.042659 8.271550 6.084586 45 H 4.833219 5.511992 7.320748 6.637460 4.566042 46 H 5.798172 6.878908 8.462750 6.400721 4.062770 47 H 5.361549 6.965226 8.873433 7.571568 5.182105 48 H 6.694785 8.110292 9.928640 8.104866 5.717391 41 42 43 44 45 41 H 0.000000 42 H 4.290217 0.000000 43 H 4.953188 2.522261 0.000000 44 H 4.475261 5.974257 4.514916 0.000000 45 H 4.570031 7.191377 6.072975 1.772689 0.000000 46 H 3.476253 6.397852 6.070106 4.766640 4.399826 47 H 4.878006 6.875303 5.999856 4.913937 4.816501 48 H 3.535530 5.134391 4.560456 4.416579 4.730875 46 47 48 46 H 0.000000 47 H 1.775714 0.000000 48 H 1.774910 1.771184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305509 0.0726872 0.0656661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6905021967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.002119 -0.004600 0.008770 Rot= 1.000000 0.000250 -0.000125 0.000024 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1366 733. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74761767 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000074632 -0.000115612 -0.000046238 2 9 -0.000411104 -0.000166321 0.000051285 3 9 -0.000387804 0.000151605 0.000191165 4 8 -0.000733542 -0.000288372 0.000565230 5 7 -0.001207341 -0.000868198 -0.000289410 6 7 0.000141458 0.000759787 -0.000707240 7 7 -0.000294903 -0.000711312 0.000427400 8 7 -0.000104722 -0.000116843 -0.000177550 9 7 -0.000292854 0.000106777 -0.000085798 10 6 0.001285839 0.000218176 0.000539724 11 6 -0.000181466 0.000344951 0.000022039 12 6 0.000230486 0.000322606 0.000220716 13 6 0.000389561 -0.000010518 0.000069945 14 6 0.000363722 -0.000008110 0.000108905 15 6 -0.000113739 -0.000019509 0.000018970 16 6 0.000042161 -0.000114734 0.000129299 17 6 -0.000037283 0.000188427 0.000202231 18 6 0.000002537 -0.000113865 -0.000247851 19 6 0.000477490 -0.000174828 0.000074228 20 6 0.000040311 -0.000004317 -0.000009388 21 6 0.000128144 -0.000091761 -0.000052552 22 6 -0.000098624 0.000080337 -0.000292353 23 6 -0.000015712 -0.000029046 0.000124163 24 6 -0.000291377 0.000117707 0.000048239 25 6 -0.000011557 -0.000011896 0.000051264 26 6 0.000074463 0.000180283 -0.000198908 27 6 -0.000060095 -0.000126730 -0.000082310 28 6 0.000414997 -0.000143641 -0.000377465 29 6 -0.000022390 0.000022147 0.000042503 30 6 0.000014630 -0.000043882 0.000059213 31 6 0.000293279 0.000049249 -0.000207859 32 1 0.000111350 0.000038238 0.000042606 33 1 -0.000053385 -0.000087579 -0.000103497 34 1 0.000393307 0.000319910 -0.000247386 35 1 -0.000094519 0.000246786 -0.000125429 36 1 0.000009589 0.000013330 0.000015696 37 1 -0.000043680 0.000049301 -0.000002767 38 1 0.000059069 -0.000033913 0.000042771 39 1 0.000044666 -0.000018135 0.000043171 40 1 -0.000038946 0.000033682 -0.000005923 41 1 -0.000048533 0.000109997 0.000044375 42 1 0.000049601 -0.000027616 0.000009355 43 1 -0.000041106 0.000004351 0.000029481 44 1 0.000029508 -0.000076153 -0.000033007 45 1 -0.000002978 0.000041493 0.000118555 46 1 0.000007876 0.000044672 -0.000006680 47 1 0.000003785 -0.000034716 0.000013083 48 1 0.000054464 -0.000006204 -0.000006001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285839 RMS 0.000265563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996852 RMS 0.000174340 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= -1.53D-06 DEPred=-3.20D-05 R= 4.80D-02 Trust test= 4.80D-02 RLast= 7.96D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00333 0.00605 0.00790 0.00818 Eigenvalues --- 0.01113 0.01177 0.01312 0.01501 0.01683 Eigenvalues --- 0.01702 0.01718 0.01801 0.01807 0.02001 Eigenvalues --- 0.02074 0.02080 0.02141 0.02148 0.02162 Eigenvalues --- 0.02182 0.02183 0.02185 0.02198 0.02213 Eigenvalues --- 0.02217 0.02220 0.02236 0.02244 0.02253 Eigenvalues --- 0.02264 0.02269 0.02276 0.02370 0.02478 Eigenvalues --- 0.02528 0.02555 0.02614 0.04223 0.04509 Eigenvalues --- 0.04999 0.05378 0.05471 0.05598 0.05628 Eigenvalues --- 0.05899 0.06644 0.07248 0.09595 0.12717 Eigenvalues --- 0.15711 0.15909 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.16340 0.16481 Eigenvalues --- 0.17328 0.18780 0.20779 0.21979 0.22010 Eigenvalues --- 0.22376 0.22954 0.23125 0.23523 0.23662 Eigenvalues --- 0.23838 0.24026 0.24575 0.24911 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25019 0.25166 Eigenvalues --- 0.26241 0.27333 0.28133 0.29174 0.29529 Eigenvalues --- 0.30670 0.31824 0.33403 0.34386 0.34435 Eigenvalues --- 0.34490 0.34568 0.34609 0.34773 0.35334 Eigenvalues --- 0.35390 0.35419 0.35454 0.35474 0.35497 Eigenvalues --- 0.35541 0.35685 0.35823 0.35860 0.35950 Eigenvalues --- 0.37013 0.39276 0.41000 0.41727 0.42452 Eigenvalues --- 0.42998 0.43141 0.45230 0.45422 0.45516 Eigenvalues --- 0.46738 0.46768 0.47005 0.47131 0.47613 Eigenvalues --- 0.47788 0.48113 0.48201 0.49235 0.52201 Eigenvalues --- 0.52720 0.53941 0.54396 0.56917 0.59459 Eigenvalues --- 0.63055 0.64453 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.52846865D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53747 0.72858 -0.00617 -0.04695 -0.13121 RFO-DIIS coefs: -0.08173 Iteration 1 RMS(Cart)= 0.01432960 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00007433 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27917 0.00007 0.00077 -0.00042 0.00035 3.27952 R2 3.23780 0.00001 -0.00009 0.00027 0.00018 3.23798 R3 2.55656 0.00031 0.00012 0.00042 0.00054 2.55710 R4 2.53741 -0.00045 -0.00034 -0.00053 -0.00087 2.53654 R5 2.64999 -0.00023 -0.00027 -0.00036 -0.00063 2.64936 R6 1.84682 -0.00043 -0.00068 -0.00016 -0.00084 1.84599 R7 2.54779 0.00049 0.00046 -0.00008 0.00038 2.54817 R8 2.54127 -0.00004 0.00005 0.00024 0.00029 2.54155 R9 2.72998 -0.00033 0.00000 -0.00097 -0.00097 2.72901 R10 2.49567 0.00013 -0.00002 0.00011 0.00009 2.49576 R11 2.56502 -0.00023 0.00002 -0.00032 -0.00030 2.56472 R12 2.49605 0.00040 0.00025 -0.00037 -0.00012 2.49593 R13 2.46446 -0.00027 -0.00020 -0.00024 -0.00043 2.46402 R14 2.60334 -0.00013 0.00013 -0.00045 -0.00032 2.60302 R15 2.19663 -0.00029 0.00003 -0.00025 -0.00022 2.19641 R16 2.04412 0.00012 0.00012 0.00000 0.00012 2.04424 R17 2.04297 0.00007 -0.00001 0.00018 0.00017 2.04313 R18 2.93353 0.00012 0.00062 -0.00065 -0.00003 2.93350 R19 2.06222 -0.00006 -0.00019 0.00032 0.00013 2.06235 R20 2.06214 0.00010 -0.00013 0.00051 0.00038 2.06252 R21 2.95560 -0.00004 0.00084 -0.00133 -0.00049 2.95511 R22 2.87791 0.00041 0.00047 0.00039 0.00086 2.87877 R23 2.89681 0.00000 -0.00007 0.00011 0.00004 2.89684 R24 2.84110 -0.00009 0.00045 -0.00106 -0.00062 2.84048 R25 2.06637 0.00024 0.00002 0.00042 0.00044 2.06681 R26 2.06442 -0.00002 -0.00003 -0.00001 -0.00004 2.06438 R27 2.06545 0.00002 -0.00011 0.00021 0.00010 2.06555 R28 2.06499 0.00000 0.00008 -0.00013 -0.00005 2.06494 R29 2.59068 0.00007 -0.00004 0.00019 0.00016 2.59083 R30 2.04199 0.00001 0.00006 -0.00009 -0.00003 2.04195 R31 2.77595 -0.00008 -0.00001 -0.00015 -0.00016 2.77579 R32 2.70021 0.00015 -0.00017 0.00055 0.00037 2.70058 R33 2.64993 -0.00012 0.00019 -0.00052 -0.00034 2.64959 R34 2.64880 -0.00016 0.00031 -0.00074 -0.00044 2.64836 R35 2.61680 -0.00007 -0.00016 0.00010 -0.00006 2.61674 R36 2.05044 0.00005 0.00001 0.00014 0.00014 2.05058 R37 2.64907 -0.00005 0.00029 -0.00052 -0.00023 2.64884 R38 2.04956 0.00003 0.00005 0.00001 0.00007 2.04962 R39 2.64734 -0.00010 0.00015 -0.00040 -0.00025 2.64709 R40 2.61870 -0.00006 -0.00020 0.00017 -0.00003 2.61867 R41 2.04976 0.00003 0.00009 -0.00005 0.00004 2.04980 R42 2.04891 0.00000 -0.00002 0.00004 0.00002 2.04893 R43 2.63621 0.00005 0.00016 -0.00017 -0.00001 2.63620 R44 2.63791 0.00004 -0.00008 0.00012 0.00004 2.63795 R45 2.61906 0.00013 0.00015 0.00004 0.00019 2.61925 R46 2.04641 -0.00008 -0.00003 -0.00011 -0.00014 2.04627 R47 2.61879 -0.00004 0.00016 -0.00022 -0.00005 2.61874 R48 2.62820 0.00001 -0.00014 0.00015 0.00002 2.62822 R49 2.04874 -0.00001 0.00005 -0.00009 -0.00004 2.04870 R50 2.61738 -0.00009 0.00000 -0.00018 -0.00017 2.61721 R51 2.04923 0.00002 -0.00000 0.00005 0.00005 2.04928 A1 1.56463 -0.00005 0.00023 -0.00055 -0.00032 1.56431 A2 1.85488 0.00041 0.00027 0.00257 0.00284 1.85772 A3 1.91549 -0.00063 -0.00091 -0.00034 -0.00125 1.91425 A4 2.10827 0.00051 -0.00021 0.00095 0.00074 2.10901 A5 2.25866 0.00012 0.00106 -0.00054 0.00052 2.25918 A6 1.78485 0.00096 0.00154 0.00038 0.00192 1.78677 A7 1.78245 0.00075 0.00115 0.00041 0.00157 1.78401 A8 1.96067 -0.00005 -0.00006 -0.00022 -0.00028 1.96039 A9 2.01338 -0.00100 -0.00164 -0.00043 -0.00207 2.01131 A10 2.11994 0.00054 0.00089 0.00029 0.00118 2.12112 A11 2.14985 0.00046 0.00074 0.00015 0.00089 2.15074 A12 1.92859 -0.00008 -0.00015 -0.00001 -0.00016 1.92843 A13 2.14595 -0.00003 -0.00032 0.00026 -0.00006 2.14589 A14 2.20856 0.00011 0.00047 -0.00021 0.00025 2.20881 A15 1.96660 -0.00025 -0.00067 0.00010 -0.00058 1.96602 A16 1.90065 0.00008 0.00076 -0.00063 0.00013 1.90078 A17 1.85643 0.00007 -0.00003 0.00035 0.00032 1.85675 A18 1.93000 0.00000 -0.00008 -0.00077 -0.00085 1.92916 A19 1.91171 0.00014 0.00039 0.00036 0.00075 1.91247 A20 1.89591 -0.00003 -0.00037 0.00067 0.00031 1.89621 A21 1.91747 -0.00025 0.00036 -0.00038 -0.00002 1.91745 A22 1.92687 0.00015 0.00047 -0.00066 -0.00019 1.92669 A23 1.87056 0.00021 -0.00020 0.00130 0.00110 1.87167 A24 1.90831 0.00019 0.00050 -0.00073 -0.00023 1.90808 A25 1.91377 0.00016 -0.00027 0.00034 0.00007 1.91384 A26 1.92659 -0.00045 -0.00088 0.00017 -0.00071 1.92589 A27 1.94555 0.00004 -0.00037 0.00064 0.00027 1.94582 A28 1.92728 0.00035 0.00184 -0.00188 -0.00005 1.92723 A29 1.88556 -0.00024 -0.00063 -0.00015 -0.00077 1.88478 A30 1.91156 -0.00032 0.00044 -0.00120 -0.00077 1.91079 A31 1.90303 0.00010 -0.00062 0.00129 0.00067 1.90370 A32 1.88971 0.00007 -0.00071 0.00139 0.00068 1.89039 A33 1.92379 -0.00006 -0.00011 -0.00048 -0.00060 1.92319 A34 1.92659 0.00004 -0.00008 0.00052 0.00044 1.92703 A35 1.93022 0.00001 0.00001 0.00016 0.00017 1.93039 A36 1.89693 0.00001 0.00015 -0.00012 0.00003 1.89696 A37 1.89598 -0.00001 0.00003 -0.00039 -0.00036 1.89562 A38 1.88946 0.00001 0.00001 0.00032 0.00033 1.88979 A39 1.98201 0.00010 -0.00028 0.00069 0.00041 1.98242 A40 2.14145 0.00011 -0.00110 0.00123 0.00012 2.14157 A41 2.15941 -0.00021 0.00134 -0.00185 -0.00052 2.15889 A42 1.92794 -0.00010 -0.00035 0.00027 -0.00009 1.92785 A43 2.10680 0.00006 0.00037 -0.00018 0.00019 2.10699 A44 2.24823 0.00004 -0.00006 -0.00008 -0.00015 2.24808 A45 1.98941 0.00011 0.00047 -0.00017 0.00030 1.98971 A46 2.08893 -0.00010 -0.00022 -0.00018 -0.00039 2.08854 A47 2.20474 -0.00001 -0.00026 0.00035 0.00010 2.20484 A48 2.11479 0.00004 0.00003 0.00030 0.00033 2.11512 A49 2.09323 -0.00002 -0.00020 0.00005 -0.00015 2.09308 A50 2.07517 -0.00002 0.00017 -0.00035 -0.00018 2.07499 A51 2.10849 0.00001 -0.00013 0.00022 0.00009 2.10857 A52 2.09840 -0.00003 0.00014 -0.00044 -0.00030 2.09810 A53 2.07615 0.00003 -0.00001 0.00021 0.00020 2.07636 A54 2.09002 0.00008 -0.00007 0.00044 0.00037 2.09039 A55 2.09973 0.00004 -0.00006 0.00043 0.00037 2.10010 A56 2.09339 -0.00012 0.00014 -0.00087 -0.00074 2.09266 A57 2.09348 0.00012 -0.00008 0.00045 0.00037 2.09386 A58 2.09536 0.00004 -0.00013 0.00051 0.00038 2.09574 A59 2.09434 -0.00016 0.00021 -0.00096 -0.00075 2.09359 A60 2.08981 0.00011 -0.00014 0.00071 0.00057 2.09038 A61 2.09347 -0.00012 0.00015 -0.00087 -0.00072 2.09275 A62 2.09990 0.00000 -0.00000 0.00016 0.00015 2.10005 A63 2.10851 -0.00002 -0.00004 -0.00006 -0.00010 2.10841 A64 2.08292 -0.00004 -0.00001 -0.00044 -0.00045 2.08246 A65 2.09173 0.00006 0.00005 0.00051 0.00055 2.09228 A66 2.09941 0.00021 0.00039 -0.00010 0.00029 2.09970 A67 2.14062 -0.00014 -0.00018 -0.00005 -0.00023 2.14040 A68 2.04302 -0.00006 -0.00018 0.00012 -0.00005 2.04297 A69 2.09439 0.00003 0.00015 -0.00003 0.00012 2.09451 A70 2.08705 -0.00007 -0.00016 -0.00025 -0.00041 2.08664 A71 2.10175 0.00005 0.00000 0.00028 0.00029 2.10204 A72 2.06997 0.00010 0.00019 0.00020 0.00039 2.07036 A73 2.07633 -0.00005 0.00005 -0.00021 -0.00016 2.07618 A74 2.13688 -0.00005 -0.00024 0.00001 -0.00023 2.13665 A75 2.06256 0.00002 0.00016 -0.00002 0.00014 2.06270 A76 2.10070 -0.00007 -0.00027 -0.00020 -0.00047 2.10023 A77 2.11993 0.00005 0.00011 0.00022 0.00033 2.12025 A78 2.08242 0.00002 -0.00008 0.00009 0.00001 2.08243 A79 2.11950 0.00004 0.00012 0.00019 0.00031 2.11981 A80 2.08126 -0.00006 -0.00004 -0.00028 -0.00032 2.08095 A81 2.08290 -0.00001 -0.00005 0.00019 0.00014 2.08304 A82 2.05317 -0.00004 -0.00012 -0.00001 -0.00014 2.05303 A83 2.14710 0.00005 0.00018 -0.00017 0.00001 2.14711 A84 3.14411 -0.00028 -0.00258 -0.00421 -0.00678 3.13732 A85 3.14157 0.00007 0.00207 -0.00222 -0.00016 3.14141 D1 -0.00088 0.00011 0.00260 -0.00165 0.00095 0.00007 D2 3.11436 0.00004 0.00030 0.00140 0.00170 3.11606 D3 0.00917 -0.00013 -0.00245 0.00059 -0.00186 0.00731 D4 -3.11188 -0.00003 -0.00065 0.00068 0.00003 -3.11185 D5 1.26693 -0.00017 -0.00690 -0.00032 -0.00722 1.25971 D6 -0.83908 -0.00034 -0.00806 0.00125 -0.00680 -0.84588 D7 -2.93805 -0.00000 -0.00714 0.00064 -0.00651 -2.94455 D8 0.00388 -0.00003 -0.00034 0.00008 -0.00026 0.00362 D9 3.10734 -0.00000 -0.00154 0.00164 0.00010 3.10743 D10 -0.00549 0.00006 0.00022 0.00085 0.00107 -0.00441 D11 -3.13344 -0.00005 0.00010 -0.00198 -0.00188 -3.13532 D12 -3.10468 0.00002 0.00160 -0.00093 0.00068 -3.10400 D13 0.05055 -0.00008 0.00148 -0.00375 -0.00228 0.04827 D14 -1.57378 -0.00006 -0.00240 0.00095 -0.00145 -1.57523 D15 2.56132 0.00005 -0.00239 0.00233 -0.00006 2.56126 D16 0.52105 0.00001 -0.00232 0.00168 -0.00065 0.52040 D17 1.52135 -0.00005 -0.00392 0.00286 -0.00105 1.52030 D18 -0.62673 0.00007 -0.00391 0.00425 0.00033 -0.62640 D19 -2.66700 0.00003 -0.00385 0.00359 -0.00026 -2.66726 D20 -0.00116 -0.00001 0.00036 -0.00099 -0.00063 -0.00180 D21 3.13297 0.00001 -0.00016 0.00029 0.00013 3.13310 D22 -0.00197 0.00004 -0.00024 0.00148 0.00124 -0.00073 D23 -3.13596 0.00002 0.00030 0.00017 0.00047 -3.13549 D24 0.00437 -0.00005 0.00000 -0.00133 -0.00133 0.00304 D25 3.13172 0.00005 0.00013 0.00162 0.00175 3.13347 D26 -0.00773 -0.00006 -0.00199 0.00224 0.00024 -0.00749 D27 -3.12266 0.00001 0.00038 -0.00090 -0.00053 -3.12319 D28 0.01519 -0.00005 0.00006 -0.00179 -0.00174 0.01345 D29 -3.14098 -0.00002 0.00011 -0.00131 -0.00120 3.14100 D30 0.90845 0.00008 0.00328 0.00233 0.00560 0.91406 D31 3.02563 0.00022 0.00440 0.00081 0.00521 3.03085 D32 -1.14304 -0.00012 0.00347 0.00077 0.00424 -1.13881 D33 3.04007 0.00001 0.00373 0.00101 0.00474 3.04481 D34 -1.12594 0.00015 0.00486 -0.00051 0.00435 -1.12159 D35 0.98857 -0.00019 0.00392 -0.00055 0.00338 0.99195 D36 -1.15420 0.00006 0.00348 0.00159 0.00507 -1.14914 D37 0.96297 0.00020 0.00461 0.00007 0.00468 0.96765 D38 3.07748 -0.00014 0.00367 0.00003 0.00370 3.08119 D39 -1.05039 -0.00009 -0.00358 0.00055 -0.00303 -1.05342 D40 1.07865 -0.00022 -0.00200 -0.00186 -0.00386 1.07480 D41 -3.14093 -0.00008 -0.00219 -0.00133 -0.00352 3.13874 D42 3.12132 0.00001 -0.00464 0.00191 -0.00273 3.11859 D43 -1.03282 -0.00012 -0.00306 -0.00050 -0.00356 -1.03638 D44 1.03078 0.00002 -0.00325 0.00002 -0.00322 1.02756 D45 1.01461 -0.00002 -0.00407 0.00185 -0.00222 1.01238 D46 -3.13953 -0.00016 -0.00250 -0.00056 -0.00305 3.14060 D47 -1.07593 -0.00001 -0.00268 -0.00004 -0.00272 -1.07865 D48 -0.00481 -0.00008 -0.00966 -0.00202 -0.01168 -0.01649 D49 -3.12816 -0.00018 -0.01229 -0.00071 -0.01300 -3.14116 D50 2.07578 -0.00018 -0.00950 -0.00153 -0.01103 2.06475 D51 -1.04757 -0.00028 -0.01213 -0.00022 -0.01235 -1.05991 D52 -2.10396 -0.00013 -0.00961 -0.00211 -0.01172 -2.11568 D53 1.05588 -0.00023 -0.01223 -0.00080 -0.01304 1.04284 D54 1.00671 0.00014 0.00190 -0.00362 -0.00171 1.00500 D55 3.10245 0.00013 0.00197 -0.00375 -0.00178 3.10067 D56 -1.09017 0.00018 0.00193 -0.00292 -0.00098 -1.09115 D57 -1.13139 -0.00011 -0.00047 -0.00083 -0.00130 -1.13269 D58 0.96435 -0.00011 -0.00041 -0.00096 -0.00137 0.96298 D59 3.05491 -0.00007 -0.00044 -0.00013 -0.00057 3.05434 D60 3.08689 -0.00007 0.00050 -0.00257 -0.00207 3.08482 D61 -1.10055 -0.00008 0.00056 -0.00270 -0.00214 -1.10270 D62 0.99001 -0.00003 0.00053 -0.00187 -0.00134 0.98866 D63 2.38176 -0.00010 -0.00237 -0.00416 -0.00653 2.37523 D64 -0.78888 -0.00018 -0.00494 -0.00075 -0.00568 -0.79456 D65 -1.75248 -0.00004 -0.00132 -0.00542 -0.00674 -1.75922 D66 1.36007 -0.00011 -0.00389 -0.00201 -0.00590 1.35418 D67 0.32070 -0.00006 -0.00224 -0.00373 -0.00597 0.31472 D68 -2.84994 -0.00013 -0.00481 -0.00032 -0.00513 -2.85507 D69 -0.01554 0.00013 0.00190 0.00051 0.00241 -0.01313 D70 -3.14142 0.00010 0.00184 -0.00000 0.00184 -3.13958 D71 3.10338 0.00002 -0.00008 0.00042 0.00034 3.10372 D72 -0.02250 -0.00001 -0.00013 -0.00010 -0.00023 -0.02273 D73 2.86692 -0.00000 -0.00082 0.00117 0.00035 2.86728 D74 -0.27565 -0.00001 -0.00109 0.00105 -0.00004 -0.27569 D75 -0.29120 0.00002 -0.00075 0.00171 0.00096 -0.29024 D76 2.84941 0.00001 -0.00102 0.00159 0.00057 2.84998 D77 3.13024 -0.00002 -0.00044 -0.00022 -0.00066 3.12959 D78 -0.03024 -0.00002 -0.00031 -0.00069 -0.00100 -0.03124 D79 -0.01038 -0.00001 -0.00017 -0.00010 -0.00027 -0.01065 D80 3.11232 -0.00001 -0.00004 -0.00058 -0.00062 3.11171 D81 -3.13334 0.00001 0.00038 0.00027 0.00064 -3.13269 D82 -0.00013 0.00002 0.00024 0.00066 0.00090 0.00077 D83 0.00730 0.00001 0.00011 0.00016 0.00027 0.00756 D84 3.14050 0.00001 -0.00002 0.00055 0.00053 3.14103 D85 0.00632 0.00000 0.00011 -0.00010 0.00000 0.00632 D86 3.13829 0.00000 0.00017 -0.00019 -0.00002 3.13827 D87 -3.11662 0.00001 -0.00002 0.00037 0.00035 -3.11627 D88 0.01535 0.00001 0.00004 0.00028 0.00032 0.01567 D89 3.13888 0.00001 0.00017 0.00023 0.00040 3.13928 D90 0.00093 0.00000 0.00002 0.00026 0.00028 0.00121 D91 0.00688 0.00001 0.00011 0.00030 0.00042 0.00729 D92 -3.13107 0.00000 -0.00004 0.00034 0.00030 -3.13078 D93 3.14127 -0.00001 -0.00023 -0.00018 -0.00040 3.14087 D94 0.00317 -0.00001 -0.00008 -0.00044 -0.00052 0.00265 D95 -0.00397 -0.00000 -0.00007 -0.00021 -0.00029 -0.00425 D96 3.14112 -0.00001 0.00007 -0.00048 -0.00041 3.14071 D97 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00020 D98 -3.13338 -0.00000 0.00015 -0.00039 -0.00025 -3.13362 D99 3.13788 0.00000 -0.00014 0.00027 0.00013 3.13800 D100 0.00471 -0.00000 -0.00000 -0.00012 -0.00013 0.00459 D101 -3.12490 -0.00003 -0.00084 0.00031 -0.00053 -3.12543 D102 0.01661 -0.00009 -0.00144 -0.00055 -0.00199 0.01462 D103 -0.00056 0.00007 0.00164 -0.00092 0.00071 0.00016 D104 3.14095 0.00001 0.00104 -0.00179 -0.00075 3.14020 D105 -0.01179 -0.00014 -0.00083 -0.00141 -0.00223 -0.01403 D106 3.12468 0.00005 0.00078 -0.00003 0.00075 3.12543 D107 -3.13569 -0.00024 -0.00338 -0.00014 -0.00351 -3.13921 D108 0.00078 -0.00005 -0.00177 0.00124 -0.00053 0.00025 D109 3.14140 -0.00003 -0.00056 0.00028 -0.00028 3.14112 D110 -0.00020 -0.00003 -0.00041 0.00015 -0.00027 -0.00047 D111 -0.00011 0.00003 0.00004 0.00115 0.00119 0.00109 D112 3.14147 0.00003 0.00019 0.00102 0.00121 -3.14050 D113 -3.14083 -0.00003 -0.00064 0.00025 -0.00039 -3.14122 D114 -0.00014 0.00002 0.00020 -0.00008 0.00013 -0.00002 D115 0.00077 -0.00003 -0.00079 0.00038 -0.00040 0.00037 D116 3.14146 0.00001 0.00005 0.00006 0.00011 3.14157 D117 -0.00056 0.00004 0.00068 -0.00009 0.00059 0.00004 D118 3.14122 0.00008 0.00125 -0.00001 0.00124 -3.14073 D119 -3.14123 -0.00000 -0.00017 0.00024 0.00007 -3.14116 D120 0.00054 0.00004 0.00039 0.00032 0.00071 0.00126 D121 3.13633 0.00018 0.00219 0.00061 0.00281 3.13914 D122 -0.00022 -0.00000 0.00061 -0.00074 -0.00013 -0.00035 D123 -0.00544 0.00015 0.00164 0.00053 0.00218 -0.00326 D124 3.14120 -0.00004 0.00006 -0.00082 -0.00076 3.14044 Item Value Threshold Converged? Maximum Force 0.000997 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.062573 0.000006 NO RMS Displacement 0.014331 0.000004 NO Predicted change in Energy=-2.263362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970796 7.956109 6.684721 2 9 0 -2.006207 10.811055 2.800445 3 9 0 2.378444 9.376726 -0.041846 4 8 0 1.076773 8.424441 4.469244 5 7 0 1.116792 11.190389 5.099775 6 7 0 2.109719 10.915064 5.969587 7 7 0 2.722209 12.583042 4.570470 8 7 0 -0.489228 7.385333 6.487938 9 7 0 3.771522 4.241093 11.980175 10 6 0 3.045786 11.775440 5.612127 11 6 0 1.499344 12.181120 4.274578 12 6 0 -0.111507 10.431052 5.113962 13 6 0 -0.059490 9.192780 4.179220 14 6 0 -1.356943 8.342004 4.374643 15 6 0 -1.372124 7.120382 3.448724 16 6 0 -1.477453 7.889839 5.803065 17 6 0 -2.187918 7.260976 8.041135 18 6 0 -0.865231 7.029477 7.764412 19 6 0 2.988048 4.715228 11.264436 20 6 0 0.124918 6.442505 8.676930 21 6 0 -0.113214 6.368876 10.056699 22 6 0 0.819578 5.801118 10.908162 23 6 0 2.021164 5.299492 10.389186 24 6 0 2.274603 5.375349 9.013615 25 6 0 1.332228 5.942396 8.170609 26 6 0 0.061613 9.648899 2.730779 27 6 0 1.178726 9.296897 1.973001 28 6 0 1.291673 9.731315 0.661648 29 6 0 0.325276 10.516309 0.053178 30 6 0 -0.793916 10.874666 0.797015 31 6 0 -0.904844 10.440058 2.107338 32 1 0 3.995530 11.824729 6.127659 33 1 0 0.862725 12.575878 3.494943 34 1 0 0.905123 7.989992 5.327168 35 1 0 -2.215967 8.977660 4.141797 36 1 0 -2.738459 7.044814 8.945447 37 1 0 -1.028492 6.774543 10.475257 38 1 0 0.628583 5.751044 11.974652 39 1 0 3.205063 4.987663 8.612948 40 1 0 1.523360 5.995311 7.104652 41 1 0 1.954109 8.685143 2.416942 42 1 0 0.448225 10.837258 -0.975029 43 1 0 -1.582689 11.486606 0.373505 44 1 0 -0.936623 11.087979 4.833483 45 1 0 -0.260008 10.105019 6.144926 46 1 0 -0.489601 6.501553 3.626474 47 1 0 -2.265294 6.516612 3.628855 48 1 0 -1.374489 7.431777 2.401315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710868 5.418587 0.000000 4 O 4.637940 4.240941 4.790734 0.000000 5 N 5.448027 3.896657 5.596196 2.837189 0.000000 6 N 5.922707 5.195683 6.210960 3.085646 1.348435 7 N 7.634715 5.350779 5.627796 4.473440 2.190207 8 N 2.553956 5.256844 7.404544 2.758121 4.357149 9 N 9.343556 12.681246 13.147030 9.009781 10.133124 10 C 7.206733 5.861589 6.177911 4.051221 2.079857 11 C 6.606183 4.042157 5.221969 3.785380 1.344933 12 C 4.094894 3.014407 5.821839 2.419537 1.444131 13 C 4.035169 2.882627 4.877987 1.401982 2.494294 14 C 2.844274 2.999310 5.876150 2.436948 3.841677 15 C 3.704844 3.800446 5.598386 2.956201 5.048329 16 C 1.735449 4.222418 7.158335 2.930690 4.256566 17 C 1.713467 6.332528 9.521693 4.976973 5.917178 18 C 2.541217 6.343747 8.773179 4.071294 5.323710 19 C 8.184432 11.564637 12.244721 7.974075 9.134131 20 C 3.980369 7.626204 9.471277 4.747496 6.026794 21 C 4.696310 8.716054 10.827563 6.071332 7.023603 22 C 6.070287 9.940805 11.624014 6.957560 7.929056 23 C 6.760203 10.207156 11.205263 6.760391 7.968589 24 C 6.292717 9.299232 9.900665 5.602059 7.104461 25 C 4.977843 7.980455 8.962902 4.463845 6.084231 26 C 5.262575 2.373044 3.623429 2.356291 3.016909 27 C 6.420012 3.622311 2.346339 2.646281 3.655936 28 C 7.589295 4.076310 1.342277 4.031363 4.675088 29 C 7.835565 3.615269 2.350144 4.943916 5.152575 30 C 6.922561 2.342526 3.607129 4.794616 4.718499 31 C 5.602731 1.353158 4.065667 3.683493 3.688454 32 H 7.987880 6.936767 6.831579 4.778226 3.121868 33 H 6.798002 3.439142 5.004084 4.269603 2.135326 34 H 4.106927 4.776879 5.737597 0.976854 3.215440 35 H 2.842498 2.281351 6.226615 3.354908 4.113536 36 H 2.448535 7.244433 10.601506 6.041171 6.843825 37 H 4.420047 8.726517 11.357290 6.574686 7.279955 38 H 6.767660 10.803329 12.672956 7.979917 8.780020 39 H 7.118355 9.739324 9.739232 5.788899 7.428127 40 H 4.921231 7.360396 7.952205 3.611853 5.583337 41 H 6.557447 4.511172 2.589206 2.247137 3.764963 42 H 8.869187 4.503235 2.594173 5.988060 6.121677 43 H 7.363606 2.554560 4.507182 5.764085 5.450925 44 H 4.168159 2.313859 6.138965 3.358701 2.073141 45 H 3.501080 3.838392 6.765204 2.723827 2.041065 46 H 4.198207 4.642653 5.472557 2.619406 5.170716 47 H 3.450827 4.381282 6.574085 3.938969 5.953680 48 H 4.601161 3.460909 4.882250 3.357141 5.255029 6 7 8 9 10 6 N 0.000000 7 N 2.261597 0.000000 8 N 4.413866 6.403607 0.000000 9 N 9.134038 11.206824 7.629213 0.000000 10 C 1.320699 1.357193 5.704069 9.891669 0.000000 11 C 2.201933 1.320792 5.643842 11.295266 2.084489 12 C 2.429034 3.599498 3.362572 10.026883 3.467570 13 C 3.298051 4.402817 2.963396 10.002538 4.285567 14 C 4.602415 5.887634 2.476725 10.048022 5.718729 15 C 5.733898 6.918274 3.175930 10.369815 6.772577 16 C 4.695478 6.417367 1.303904 8.889419 5.966074 17 C 6.009439 8.029897 2.305089 7.755685 7.326126 18 C 5.212438 7.342552 1.377460 6.859098 6.515562 19 C 8.200297 10.333555 6.483505 1.162290 9.044254 20 C 5.592220 7.830397 2.461256 5.390303 6.809161 21 C 6.504902 8.760947 3.729695 4.828912 7.678830 22 C 7.225402 9.475275 4.874535 3.506688 8.288336 23 C 7.146702 9.348744 5.086505 2.591372 8.112215 24 C 6.323112 8.478958 4.249452 3.511094 7.288759 25 C 5.493307 7.680575 2.868998 4.832947 6.595947 26 C 4.035813 4.367199 4.420792 11.338391 4.661505 27 C 4.411112 4.464071 5.178881 11.507706 4.782502 28 C 5.499515 5.045559 6.528468 12.821905 5.635831 29 C 6.192506 5.515668 7.202262 13.910723 6.315734 30 C 5.931966 5.433290 6.682431 13.780805 6.224147 31 C 4.922416 4.880052 5.356654 12.560593 5.447409 32 H 2.099705 2.149703 6.320687 9.581945 1.081766 33 H 3.230659 2.148136 6.142276 12.244546 3.144666 34 H 3.227971 4.997049 1.912384 8.156775 4.358125 35 H 5.079951 6.129284 3.319866 10.941904 6.138036 36 H 6.880364 8.923636 3.348782 7.710400 8.182134 37 H 6.877016 9.092466 4.069715 5.632342 8.078289 38 H 8.057399 10.289868 5.833046 3.486839 9.089442 39 H 6.581886 8.617689 4.890018 3.495205 7.423221 40 H 5.082928 7.159435 2.522500 5.648207 6.160787 41 H 4.197385 4.518990 4.922642 10.700841 4.577215 42 H 7.141029 6.242701 8.275897 14.912780 7.142697 43 H 6.728794 6.111369 7.443279 14.692850 6.996382 44 H 3.255891 3.961242 4.080070 10.960004 4.115637 45 H 2.510482 4.184869 2.750798 9.202662 3.741985 46 H 5.632559 6.942000 2.994837 9.646303 6.652493 47 H 6.630697 7.909702 3.476125 10.552994 7.732800 48 H 6.083219 6.929913 4.181667 11.332099 6.979652 11 12 13 14 15 11 C 0.000000 12 C 2.522329 0.000000 13 C 3.371829 1.552341 0.000000 14 C 4.786147 2.542012 1.563776 0.000000 15 C 5.876940 3.914423 2.559583 1.532944 0.000000 16 C 5.441754 2.966216 2.518957 1.503118 2.479128 17 C 7.210455 4.788445 4.814193 3.911816 4.666425 18 C 6.656544 4.377636 4.264118 3.668111 4.346305 19 C 10.335081 8.950208 8.918310 8.916372 9.267212 20 C 7.362163 5.353423 5.275169 4.930890 5.480400 21 C 8.355564 6.397807 6.520895 6.142137 6.768674 22 C 9.228810 7.475023 7.586487 7.340314 7.885888 23 C 9.220495 7.662192 7.619087 7.539443 7.937257 24 C 8.329347 6.816227 6.587272 6.596152 6.878355 25 C 7.357218 5.619208 5.332266 5.234417 5.567528 26 C 3.295835 2.514218 1.523382 2.534278 2.994067 27 C 3.703889 3.580034 2.532079 3.620680 3.663579 28 C 4.370118 4.720343 3.806439 4.767776 4.656240 29 C 4.687244 5.080313 4.350173 5.121770 5.093449 30 C 4.365697 4.393006 3.848043 4.419366 4.632551 31 C 3.675370 3.109542 2.561840 3.122002 3.610805 32 H 3.129196 4.453950 5.212174 6.622039 7.623600 33 H 1.081179 2.858431 3.572683 4.860709 5.895686 34 H 4.361949 2.652879 1.922229 2.479548 3.077439 35 H 4.907476 2.736093 2.167503 1.093708 2.154507 36 H 8.133734 5.748718 5.874312 4.948084 5.664498 37 H 8.606361 6.553962 6.813730 6.307322 7.043427 38 H 10.069521 8.337823 8.549138 8.271368 8.863936 39 H 8.571858 7.271384 6.928078 7.072958 7.222766 40 H 6.802508 5.129467 4.613824 4.610429 4.797439 41 H 3.984905 3.819539 2.723582 3.861787 3.817967 42 H 5.519890 6.128140 5.434001 6.172837 6.057922 43 H 5.019925 5.074495 4.697366 5.093976 5.344644 44 H 2.727868 1.091347 2.188424 2.815597 4.224813 45 H 3.302077 1.091438 2.176323 2.728624 4.173052 46 H 6.052555 4.218594 2.780869 2.167787 1.092425 47 H 6.831991 4.708203 3.511460 2.171027 1.093041 48 H 5.858693 4.236652 2.826889 2.173211 1.092721 16 17 18 19 20 16 C 0.000000 17 C 2.430882 0.000000 18 C 2.227537 1.371010 0.000000 19 C 7.735983 6.607657 5.696813 0.000000 20 C 3.594644 2.534431 1.468884 4.228025 0.000000 21 C 4.718885 3.027002 2.501300 3.716316 1.402102 22 C 5.975042 4.404096 3.772349 2.451193 2.423289 23 C 6.323189 5.203570 4.267735 1.429088 2.798937 24 C 5.541499 4.941195 3.762341 2.451726 2.423495 25 C 4.158377 3.761229 2.485069 3.717452 1.401452 26 C 3.860305 6.241990 5.749597 10.282433 6.755862 27 C 4.868725 7.231979 6.546709 10.516469 7.362114 28 C 6.123174 8.524491 7.899457 11.851495 8.741986 29 C 6.573384 8.984476 8.546253 12.900977 9.539660 30 C 5.868300 8.214576 7.958340 12.720410 9.087428 31 C 4.526577 6.852940 6.605764 11.479579 7.758890 32 H 6.748500 7.919865 7.021424 8.828732 7.102728 33 H 5.723882 7.630365 7.209491 11.254859 8.063226 34 H 2.431702 4.178993 3.161788 7.093222 3.771516 35 H 2.118624 4.260590 4.329346 9.797045 5.698612 36 H 3.489809 1.080556 2.214511 6.602845 2.938333 37 H 4.824400 2.739679 2.727697 4.582158 2.162079 38 H 6.862821 5.068050 4.646719 2.672900 3.406871 39 H 6.184175 5.880406 4.632097 2.674267 3.407045 40 H 3.779979 4.031438 2.685173 4.592138 2.151205 41 H 4.886097 7.128547 6.267802 9.752303 6.896579 42 H 7.637936 10.051380 9.623003 13.918853 10.610310 43 H 6.513673 8.775808 8.660615 13.614536 9.864367 44 H 3.385364 5.147885 5.006683 9.867733 6.122040 45 H 2.550698 3.924414 3.528170 8.112281 4.469140 46 H 2.764188 4.790640 4.188357 8.580412 5.088047 47 H 2.689542 4.475297 4.396139 9.441647 5.585845 48 H 3.433995 5.700738 5.402222 10.245306 6.527650 21 22 23 24 25 21 C 0.000000 22 C 1.384717 0.000000 23 C 2.410332 1.401704 0.000000 24 C 2.788690 2.426455 1.400779 0.000000 25 C 2.414233 2.788721 2.410403 1.385739 0.000000 26 C 8.028587 9.069152 9.022659 7.914201 6.704057 27 C 8.694170 9.601383 9.355272 8.133249 7.048872 28 C 10.077037 10.984551 10.714392 9.470794 8.410829 29 C 10.838077 11.845170 11.701465 10.512791 9.371624 30 C 10.320234 11.427140 11.446265 10.352333 9.122372 31 C 8.966245 10.096925 10.177227 9.135471 7.873800 32 H 7.879433 8.320082 8.039742 7.272196 6.772641 33 H 9.084931 10.042661 10.090508 9.181327 8.129291 34 H 5.102302 5.995496 5.840236 4.722470 3.529904 35 H 6.798043 8.067753 8.397146 7.541649 6.167158 36 H 2.929792 4.249548 5.271104 5.284179 4.287911 37 H 1.085123 2.133149 3.388744 3.873575 3.402480 38 H 2.147213 1.084614 2.157982 3.408559 3.873303 39 H 3.873387 3.408850 2.157284 1.084708 2.148184 40 H 3.395955 3.872946 3.394133 2.143096 1.084250 41 H 8.246502 9.039113 8.661628 7.387391 6.404224 42 H 11.915564 12.911655 12.739166 11.530009 10.410756 43 H 11.050555 12.209614 12.311865 11.263999 10.001492 44 H 7.087307 8.242382 8.551077 7.773006 6.539199 45 H 5.411310 6.509799 6.805187 6.084686 4.895512 46 H 6.442597 7.431523 7.313218 6.158770 4.927564 47 H 6.780152 7.938305 8.096739 7.135039 5.822321 48 H 7.831059 8.935291 8.937739 7.827342 6.544412 26 27 28 29 30 26 C 0.000000 27 C 1.395018 0.000000 28 C 2.408557 1.386045 0.000000 29 C 2.826919 2.429210 1.385776 0.000000 30 C 2.444152 2.786326 2.382280 1.390793 0.000000 31 C 1.395941 2.380363 2.723422 2.395534 1.384967 32 H 5.634602 5.620098 6.447519 7.216789 7.228913 33 H 3.129367 3.628757 4.037709 4.046780 3.594078 34 H 3.194482 3.610166 4.994868 5.876519 5.632971 35 H 2.762046 4.040981 4.998297 5.053926 4.099808 36 H 7.296831 8.308502 9.595862 10.025478 9.211186 37 H 8.332298 9.139062 10.508691 11.155862 10.513534 38 H 10.048080 10.625853 12.011091 12.842169 12.377987 39 H 8.136849 8.170951 9.454442 10.589087 10.570593 40 H 5.883550 6.111717 7.451422 8.461567 8.304465 41 H 2.146825 1.082841 2.148104 3.404944 3.869084 42 H 3.910841 3.405469 2.147843 1.084128 2.164359 43 H 3.411399 3.870223 3.380242 2.164352 1.084433 44 H 2.736566 3.983094 4.920371 4.976999 4.044619 45 H 3.459463 4.486421 5.710841 6.133605 5.429324 46 H 3.318417 3.651197 4.732282 5.436059 5.217525 47 H 4.004029 4.725792 5.638319 5.957692 5.401564 48 H 2.662060 3.190773 3.927179 4.232882 3.842437 31 32 33 34 35 31 C 0.000000 32 H 6.487986 0.000000 33 H 3.100238 4.160515 0.000000 34 H 4.432394 4.989650 4.938542 0.000000 35 H 2.827839 7.115627 4.779533 3.481637 0.000000 36 H 7.851723 8.725486 8.559742 5.221206 5.204223 37 H 9.136376 8.345465 9.271299 5.631963 6.810032 38 H 11.031870 9.078178 10.887546 7.019858 8.936226 39 H 9.430956 7.317580 9.447832 5.009995 8.080769 40 H 7.115132 6.406891 7.534606 2.742337 5.626320 41 H 3.368856 5.271984 4.182227 3.170650 4.522192 42 H 3.389623 8.000415 4.814069 6.930611 6.061182 43 H 2.135630 8.021293 4.112170 6.553953 4.571201 44 H 2.802264 5.152069 2.691317 3.637757 2.562928 45 H 4.102460 4.589913 3.793163 2.549430 3.018152 46 H 4.241701 7.396522 6.224429 2.655761 3.062189 47 H 4.422586 8.580096 6.820347 3.886729 2.514418 48 H 3.058880 7.875327 5.715148 3.750847 2.475301 36 37 38 39 40 36 H 0.000000 37 H 2.310271 0.000000 38 H 4.710297 2.457973 0.000000 39 H 6.298244 4.958238 4.303726 0.000000 40 H 4.759525 4.298853 4.957539 2.473548 0.000000 41 H 8.205622 8.802428 10.085424 7.323028 5.421749 42 H 11.088436 12.239093 13.913890 11.564913 9.480591 43 H 9.723349 11.160470 13.129091 11.534612 9.225519 44 H 6.041692 7.102379 9.051466 8.285637 6.094669 45 H 4.832234 5.516739 7.330239 6.654711 4.581612 46 H 5.800342 6.875374 8.456103 6.388062 4.050434 47 H 5.363677 6.962000 8.866394 7.556698 5.167864 48 H 6.695955 8.108034 9.924009 8.095084 5.708094 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953057 2.522857 0.000000 44 H 4.468738 5.976577 4.524126 0.000000 45 H 4.562479 7.192463 6.080096 1.773105 0.000000 46 H 3.493244 6.391532 6.052059 4.763613 4.402304 47 H 4.896388 6.872183 5.980309 4.910590 4.819590 48 H 3.556787 5.130232 4.538392 4.413047 4.733171 46 47 48 46 H 0.000000 47 H 1.775758 0.000000 48 H 1.774643 1.771416 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304987 0.0726069 0.0656354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5304117812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000989 0.003760 -0.005576 Rot= 1.000000 -0.000169 0.000072 0.000073 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1333 709. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74763822 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082904 -0.000057338 0.000016880 2 9 -0.000034262 0.000090672 0.000049870 3 9 -0.000100714 0.000037513 0.000055592 4 8 -0.000104607 0.000104742 -0.000120286 5 7 -0.000183780 -0.000260532 -0.000036822 6 7 -0.000004442 0.000200423 -0.000135224 7 7 -0.000147022 -0.000080124 0.000164573 8 7 -0.000054013 -0.000170446 0.000068876 9 7 0.000045529 -0.000054334 -0.000136481 10 6 0.000338371 -0.000029855 0.000049225 11 6 -0.000021754 0.000131679 -0.000073416 12 6 0.000044827 0.000173912 0.000033200 13 6 0.000200004 -0.000192474 0.000139646 14 6 0.000033037 -0.000019654 0.000066278 15 6 -0.000038374 0.000006211 -0.000008657 16 6 -0.000107198 0.000059572 -0.000028199 17 6 -0.000005425 0.000000500 0.000120001 18 6 -0.000068124 0.000047864 -0.000017055 19 6 -0.000147508 0.000124074 0.000251624 20 6 -0.000035576 0.000018611 -0.000003226 21 6 0.000029161 -0.000036358 0.000092312 22 6 -0.000119108 0.000051752 0.000007138 23 6 0.000165201 -0.000096071 -0.000145481 24 6 -0.000081347 0.000045128 -0.000060586 25 6 0.000110608 -0.000037877 -0.000030457 26 6 0.000068036 0.000037686 -0.000021774 27 6 -0.000010577 0.000010690 0.000033722 28 6 0.000147707 -0.000053515 -0.000144078 29 6 -0.000036324 0.000032409 0.000037347 30 6 -0.000000738 -0.000001266 0.000020720 31 6 0.000067975 -0.000050987 -0.000089092 32 1 0.000018358 0.000003786 0.000019058 33 1 -0.000007651 -0.000043371 -0.000022496 34 1 -0.000014833 0.000072621 -0.000152369 35 1 0.000017510 -0.000061696 -0.000012955 36 1 -0.000010703 -0.000002381 0.000015537 37 1 0.000001859 -0.000004986 0.000015489 38 1 -0.000011782 -0.000002014 0.000019050 39 1 0.000022889 -0.000009706 -0.000020210 40 1 0.000005958 -0.000006392 0.000000340 41 1 -0.000013424 0.000001072 0.000027193 42 1 0.000014719 -0.000005518 -0.000005203 43 1 -0.000009850 -0.000000426 0.000008686 44 1 -0.000038748 -0.000011885 -0.000030704 45 1 -0.000053336 0.000023459 -0.000004005 46 1 0.000017288 0.000015007 0.000012418 47 1 0.000023759 0.000014311 0.000003276 48 1 0.000005520 -0.000014488 -0.000029276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338371 RMS 0.000083395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314261 RMS 0.000063359 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= -2.05D-05 DEPred=-2.26D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 3.5676D-01 1.2459D-01 Trust test= 9.08D-01 RLast= 4.15D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00331 0.00612 0.00739 0.00795 Eigenvalues --- 0.01103 0.01176 0.01309 0.01503 0.01659 Eigenvalues --- 0.01711 0.01761 0.01801 0.01937 0.02012 Eigenvalues --- 0.02076 0.02080 0.02140 0.02144 0.02150 Eigenvalues --- 0.02182 0.02183 0.02189 0.02196 0.02213 Eigenvalues --- 0.02218 0.02220 0.02236 0.02244 0.02252 Eigenvalues --- 0.02265 0.02269 0.02287 0.02373 0.02478 Eigenvalues --- 0.02506 0.02543 0.03192 0.04169 0.04509 Eigenvalues --- 0.05000 0.05403 0.05492 0.05584 0.05626 Eigenvalues --- 0.05903 0.06816 0.07324 0.09588 0.12720 Eigenvalues --- 0.15613 0.15850 0.15966 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16030 0.16077 0.16841 Eigenvalues --- 0.18374 0.18777 0.20712 0.21973 0.21984 Eigenvalues --- 0.22366 0.22851 0.23232 0.23526 0.23647 Eigenvalues --- 0.23812 0.24086 0.24557 0.24930 0.24958 Eigenvalues --- 0.24989 0.24999 0.25000 0.25165 0.25332 Eigenvalues --- 0.26197 0.27368 0.28210 0.29182 0.29548 Eigenvalues --- 0.30642 0.31627 0.33457 0.34384 0.34451 Eigenvalues --- 0.34514 0.34576 0.34603 0.34765 0.35328 Eigenvalues --- 0.35419 0.35426 0.35453 0.35481 0.35500 Eigenvalues --- 0.35622 0.35766 0.35839 0.35861 0.35966 Eigenvalues --- 0.37539 0.38733 0.41017 0.41718 0.42449 Eigenvalues --- 0.43010 0.43159 0.44717 0.45504 0.46325 Eigenvalues --- 0.46732 0.46757 0.47002 0.47089 0.47623 Eigenvalues --- 0.47754 0.48116 0.48347 0.49650 0.52136 Eigenvalues --- 0.52444 0.53847 0.54402 0.56764 0.59515 Eigenvalues --- 0.63249 0.64437 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.22543753D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81692 0.06598 3.00000 -0.93397 -0.63008 RFO-DIIS coefs: -0.45482 -0.86404 Iteration 1 RMS(Cart)= 0.00536454 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27952 0.00002 0.00019 -0.00046 -0.00027 3.27925 R2 3.23798 -0.00000 -0.00009 0.00028 0.00020 3.23818 R3 2.55710 0.00008 -0.00008 0.00029 0.00020 2.55730 R4 2.53654 -0.00012 0.00008 -0.00049 -0.00040 2.53613 R5 2.64936 -0.00025 0.00005 -0.00094 -0.00089 2.64847 R6 1.84599 -0.00016 -0.00007 0.00011 0.00004 1.84603 R7 2.54817 0.00008 0.00013 -0.00018 -0.00005 2.54812 R8 2.54155 0.00004 -0.00010 0.00018 0.00008 2.54164 R9 2.72901 -0.00005 0.00020 -0.00084 -0.00064 2.72837 R10 2.49576 0.00003 -0.00001 0.00006 0.00005 2.49580 R11 2.56472 -0.00002 0.00007 -0.00014 -0.00008 2.56465 R12 2.49593 0.00006 0.00018 -0.00040 -0.00022 2.49572 R13 2.46402 0.00007 0.00001 0.00009 0.00010 2.46412 R14 2.60302 0.00006 0.00010 -0.00010 -0.00001 2.60302 R15 2.19641 -0.00003 0.00006 -0.00015 -0.00010 2.19631 R16 2.04424 0.00003 0.00004 -0.00001 0.00002 2.04427 R17 2.04313 0.00001 -0.00003 0.00011 0.00007 2.04320 R18 2.93350 0.00006 0.00015 -0.00044 -0.00029 2.93321 R19 2.06235 0.00003 -0.00010 0.00017 0.00007 2.06242 R20 2.06252 -0.00000 -0.00009 0.00024 0.00014 2.06266 R21 2.95511 0.00022 0.00019 -0.00101 -0.00082 2.95428 R22 2.87877 0.00006 0.00005 -0.00025 -0.00020 2.87857 R23 2.89684 -0.00000 -0.00003 -0.00009 -0.00012 2.89673 R24 2.84048 0.00021 0.00018 -0.00013 0.00005 2.84053 R25 2.06681 -0.00005 -0.00009 0.00021 0.00013 2.06694 R26 2.06438 0.00001 0.00001 0.00000 0.00001 2.06440 R27 2.06555 -0.00003 -0.00006 0.00007 0.00000 2.06555 R28 2.06494 0.00002 0.00003 0.00004 0.00007 2.06501 R29 2.59083 -0.00004 -0.00002 -0.00004 -0.00006 2.59077 R30 2.04195 0.00002 0.00004 -0.00003 0.00000 2.04196 R31 2.77579 -0.00001 0.00001 -0.00008 -0.00007 2.77572 R32 2.70058 -0.00003 -0.00014 0.00024 0.00009 2.70068 R33 2.64959 0.00006 0.00014 -0.00022 -0.00008 2.64951 R34 2.64836 0.00008 0.00020 -0.00029 -0.00008 2.64828 R35 2.61674 -0.00009 -0.00005 -0.00008 -0.00012 2.61661 R36 2.05058 0.00000 -0.00003 0.00008 0.00005 2.05063 R37 2.64884 0.00009 0.00016 -0.00019 -0.00003 2.64881 R38 2.04962 0.00002 0.00001 0.00004 0.00004 2.04967 R39 2.64709 0.00005 0.00012 -0.00017 -0.00005 2.64704 R40 2.61867 -0.00007 -0.00007 0.00001 -0.00006 2.61861 R41 2.04980 0.00003 0.00003 0.00002 0.00004 2.04984 R42 2.04893 0.00000 -0.00001 0.00004 0.00004 2.04897 R43 2.63620 -0.00000 0.00007 -0.00018 -0.00011 2.63609 R44 2.63795 0.00001 -0.00004 0.00001 -0.00003 2.63792 R45 2.61925 0.00006 0.00002 0.00008 0.00010 2.61934 R46 2.04627 0.00000 0.00001 0.00000 0.00001 2.04629 R47 2.61874 0.00002 0.00006 -0.00004 0.00002 2.61875 R48 2.62822 -0.00000 -0.00005 0.00011 0.00006 2.62828 R49 2.04870 0.00000 0.00003 -0.00004 -0.00001 2.04869 R50 2.61721 -0.00004 0.00004 -0.00013 -0.00009 2.61711 R51 2.04928 0.00000 -0.00001 0.00003 0.00002 2.04931 A1 1.56431 0.00014 0.00011 0.00011 0.00022 1.56453 A2 1.85772 -0.00007 -0.00048 -0.00153 -0.00200 1.85572 A3 1.91425 -0.00012 -0.00013 -0.00002 -0.00015 1.91409 A4 2.10901 0.00014 -0.00010 0.00063 0.00052 2.10953 A5 2.25918 -0.00002 0.00022 -0.00054 -0.00032 2.25885 A6 1.78677 0.00020 0.00031 0.00004 0.00035 1.78712 A7 1.78401 0.00017 0.00021 0.00022 0.00043 1.78445 A8 1.96039 0.00005 -0.00006 0.00026 0.00020 1.96060 A9 2.01131 -0.00022 -0.00034 -0.00015 -0.00049 2.01082 A10 2.12112 0.00011 0.00017 0.00006 0.00023 2.12135 A11 2.15074 0.00011 0.00017 0.00008 0.00025 2.15099 A12 1.92843 -0.00004 -0.00005 -0.00008 -0.00014 1.92829 A13 2.14589 -0.00001 -0.00011 0.00004 -0.00009 2.14581 A14 2.20881 0.00005 0.00019 0.00005 0.00023 2.20904 A15 1.96602 -0.00004 -0.00020 -0.00015 -0.00035 1.96567 A16 1.90078 0.00002 0.00021 -0.00020 0.00001 1.90079 A17 1.85675 0.00004 0.00005 0.00040 0.00046 1.85721 A18 1.92916 -0.00002 0.00012 -0.00055 -0.00044 1.92872 A19 1.91247 0.00002 0.00002 0.00022 0.00024 1.91271 A20 1.89621 -0.00002 -0.00022 0.00034 0.00012 1.89634 A21 1.91745 0.00010 0.00014 0.00043 0.00056 1.91801 A22 1.92669 0.00003 -0.00013 -0.00081 -0.00096 1.92573 A23 1.87167 -0.00010 -0.00008 0.00011 0.00004 1.87170 A24 1.90808 -0.00003 0.00002 -0.00012 -0.00011 1.90798 A25 1.91384 -0.00008 -0.00007 0.00020 0.00013 1.91397 A26 1.92589 0.00008 0.00014 0.00021 0.00035 1.92623 A27 1.94582 -0.00011 -0.00014 -0.00050 -0.00065 1.94517 A28 1.92723 0.00028 0.00007 -0.00137 -0.00131 1.92593 A29 1.88478 -0.00006 0.00016 0.00025 0.00042 1.88520 A30 1.91079 -0.00009 0.00036 -0.00018 0.00016 1.91094 A31 1.90370 0.00006 -0.00016 0.00072 0.00055 1.90425 A32 1.89039 -0.00008 -0.00027 0.00117 0.00090 1.89129 A33 1.92319 -0.00004 0.00008 -0.00071 -0.00063 1.92256 A34 1.92703 -0.00001 -0.00014 0.00049 0.00035 1.92738 A35 1.93039 0.00004 0.00002 0.00008 0.00009 1.93047 A36 1.89696 0.00002 0.00002 0.00010 0.00013 1.89709 A37 1.89562 -0.00000 0.00011 -0.00023 -0.00013 1.89549 A38 1.88979 -0.00001 -0.00006 0.00028 0.00021 1.88999 A39 1.98242 -0.00015 -0.00007 -0.00013 -0.00023 1.98219 A40 2.14157 -0.00005 -0.00026 0.00124 0.00094 2.14251 A41 2.15889 0.00020 0.00044 -0.00108 -0.00068 2.15821 A42 1.92785 -0.00010 -0.00010 -0.00006 -0.00018 1.92767 A43 2.10699 0.00005 0.00007 0.00004 0.00012 2.10711 A44 2.24808 0.00005 0.00003 0.00001 0.00004 2.24812 A45 1.98971 0.00006 0.00016 -0.00016 -0.00001 1.98970 A46 2.08854 -0.00004 -0.00004 0.00004 -0.00000 2.08853 A47 2.20484 -0.00003 -0.00011 0.00013 0.00002 2.20487 A48 2.11512 0.00000 -0.00006 -0.00000 -0.00006 2.11505 A49 2.09308 -0.00003 -0.00006 0.00013 0.00007 2.09315 A50 2.07499 0.00003 0.00012 -0.00013 -0.00001 2.07498 A51 2.10857 -0.00001 -0.00007 0.00012 0.00004 2.10862 A52 2.09810 0.00002 0.00012 -0.00021 -0.00009 2.09801 A53 2.07636 -0.00001 -0.00004 0.00009 0.00004 2.07640 A54 2.09039 -0.00002 -0.00011 0.00019 0.00008 2.09047 A55 2.10010 0.00000 -0.00011 0.00025 0.00014 2.10023 A56 2.09266 0.00001 0.00022 -0.00044 -0.00021 2.09244 A57 2.09386 -0.00007 -0.00011 0.00001 -0.00010 2.09375 A58 2.09574 0.00005 -0.00013 0.00045 0.00031 2.09605 A59 2.09359 0.00002 0.00025 -0.00046 -0.00021 2.09338 A60 2.09038 0.00000 -0.00018 0.00039 0.00021 2.09059 A61 2.09275 0.00001 0.00022 -0.00045 -0.00022 2.09253 A62 2.10005 -0.00001 -0.00004 0.00006 0.00002 2.10007 A63 2.10841 -0.00002 0.00000 -0.00011 -0.00011 2.10830 A64 2.08246 0.00002 0.00010 -0.00008 0.00002 2.08248 A65 2.09228 0.00000 -0.00010 0.00019 0.00009 2.09238 A66 2.09970 -0.00002 0.00015 -0.00013 0.00000 2.09971 A67 2.14040 0.00003 -0.00004 -0.00013 -0.00019 2.14021 A68 2.04297 -0.00001 -0.00007 0.00026 0.00018 2.04315 A69 2.09451 0.00001 0.00003 -0.00009 -0.00006 2.09445 A70 2.08664 -0.00004 0.00005 -0.00032 -0.00028 2.08636 A71 2.10204 0.00003 -0.00006 0.00041 0.00033 2.10237 A72 2.07036 0.00003 -0.00002 0.00018 0.00016 2.07052 A73 2.07618 0.00001 0.00005 -0.00008 -0.00004 2.07614 A74 2.13665 -0.00004 -0.00003 -0.00010 -0.00012 2.13652 A75 2.06270 0.00002 0.00002 0.00011 0.00013 2.06283 A76 2.10023 -0.00002 0.00002 -0.00022 -0.00020 2.10003 A77 2.12025 0.00001 -0.00004 0.00011 0.00008 2.12033 A78 2.08243 0.00000 -0.00003 -0.00001 -0.00004 2.08239 A79 2.11981 0.00001 -0.00003 0.00016 0.00013 2.11994 A80 2.08095 -0.00001 0.00006 -0.00015 -0.00009 2.08086 A81 2.08304 0.00001 -0.00007 -0.00002 -0.00009 2.08295 A82 2.05303 -0.00003 -0.00000 0.00018 0.00018 2.05321 A83 2.14711 0.00002 0.00008 -0.00016 -0.00008 2.14703 A84 3.13732 0.00031 0.00055 0.01080 0.01135 3.14867 A85 3.14141 0.00008 0.00036 0.00435 0.00472 3.14613 D1 0.00007 0.00004 0.00028 0.00151 0.00179 0.00186 D2 3.11606 0.00001 0.00031 0.00258 0.00287 3.11893 D3 0.00731 -0.00003 -0.00016 -0.00132 -0.00149 0.00582 D4 -3.11185 -0.00001 -0.00013 -0.00055 -0.00067 -3.11252 D5 1.25971 0.00006 -0.00019 0.00112 0.00093 1.26064 D6 -0.84588 0.00001 -0.00021 0.00152 0.00131 -0.84456 D7 -2.94455 -0.00004 -0.00024 0.00167 0.00142 -2.94313 D8 0.00362 -0.00002 -0.00003 -0.00060 -0.00064 0.00298 D9 3.10743 -0.00000 -0.00056 0.00101 0.00048 3.10791 D10 -0.00441 -0.00001 -0.00008 -0.00018 -0.00026 -0.00467 D11 -3.13532 -0.00001 0.00038 -0.00121 -0.00084 -3.13617 D12 -3.10400 -0.00003 0.00046 -0.00200 -0.00152 -3.10553 D13 0.04827 -0.00003 0.00091 -0.00303 -0.00211 0.04616 D14 -1.57523 -0.00002 -0.00050 0.00071 0.00021 -1.57502 D15 2.56126 0.00002 -0.00066 0.00167 0.00100 2.56226 D16 0.52040 0.00001 -0.00056 0.00116 0.00060 0.52100 D17 1.52030 0.00000 -0.00111 0.00269 0.00158 1.52188 D18 -0.62640 0.00004 -0.00128 0.00365 0.00237 -0.62403 D19 -2.66726 0.00003 -0.00117 0.00314 0.00197 -2.66528 D20 -0.00180 0.00005 0.00014 0.00122 0.00137 -0.00043 D21 3.13310 -0.00001 -0.00008 -0.00014 -0.00022 3.13288 D22 -0.00073 -0.00005 -0.00019 -0.00132 -0.00152 -0.00225 D23 -3.13549 0.00000 0.00004 0.00006 0.00010 -3.13540 D24 0.00304 0.00004 0.00016 0.00085 0.00101 0.00405 D25 3.13347 0.00003 -0.00031 0.00192 0.00161 3.13509 D26 -0.00749 -0.00003 -0.00032 -0.00125 -0.00157 -0.00905 D27 -3.12319 -0.00001 -0.00028 -0.00238 -0.00269 -3.12588 D28 0.01345 0.00001 0.00019 0.00021 0.00039 0.01384 D29 3.14100 0.00000 0.00015 0.00081 0.00096 -3.14123 D30 0.91406 -0.00003 0.00101 0.00127 0.00228 0.91634 D31 3.03085 0.00004 0.00092 0.00046 0.00139 3.03223 D32 -1.13881 0.00008 0.00106 0.00077 0.00183 -1.13697 D33 3.04481 -0.00005 0.00124 0.00050 0.00174 3.04655 D34 -1.12159 0.00003 0.00115 -0.00031 0.00084 -1.12074 D35 0.99195 0.00006 0.00129 -0.00000 0.00129 0.99323 D36 -1.14914 -0.00008 0.00106 0.00072 0.00177 -1.14736 D37 0.96765 0.00000 0.00097 -0.00009 0.00088 0.96853 D38 3.08119 0.00004 0.00111 0.00021 0.00132 3.08251 D39 -1.05342 0.00007 0.00170 0.00121 0.00290 -1.05051 D40 1.07480 0.00008 0.00205 -0.00031 0.00175 1.07655 D41 3.13874 0.00010 0.00188 0.00047 0.00235 3.14109 D42 3.11859 -0.00005 0.00162 0.00127 0.00288 3.12147 D43 -1.03638 -0.00005 0.00197 -0.00025 0.00173 -1.03466 D44 1.02756 -0.00002 0.00180 0.00053 0.00232 1.02988 D45 1.01238 0.00002 0.00161 0.00097 0.00257 1.01495 D46 3.14060 0.00002 0.00196 -0.00055 0.00141 -3.14117 D47 -1.07865 0.00004 0.00179 0.00023 0.00201 -1.07664 D48 -0.01649 0.00003 -0.00025 -0.00079 -0.00104 -0.01753 D49 -3.14116 0.00005 -0.00071 -0.00013 -0.00084 3.14119 D50 2.06475 0.00005 -0.00017 -0.00010 -0.00027 2.06448 D51 -1.05991 0.00007 -0.00063 0.00056 -0.00007 -1.05999 D52 -2.11568 0.00002 -0.00011 0.00001 -0.00010 -2.11578 D53 1.04284 0.00003 -0.00057 0.00067 0.00010 1.04294 D54 1.00500 0.00011 0.00052 -0.00229 -0.00176 1.00324 D55 3.10067 0.00010 0.00053 -0.00231 -0.00178 3.09889 D56 -1.09115 0.00011 0.00035 -0.00159 -0.00124 -1.09240 D57 -1.13269 -0.00011 0.00031 -0.00010 0.00022 -1.13247 D58 0.96298 -0.00012 0.00032 -0.00012 0.00020 0.96318 D59 3.05434 -0.00011 0.00014 0.00060 0.00074 3.05508 D60 3.08482 0.00000 0.00054 -0.00183 -0.00129 3.08353 D61 -1.10270 -0.00001 0.00054 -0.00185 -0.00131 -1.10401 D62 0.98866 0.00001 0.00037 -0.00114 -0.00077 0.98789 D63 2.37523 -0.00001 0.00117 -0.00072 0.00045 2.37568 D64 -0.79456 -0.00004 0.00117 0.00048 0.00165 -0.79291 D65 -1.75922 -0.00002 0.00124 -0.00237 -0.00113 -1.76035 D66 1.35418 -0.00005 0.00124 -0.00117 0.00007 1.35425 D67 0.31472 -0.00005 0.00108 -0.00093 0.00015 0.31488 D68 -2.85507 -0.00008 0.00109 0.00027 0.00136 -2.85371 D69 -0.01313 0.00001 0.00003 0.00093 0.00096 -0.01217 D70 -3.13958 0.00002 0.00006 0.00028 0.00034 -3.13923 D71 3.10372 -0.00001 -0.00002 0.00008 0.00006 3.10378 D72 -0.02273 0.00000 0.00002 -0.00057 -0.00055 -0.02328 D73 2.86728 0.00002 -0.00030 0.00051 0.00021 2.86749 D74 -0.27569 0.00001 -0.00027 0.00060 0.00033 -0.27536 D75 -0.29024 0.00001 -0.00033 0.00119 0.00086 -0.28938 D76 2.84998 0.00000 -0.00031 0.00128 0.00097 2.85096 D77 3.12959 -0.00001 0.00001 0.00005 0.00006 3.12964 D78 -0.03124 -0.00000 0.00014 -0.00031 -0.00016 -0.03141 D79 -0.01065 -0.00000 -0.00001 -0.00004 -0.00006 -0.01071 D80 3.11171 0.00000 0.00012 -0.00039 -0.00028 3.11143 D81 -3.13269 0.00000 -0.00003 -0.00004 -0.00007 -3.13276 D82 0.00077 0.00000 -0.00011 0.00007 -0.00004 0.00073 D83 0.00756 -0.00000 -0.00001 0.00005 0.00004 0.00761 D84 3.14103 -0.00000 -0.00009 0.00016 0.00007 3.14109 D85 0.00632 0.00000 0.00005 0.00000 0.00005 0.00637 D86 3.13827 0.00000 0.00008 -0.00014 -0.00006 3.13821 D87 -3.11627 -0.00000 -0.00009 0.00036 0.00026 -3.11601 D88 0.01567 -0.00000 -0.00006 0.00022 0.00016 0.01583 D89 3.13928 0.00000 -0.00002 -0.00006 -0.00007 3.13921 D90 0.00121 -0.00000 -0.00005 0.00002 -0.00002 0.00119 D91 0.00729 -0.00000 -0.00005 0.00008 0.00003 0.00733 D92 -3.13078 -0.00000 -0.00008 0.00016 0.00008 -3.13069 D93 3.14087 -0.00000 -0.00001 0.00007 0.00006 3.14093 D94 0.00265 -0.00000 0.00008 -0.00012 -0.00004 0.00261 D95 -0.00425 0.00000 0.00002 -0.00001 0.00001 -0.00424 D96 3.14071 0.00000 0.00011 -0.00020 -0.00009 3.14062 D97 -0.00020 0.00000 0.00000 -0.00003 -0.00002 -0.00023 D98 -3.13362 0.00000 0.00009 -0.00013 -0.00004 -3.13367 D99 3.13800 -0.00000 -0.00009 0.00016 0.00008 3.13808 D100 0.00459 0.00000 0.00000 0.00006 0.00006 0.00465 D101 -3.12543 -0.00000 -0.00015 0.00022 0.00007 -3.12536 D102 0.01462 0.00001 0.00002 -0.00031 -0.00029 0.01433 D103 0.00016 -0.00001 0.00029 -0.00041 -0.00012 0.00003 D104 3.14020 -0.00001 0.00045 -0.00094 -0.00048 3.13972 D105 -0.01403 0.00004 0.00019 -0.00075 -0.00057 -0.01459 D106 3.12543 -0.00001 0.00009 -0.00015 -0.00007 3.12536 D107 -3.13921 0.00005 -0.00028 -0.00010 -0.00038 -3.13958 D108 0.00025 0.00001 -0.00038 0.00050 0.00013 0.00038 D109 3.14112 0.00001 -0.00010 0.00011 0.00001 3.14112 D110 -0.00047 0.00001 -0.00003 0.00019 0.00016 -0.00031 D111 0.00109 -0.00000 -0.00029 0.00065 0.00037 0.00145 D112 -3.14050 0.00001 -0.00022 0.00073 0.00052 -3.13998 D113 -3.14122 0.00000 -0.00008 0.00005 -0.00003 -3.14125 D114 -0.00002 -0.00000 0.00005 0.00006 0.00012 0.00010 D115 0.00037 -0.00000 -0.00015 -0.00003 -0.00018 0.00019 D116 3.14157 -0.00001 -0.00002 -0.00002 -0.00003 3.14154 D117 0.00004 -0.00001 0.00007 0.00010 0.00018 0.00021 D118 -3.14073 -0.00001 0.00012 0.00016 0.00027 -3.14046 D119 -3.14116 -0.00000 -0.00008 0.00010 0.00003 -3.14114 D120 0.00126 -0.00001 -0.00003 0.00015 0.00012 0.00138 D121 3.13914 -0.00004 0.00010 0.00024 0.00034 3.13948 D122 -0.00035 0.00000 0.00020 -0.00035 -0.00016 -0.00050 D123 -0.00326 -0.00003 0.00006 0.00019 0.00024 -0.00302 D124 3.14044 0.00001 0.00015 -0.00041 -0.00025 3.14019 Item Value Threshold Converged? Maximum Force 0.000314 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.019794 0.000006 NO RMS Displacement 0.005369 0.000004 NO Predicted change in Energy=-3.861175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973506 7.953772 6.682669 2 9 0 -2.004930 10.812474 2.802600 3 9 0 2.379873 9.379038 -0.039934 4 8 0 1.072620 8.417561 4.467591 5 7 0 1.116561 11.183274 5.102555 6 7 0 2.110553 10.905709 5.970390 7 7 0 2.720932 12.577919 4.576004 8 7 0 -0.492118 7.383732 6.485045 9 7 0 3.780765 4.246903 11.969701 10 6 0 3.046550 11.766710 5.614164 11 6 0 1.498056 12.176574 4.279890 12 6 0 -0.112013 10.425015 5.116273 13 6 0 -0.061307 9.188951 4.178798 14 6 0 -1.359654 8.339799 4.371851 15 6 0 -1.373492 7.118385 3.445740 16 6 0 -1.480803 7.887519 5.800210 17 6 0 -2.189091 7.262515 8.040307 18 6 0 -0.866761 7.030347 7.762601 19 6 0 2.990605 4.725354 11.264341 20 6 0 0.124478 6.445689 8.675360 21 6 0 -0.112490 6.374607 10.055421 22 6 0 0.821251 5.809112 10.907242 23 6 0 2.022782 5.307210 10.388443 24 6 0 2.274960 5.380615 9.012535 25 6 0 1.331675 5.945396 8.169076 26 6 0 0.061558 9.648006 2.731545 27 6 0 1.178752 9.296150 1.973926 28 6 0 1.293302 9.733372 0.663589 29 6 0 0.328433 10.521208 0.056347 30 6 0 -0.790878 10.879409 0.800141 31 6 0 -0.903350 10.442003 2.109347 32 1 0 3.996860 11.814673 6.128805 33 1 0 0.860728 12.572969 3.501613 34 1 0 0.897208 7.981424 5.323922 35 1 0 -2.217934 8.976184 4.137938 36 1 0 -2.738699 7.048200 8.945626 37 1 0 -1.027633 6.780756 10.473875 38 1 0 0.631255 5.761007 11.974024 39 1 0 3.205448 4.992778 8.612016 40 1 0 1.521971 5.996393 7.102856 41 1 0 1.952935 8.682603 2.417502 42 1 0 0.452691 10.844275 -0.971030 43 1 0 -1.578621 11.493287 0.377486 44 1 0 -0.936822 11.082981 4.837179 45 1 0 -0.260439 10.096988 6.146697 46 1 0 -0.490605 6.500381 3.624592 47 1 0 -2.266401 6.513902 3.624777 48 1 0 -1.374615 7.429881 2.398320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915817 0.000000 3 F 8.711110 5.418601 0.000000 4 O 4.636033 4.240179 4.790734 0.000000 5 N 5.445649 3.894996 5.594320 2.838006 0.000000 6 N 5.921902 5.194304 6.207032 3.086517 1.348407 7 N 7.631998 5.347479 5.626370 4.476300 2.190044 8 N 2.553681 5.254072 7.403035 2.754511 4.351511 9 N 9.344183 12.673466 13.135167 9.000560 10.117753 10 C 7.205641 5.859429 6.173675 4.053125 2.080144 11 C 6.603050 4.039068 5.221560 3.787665 1.344976 12 C 4.092527 3.014357 5.821515 2.419507 1.443794 13 C 4.034345 2.882260 4.877826 1.401511 2.493597 14 C 2.844893 2.998842 5.876046 2.435399 3.840692 15 C 3.706160 3.802451 5.598948 2.952203 5.046654 16 C 1.735306 4.220869 7.157983 2.928615 4.253825 17 C 1.713571 6.330064 9.520788 4.973650 5.910168 18 C 2.541129 6.340467 8.771347 4.067266 5.315658 19 C 8.184437 11.558956 12.239951 7.969120 9.120548 20 C 3.980281 7.621844 9.468247 4.742634 6.016135 21 C 4.696236 8.710879 10.823801 6.066464 7.011756 22 C 6.070154 9.935098 11.619567 6.952431 7.916010 23 C 6.760173 10.201736 11.200819 6.755263 7.955500 24 C 6.292520 9.294399 9.896746 5.596890 7.092298 25 C 4.977706 7.976243 8.959713 4.458666 6.073318 26 C 5.262454 2.373059 3.623261 2.355864 3.015256 27 C 6.419929 3.622399 2.346314 2.646044 3.654234 28 C 7.589594 4.076538 1.342064 4.031189 4.673100 29 C 7.835985 3.615428 2.349942 4.943503 5.150115 30 C 6.922959 2.342701 3.607007 4.794112 4.716082 31 C 5.602867 1.353266 4.065569 3.682952 3.686301 32 H 7.987447 6.934661 6.826442 4.780291 3.122174 33 H 6.793927 3.435107 5.005153 4.271466 2.135349 34 H 4.102363 4.774339 5.737819 0.976877 3.216981 35 H 2.844622 2.280451 6.225491 3.353875 4.113465 36 H 2.448708 7.241889 10.600608 6.037724 6.836013 37 H 4.419913 8.721143 11.353517 6.570057 7.268481 38 H 6.767641 10.797306 12.668188 7.974874 8.766618 39 H 7.118239 9.734794 9.735352 5.783973 7.416334 40 H 4.921098 7.357029 7.949700 3.606743 5.573984 41 H 6.556879 4.511025 2.589650 2.246791 3.763294 42 H 8.869777 4.503465 2.593819 5.987642 6.119157 43 H 7.364048 2.554686 4.507102 5.763517 5.448522 44 H 4.164836 2.313773 6.139228 3.358409 2.072888 45 H 3.498767 3.839031 6.764695 2.723402 2.041171 46 H 4.198688 4.643598 5.473121 2.613408 5.166899 47 H 3.453104 4.384297 6.574722 3.934884 5.952419 48 H 4.602886 3.464487 4.882671 3.353558 5.254218 6 7 8 9 10 6 N 0.000000 7 N 2.261230 0.000000 8 N 4.409432 6.399040 0.000000 9 N 9.117073 11.189094 7.627495 0.000000 10 C 1.320723 1.357153 5.700096 9.873166 0.000000 11 C 2.201827 1.320676 5.638691 11.279345 2.084732 12 C 2.429070 3.598953 3.356697 10.014602 3.467645 13 C 3.297580 4.402696 2.960268 9.994174 4.285311 14 C 4.602342 5.886808 2.476342 10.045049 5.718539 15 C 5.732036 6.917247 3.175626 10.366758 6.770949 16 C 4.694281 6.415069 1.303955 8.888239 5.964869 17 C 6.003696 8.022671 2.305049 7.757140 7.320238 18 C 5.205271 7.334950 1.377457 6.859063 6.508680 19 C 8.185182 10.318399 6.483672 1.162239 9.028196 20 C 5.581500 7.819881 2.461218 5.390341 6.798727 21 C 6.493095 8.748335 3.729616 4.832083 7.666750 22 C 7.211803 9.460978 4.874443 3.511130 8.274152 23 C 7.132327 9.334617 5.086569 2.591357 8.097344 24 C 6.309385 8.466574 4.249401 3.506790 7.275059 25 C 5.481384 7.670109 2.868971 4.829872 6.584532 26 C 4.033648 4.365626 4.418400 11.329074 4.659246 27 C 4.408022 4.463086 5.176809 11.496994 4.779505 28 C 5.495853 5.043467 6.526705 12.810814 5.631743 29 C 6.188674 5.511933 7.200362 13.900125 6.311003 30 C 5.928783 5.429078 6.680356 13.771315 6.219966 31 C 4.919989 4.876674 5.354331 12.551763 5.444291 32 H 2.099872 2.149821 6.317521 9.562107 1.081778 33 H 3.230585 2.148185 6.136712 12.229411 3.144955 34 H 3.231341 5.001312 1.906743 8.150332 4.362602 35 H 5.081019 6.128360 3.320129 10.940155 6.138491 36 H 6.873693 8.915098 3.348756 7.713346 8.175089 37 H 6.866209 9.079853 4.069536 5.637251 8.066938 38 H 8.043625 10.274617 5.833018 3.494559 9.074687 39 H 6.568084 8.605725 4.890057 3.487315 7.409353 40 H 5.072503 7.151152 2.522490 5.643495 6.151187 41 H 4.194049 4.519119 4.920392 10.689289 4.574533 42 H 7.136918 6.238592 8.274121 14.901809 7.137491 43 H 6.725759 6.106565 7.441183 14.683751 6.992122 44 H 3.256085 3.960077 4.074023 10.948080 4.115634 45 H 2.511318 4.184575 2.744069 9.190332 3.742691 46 H 5.628117 6.939425 2.993744 9.641764 6.648615 47 H 6.629298 7.908895 3.476466 10.552026 7.731565 48 H 6.081731 6.929510 4.181178 11.327869 6.978283 11 12 13 14 15 11 C 0.000000 12 C 2.521868 0.000000 13 C 3.371605 1.552187 0.000000 14 C 4.784956 2.541436 1.563340 0.000000 15 C 5.875956 3.913542 2.558602 1.532881 0.000000 16 C 5.438839 2.963147 2.517473 1.503145 2.479236 17 C 7.203039 4.781803 4.811432 3.912299 4.668621 18 C 6.648706 4.369950 4.260513 3.668078 4.347392 19 C 10.321383 8.939302 8.913068 8.916018 9.268358 20 C 7.351865 5.343975 5.270586 4.930567 5.481365 21 C 8.343467 6.387565 6.515969 6.141691 6.769876 22 C 9.215445 7.464105 7.581173 7.339759 7.887021 23 C 9.207493 7.651474 7.613871 7.539022 7.938272 24 C 8.317846 6.806208 6.582293 6.595691 6.878972 25 C 7.347178 5.609886 5.327604 5.234055 5.568100 26 C 3.294625 2.514120 1.523276 2.534137 2.994732 27 C 3.703548 3.579771 2.531936 3.620519 3.663720 28 C 4.369071 4.720135 3.806317 4.767748 4.657285 29 C 4.684716 5.079970 4.349874 5.121694 5.095462 30 C 4.362397 4.392759 3.847759 4.419303 4.635076 31 C 3.672430 3.109358 2.561602 3.121922 3.612950 32 H 3.129453 4.454122 5.212069 6.622225 7.621983 33 H 1.081217 2.857806 3.572157 4.858717 5.894687 34 H 4.364665 2.651939 1.920464 2.475539 3.070583 35 H 4.906244 2.736997 2.167482 1.093776 2.154910 36 H 8.125233 5.741629 5.871448 4.948678 5.667228 37 H 8.594150 6.543919 6.808905 6.306787 7.044736 38 H 10.055374 8.326714 8.543769 8.270848 8.865276 39 H 8.560924 7.261884 6.923364 7.072602 7.223247 40 H 6.794435 5.121436 4.609698 4.610174 4.797611 41 H 3.985377 3.818819 2.723183 3.861378 3.816958 42 H 5.517243 6.127800 5.433693 6.172793 6.060120 43 H 5.016132 5.074273 4.697039 5.093857 5.347525 44 H 2.726747 1.091385 2.187999 2.814314 4.224310 45 H 3.301811 1.091515 2.176421 2.728747 4.172065 46 H 6.050071 4.215590 2.778462 2.167280 1.092432 47 H 6.831264 4.707733 3.510736 2.171223 1.093042 48 H 5.858638 4.237011 2.826518 2.173246 1.092758 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.227728 1.370977 0.000000 19 C 7.736246 6.607634 5.696881 0.000000 20 C 3.594759 2.534383 1.468846 4.228127 0.000000 21 C 4.718899 3.026770 2.501188 3.716278 1.402061 22 C 5.975032 4.403846 3.772210 2.451152 2.423225 23 C 6.323368 5.203540 4.267752 1.429138 2.798990 24 C 5.541602 4.941105 3.762228 2.451967 2.423354 25 C 4.158534 3.761273 2.485048 3.717690 1.401407 26 C 3.859391 6.240108 5.746776 10.277180 6.751869 27 C 4.868052 7.230424 6.544215 10.511271 7.358386 28 C 6.122720 8.523390 7.897353 11.846393 8.738620 29 C 6.572793 8.983353 8.544059 12.895667 9.536186 30 C 5.867546 8.213218 7.955934 12.715011 9.083768 31 C 4.525628 6.851173 6.603031 11.474183 7.754965 32 H 6.747985 7.914668 7.015260 8.811625 7.092692 33 H 5.720118 7.622471 7.201450 11.241947 8.053153 34 H 2.427056 4.173826 3.156468 7.090337 3.766661 35 H 2.119364 4.262157 4.330143 9.797146 5.698991 36 H 3.490044 1.080557 2.214502 6.602800 2.938340 37 H 4.824255 2.739221 2.727487 4.582112 2.162010 38 H 6.862859 5.067840 4.646651 2.672594 3.406875 39 H 6.184393 5.880442 4.632071 2.674417 3.406954 40 H 3.780198 4.031608 2.685213 4.592427 2.151191 41 H 4.885226 7.126639 6.265040 9.746956 6.892593 42 H 7.637440 10.050484 9.620983 13.913537 10.606985 43 H 6.512838 8.774448 8.658204 13.609054 9.860705 44 H 3.381467 5.140445 4.998684 9.856597 6.112485 45 H 2.547762 3.916593 3.518957 8.100248 4.458058 46 H 2.763686 4.792103 4.188733 8.581102 5.088377 47 H 2.690074 4.479209 4.398557 9.444467 5.588322 48 H 3.434176 5.702930 5.403060 10.245777 6.528181 21 22 23 24 25 21 C 0.000000 22 C 1.384650 0.000000 23 C 2.410317 1.401690 0.000000 24 C 2.788467 2.426271 1.400751 0.000000 25 C 2.414152 2.788666 2.410498 1.385708 0.000000 26 C 8.024001 9.064009 9.017594 7.909526 6.699945 27 C 8.689838 9.596426 9.350302 8.128660 7.044915 28 C 10.072937 10.979757 10.709614 9.466522 8.407293 29 C 10.833752 11.840128 11.696530 10.508471 9.368080 30 C 10.315700 11.421925 11.441225 10.347924 9.118713 31 C 8.961543 10.091625 10.172108 9.130898 7.869887 32 H 7.867616 8.305703 8.024249 7.257957 6.761237 33 H 9.072995 10.029689 10.078197 9.170619 8.119835 34 H 5.097885 5.991508 5.836755 4.718927 3.525489 35 H 6.798361 8.067867 8.397254 7.541612 6.167291 36 H 2.929564 4.249297 5.271098 5.284136 4.288024 37 H 1.085149 2.133137 3.388756 3.873374 3.402391 38 H 2.147254 1.084637 2.157857 3.408354 3.873270 39 H 3.873187 3.408644 2.157142 1.084731 2.148185 40 H 3.395902 3.872910 3.394240 2.143140 1.084269 41 H 8.242004 9.034011 8.656447 7.382499 6.399912 42 H 11.911339 12.906667 12.734281 11.525790 10.407362 43 H 11.045943 12.204302 12.306783 11.259614 9.997889 44 H 7.076606 8.231050 8.540218 7.763125 6.530114 45 H 5.399642 6.497594 6.793194 6.073339 4.884727 46 H 6.443164 7.432080 7.313717 6.158909 4.927581 47 H 6.783209 7.941324 8.099406 7.136963 5.824089 48 H 7.831843 8.935910 8.938127 7.827307 6.544412 26 27 28 29 30 26 C 0.000000 27 C 1.394959 0.000000 28 C 2.408510 1.386097 0.000000 29 C 2.826727 2.429180 1.385785 0.000000 30 C 2.444039 2.786382 2.382405 1.390825 0.000000 31 C 1.395926 2.380434 2.723536 2.395489 1.384917 32 H 5.632266 5.616735 6.442796 7.211460 7.224390 33 H 3.128432 3.629395 4.037921 4.045110 3.590808 34 H 3.193153 3.609744 4.994488 5.875488 5.631390 35 H 2.761407 4.040149 4.997320 5.052768 4.098737 36 H 7.294878 8.306884 9.594755 10.024389 9.209838 37 H 8.327733 9.134796 10.504589 11.151448 10.508861 38 H 10.042745 10.620686 12.005996 12.836754 12.372396 39 H 8.132350 8.166440 9.450239 10.584905 10.566382 40 H 5.880089 6.108365 7.448588 8.458828 8.301647 41 H 2.146609 1.082848 2.148358 3.405074 3.869150 42 H 3.910640 3.405381 2.147723 1.084120 2.164427 43 H 3.411282 3.870289 3.380399 2.164468 1.084446 44 H 2.736715 3.983295 4.920746 4.977229 4.044802 45 H 3.459556 4.486049 5.710586 6.133440 5.429476 46 H 3.318126 3.650723 4.733085 5.437853 5.219538 47 H 4.004980 4.726023 5.639601 5.960315 5.404941 48 H 2.663402 3.191043 3.928504 4.235742 3.846319 31 32 33 34 35 31 C 0.000000 32 H 6.484776 0.000000 33 H 3.096997 4.160826 0.000000 34 H 4.430570 4.994945 4.940083 0.000000 35 H 2.827001 7.116476 4.777021 3.478537 0.000000 36 H 7.849912 8.719031 8.550802 5.216078 5.205977 37 H 9.131567 8.334595 9.258946 5.627489 6.810347 38 H 11.026268 9.063154 10.873694 7.016042 8.936414 39 H 9.426610 7.302802 9.437861 5.007148 8.080716 40 H 7.112015 6.397361 7.527120 2.737752 5.626437 41 H 3.368800 5.268895 4.183677 3.170724 4.521310 42 H 3.389600 7.994402 4.812423 6.929642 6.059996 43 H 2.135540 8.016667 4.108078 6.552109 4.570068 44 H 2.802328 5.152173 2.689793 3.635964 2.562963 45 H 4.102751 4.590790 3.792620 2.548081 3.020447 46 H 4.242960 7.392572 6.222342 2.647119 3.062155 47 H 4.425428 8.578856 6.819559 3.879322 2.515654 48 H 3.062429 7.873732 5.715362 3.744934 2.475583 36 37 38 39 40 36 H 0.000000 37 H 2.309722 0.000000 38 H 4.710058 2.458098 0.000000 39 H 6.298328 4.958060 4.303457 0.000000 40 H 4.759770 4.298776 4.957526 2.473641 0.000000 41 H 8.203604 8.798066 10.080163 7.318169 5.417933 42 H 11.087616 12.234762 13.908484 11.560816 9.478025 43 H 9.722017 11.155654 13.123349 11.530456 9.222804 44 H 6.033702 7.091525 9.039736 8.276373 6.087062 45 H 4.823991 5.505493 7.318032 6.644029 4.572319 46 H 5.802366 6.876023 8.456847 6.388119 4.050036 47 H 5.368425 6.965336 8.869791 7.558274 5.168812 48 H 6.698778 8.109029 9.924856 8.094842 5.707693 41 42 43 44 45 41 H 0.000000 42 H 4.290188 0.000000 43 H 4.953130 2.523081 0.000000 44 H 4.468483 5.976874 4.524281 0.000000 45 H 4.561404 7.192290 6.080382 1.773277 0.000000 46 H 3.491425 6.393666 6.054468 4.761271 4.398815 47 H 4.895261 6.875102 5.984330 4.910619 4.818969 48 H 3.555597 5.133191 4.542758 4.414163 4.733411 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.774595 1.771580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304888 0.0727194 0.0657000 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3284341964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.003733 -0.000103 -0.000496 Rot= 1.000000 -0.000009 0.000022 -0.000102 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2454 1408. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74763235 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000061012 0.000081502 0.000077024 2 9 0.000031765 0.000104134 -0.000005917 3 9 0.000034839 -0.000012124 -0.000018229 4 8 0.000123488 0.000102264 -0.000060192 5 7 0.000041562 -0.000016749 0.000002312 6 7 0.000038946 0.000003515 -0.000092267 7 7 0.000099438 -0.000054421 -0.000056912 8 7 -0.000084301 -0.000139350 0.000147732 9 7 -0.000072506 0.000136631 0.000314496 10 6 0.000035095 0.000093738 0.000123733 11 6 -0.000074877 0.000112857 -0.000006456 12 6 -0.000053358 0.000134415 0.000029369 13 6 0.000103728 -0.000078103 -0.000072691 14 6 -0.000151991 -0.000115574 0.000055274 15 6 -0.000054074 -0.000027777 -0.000035002 16 6 -0.000219380 -0.000076994 0.000001380 17 6 -0.000043275 -0.000071945 -0.000005206 18 6 -0.000042458 0.000059395 -0.000018430 19 6 0.000190329 -0.000288763 -0.000660411 20 6 -0.000050368 0.000024925 -0.000000617 21 6 -0.000062184 0.000005200 0.000113940 22 6 -0.000090567 0.000059844 0.000011915 23 6 -0.000135374 0.000145900 0.000310300 24 6 0.000119795 -0.000030651 -0.000068834 25 6 0.000094581 -0.000053269 -0.000018628 26 6 -0.000033673 0.000107062 -0.000027740 27 6 0.000011216 0.000031178 0.000017148 28 6 0.000013328 -0.000001681 -0.000027534 29 6 -0.000050451 0.000026214 0.000039781 30 6 -0.000016708 0.000023790 -0.000004726 31 6 0.000019885 -0.000103349 -0.000074447 32 1 0.000004111 -0.000006786 0.000003616 33 1 0.000007804 -0.000004818 0.000026643 34 1 0.000232318 -0.000034193 0.000030905 35 1 0.000032362 -0.000134646 0.000060852 36 1 -0.000020843 -0.000011250 -0.000001450 37 1 0.000010501 -0.000024019 0.000011533 38 1 -0.000033154 0.000013672 0.000002130 39 1 0.000010635 -0.000000074 -0.000027261 40 1 0.000021636 -0.000023700 0.000022267 41 1 -0.000009821 -0.000013594 -0.000005747 42 1 0.000002540 0.000003439 -0.000011672 43 1 0.000006404 0.000000591 -0.000004336 44 1 -0.000018928 -0.000006335 0.000002815 45 1 -0.000024983 0.000057339 -0.000074598 46 1 -0.000015916 -0.000015973 -0.000016041 47 1 0.000019949 0.000029696 -0.000003776 48 1 -0.000008077 -0.000011161 -0.000006045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660411 RMS 0.000096781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715655 RMS 0.000112293 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= 5.87D-06 DEPred=-3.86D-07 R=-1.52D+01 Trust test=-1.52D+01 RLast= 1.79D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00326 0.00535 0.00749 0.00850 Eigenvalues --- 0.01078 0.01176 0.01280 0.01488 0.01606 Eigenvalues --- 0.01713 0.01778 0.01801 0.01977 0.02069 Eigenvalues --- 0.02080 0.02141 0.02148 0.02161 0.02179 Eigenvalues --- 0.02181 0.02186 0.02193 0.02203 0.02214 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02264 Eigenvalues --- 0.02266 0.02272 0.02319 0.02448 0.02466 Eigenvalues --- 0.02523 0.02919 0.04159 0.04361 0.04861 Eigenvalues --- 0.05046 0.05418 0.05550 0.05625 0.05872 Eigenvalues --- 0.06172 0.06871 0.07830 0.09561 0.12713 Eigenvalues --- 0.15386 0.15815 0.15957 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16051 0.16214 0.17022 Eigenvalues --- 0.18509 0.18713 0.20733 0.21412 0.22031 Eigenvalues --- 0.22196 0.22440 0.22984 0.23454 0.23531 Eigenvalues --- 0.23822 0.24164 0.24523 0.24857 0.24985 Eigenvalues --- 0.24998 0.24999 0.25128 0.25207 0.25517 Eigenvalues --- 0.26500 0.27383 0.28858 0.29208 0.29298 Eigenvalues --- 0.30421 0.31244 0.33505 0.34396 0.34469 Eigenvalues --- 0.34533 0.34579 0.34609 0.34766 0.35300 Eigenvalues --- 0.35353 0.35419 0.35453 0.35481 0.35497 Eigenvalues --- 0.35621 0.35789 0.35854 0.35879 0.35991 Eigenvalues --- 0.36054 0.38568 0.41067 0.41709 0.42452 Eigenvalues --- 0.42978 0.43195 0.44836 0.45551 0.46694 Eigenvalues --- 0.46730 0.46822 0.47014 0.47097 0.47622 Eigenvalues --- 0.47747 0.48116 0.48512 0.49953 0.52232 Eigenvalues --- 0.52514 0.53816 0.54450 0.56603 0.59504 Eigenvalues --- 0.63325 0.64485 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.22762504D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39822 0.68068 -0.06754 3.00000 -1.01472 RFO-DIIS coefs: -0.68143 -0.40209 -0.91312 Iteration 1 RMS(Cart)= 0.00284789 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27925 0.00004 0.00034 -0.00047 -0.00013 3.27912 R2 3.23818 -0.00006 -0.00011 0.00011 -0.00000 3.23818 R3 2.55730 -0.00000 -0.00005 0.00005 0.00000 2.55731 R4 2.53613 0.00004 0.00008 -0.00010 -0.00002 2.53611 R5 2.64847 0.00024 0.00039 -0.00047 -0.00008 2.64839 R6 1.84603 0.00000 -0.00027 0.00041 0.00014 1.84617 R7 2.54812 0.00003 0.00017 -0.00018 -0.00001 2.54811 R8 2.54164 0.00008 -0.00004 0.00002 -0.00002 2.54162 R9 2.72837 0.00020 0.00021 -0.00023 -0.00002 2.72836 R10 2.49580 0.00003 -0.00002 0.00005 0.00003 2.49583 R11 2.56465 0.00001 0.00002 -0.00001 0.00001 2.56465 R12 2.49572 0.00010 0.00017 -0.00014 0.00004 2.49575 R13 2.46412 0.00008 -0.00018 0.00027 0.00010 2.46422 R14 2.60302 0.00004 -0.00004 0.00007 0.00003 2.60304 R15 2.19631 0.00009 0.00004 -0.00003 0.00001 2.19632 R16 2.04427 0.00000 0.00003 -0.00001 0.00002 2.04428 R17 2.04320 -0.00003 -0.00002 0.00001 -0.00000 2.04320 R18 2.93321 0.00022 0.00012 -0.00009 0.00003 2.93324 R19 2.06242 0.00001 -0.00003 0.00003 -0.00000 2.06242 R20 2.06266 -0.00008 -0.00001 -0.00001 -0.00002 2.06264 R21 2.95428 0.00072 0.00017 0.00002 0.00019 2.95447 R22 2.87857 0.00017 0.00035 -0.00031 0.00003 2.87861 R23 2.89673 0.00006 0.00006 -0.00006 0.00000 2.89673 R24 2.84053 0.00029 -0.00026 0.00043 0.00017 2.84070 R25 2.06694 -0.00012 -0.00005 -0.00002 -0.00006 2.06687 R26 2.06440 -0.00001 -0.00000 0.00001 0.00001 2.06441 R27 2.06555 -0.00003 -0.00001 -0.00002 -0.00003 2.06552 R28 2.06501 0.00000 -0.00004 0.00007 0.00003 2.06504 R29 2.59077 -0.00002 0.00009 -0.00011 -0.00003 2.59074 R30 2.04196 0.00001 0.00001 0.00000 0.00001 2.04197 R31 2.77572 0.00002 -0.00000 -0.00001 -0.00001 2.77571 R32 2.70068 -0.00007 -0.00004 -0.00001 -0.00005 2.70063 R33 2.64951 0.00009 0.00003 0.00002 0.00005 2.64956 R34 2.64828 0.00014 0.00004 0.00005 0.00009 2.64836 R35 2.61661 -0.00004 0.00004 -0.00009 -0.00005 2.61656 R36 2.05063 -0.00001 -0.00001 0.00001 -0.00001 2.05063 R37 2.64881 0.00014 0.00004 0.00006 0.00010 2.64890 R38 2.04967 0.00001 -0.00001 0.00002 0.00001 2.04968 R39 2.64704 0.00004 0.00003 -0.00001 0.00003 2.64706 R40 2.61861 -0.00006 -0.00000 -0.00005 -0.00005 2.61856 R41 2.04984 0.00002 -0.00001 0.00003 0.00002 2.04987 R42 2.04897 -0.00002 -0.00001 0.00001 0.00000 2.04897 R43 2.63609 0.00003 0.00010 -0.00011 -0.00001 2.63608 R44 2.63792 0.00004 0.00001 -0.00000 0.00001 2.63793 R45 2.61934 0.00004 -0.00001 0.00005 0.00004 2.61938 R46 2.04629 -0.00000 -0.00003 0.00004 0.00001 2.04629 R47 2.61875 0.00002 0.00001 0.00001 0.00002 2.61877 R48 2.62828 -0.00004 -0.00006 0.00006 -0.00000 2.62828 R49 2.04869 0.00001 0.00001 -0.00001 0.00001 2.04870 R50 2.61711 -0.00000 0.00004 -0.00005 -0.00002 2.61710 R51 2.04931 -0.00000 -0.00001 0.00001 0.00000 2.04931 A1 1.56453 0.00010 -0.00024 0.00038 0.00014 1.56467 A2 1.85572 0.00041 0.00153 -0.00190 -0.00038 1.85534 A3 1.91409 -0.00007 -0.00021 0.00015 -0.00006 1.91404 A4 2.10953 0.00003 -0.00021 0.00047 0.00026 2.10979 A5 2.25885 0.00004 0.00040 -0.00056 -0.00018 2.25868 A6 1.78712 0.00009 0.00032 -0.00017 0.00016 1.78727 A7 1.78445 0.00002 0.00019 -0.00006 0.00013 1.78457 A8 1.96060 0.00004 -0.00031 0.00037 0.00007 1.96066 A9 2.01082 -0.00004 -0.00031 0.00012 -0.00019 2.01062 A10 2.12135 0.00002 0.00019 -0.00012 0.00008 2.12143 A11 2.15099 0.00003 0.00012 -0.00001 0.00012 2.15110 A12 1.92829 0.00001 0.00001 -0.00004 -0.00004 1.92826 A13 2.14581 -0.00001 -0.00002 -0.00004 -0.00007 2.14574 A14 2.20904 0.00000 0.00005 0.00008 0.00011 2.20915 A15 1.96567 0.00009 -0.00005 0.00002 -0.00003 1.96563 A16 1.90079 -0.00003 0.00015 -0.00021 -0.00006 1.90073 A17 1.85721 -0.00002 -0.00009 0.00034 0.00025 1.85746 A18 1.92872 -0.00003 0.00005 -0.00018 -0.00013 1.92859 A19 1.91271 -0.00001 0.00004 0.00002 0.00007 1.91277 A20 1.89634 -0.00001 -0.00011 0.00003 -0.00008 1.89626 A21 1.91801 -0.00004 -0.00023 0.00043 0.00019 1.91820 A22 1.92573 0.00023 -0.00015 0.00028 0.00012 1.92585 A23 1.87170 -0.00009 0.00041 -0.00051 -0.00010 1.87160 A24 1.90798 0.00006 -0.00017 0.00022 0.00004 1.90802 A25 1.91397 -0.00007 -0.00011 -0.00022 -0.00032 1.91365 A26 1.92623 -0.00009 0.00027 -0.00021 0.00006 1.92629 A27 1.94517 -0.00014 0.00035 -0.00047 -0.00014 1.94503 A28 1.92593 0.00061 -0.00019 0.00042 0.00022 1.92615 A29 1.88520 -0.00015 0.00013 -0.00013 0.00000 1.88520 A30 1.91094 -0.00025 -0.00005 0.00020 0.00013 1.91107 A31 1.90425 0.00010 0.00004 -0.00013 -0.00009 1.90416 A32 1.89129 -0.00017 -0.00025 0.00012 -0.00013 1.89117 A33 1.92256 0.00004 0.00027 -0.00035 -0.00008 1.92248 A34 1.92738 -0.00003 -0.00018 0.00020 0.00002 1.92740 A35 1.93047 0.00002 0.00002 0.00003 0.00004 1.93051 A36 1.89709 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3.13509 -0.00003 -0.00071 0.00077 0.00006 3.13515 D26 -0.00905 0.00003 0.00162 -0.00151 0.00012 -0.00894 D27 -3.12588 0.00009 0.00064 -0.00069 -0.00007 -3.12595 D28 0.01384 -0.00000 -0.00071 0.00099 0.00027 0.01411 D29 -3.14123 -0.00003 -0.00097 0.00107 0.00010 -3.14113 D30 0.91634 -0.00014 0.00078 0.00052 0.00130 0.91764 D31 3.03223 0.00015 0.00032 0.00128 0.00160 3.03383 D32 -1.13697 0.00003 0.00048 0.00102 0.00150 -1.13548 D33 3.04655 -0.00014 0.00097 0.00013 0.00111 3.04766 D34 -1.12074 0.00015 0.00051 0.00089 0.00140 -1.11934 D35 0.99323 0.00004 0.00067 0.00063 0.00130 0.99454 D36 -1.14736 -0.00017 0.00089 0.00007 0.00096 -1.14640 D37 0.96853 0.00012 0.00043 0.00083 0.00126 0.96979 D38 3.08251 0.00000 0.00059 0.00057 0.00116 3.08367 D39 -1.05051 0.00003 0.00020 0.00053 0.00073 -1.04979 D40 1.07655 0.00004 0.00018 0.00075 0.00094 1.07749 D41 3.14109 0.00009 -0.00014 0.00106 0.00092 -3.14118 D42 3.12147 -0.00010 0.00071 -0.00032 0.00038 3.12185 D43 -1.03466 -0.00009 0.00069 -0.00010 0.00060 -1.03405 D44 1.02988 -0.00004 0.00037 0.00021 0.00057 1.03046 D45 1.01495 0.00000 0.00078 -0.00006 0.00072 1.01567 D46 -3.14117 0.00002 0.00076 0.00017 0.00094 -3.14024 D47 -1.07664 0.00006 0.00044 0.00047 0.00091 -1.07573 D48 -0.01753 0.00014 0.00103 0.00163 0.00266 -0.01487 D49 3.14119 0.00015 0.00116 0.00182 0.00298 -3.13902 D50 2.06448 0.00000 0.00092 0.00172 0.00265 2.06713 D51 -1.05999 0.00001 0.00106 0.00192 0.00297 -1.05702 D52 -2.11578 -0.00003 0.00082 0.00172 0.00254 -2.11324 D53 1.04294 -0.00002 0.00095 0.00191 0.00285 1.04580 D54 1.00324 0.00025 0.00012 -0.00009 0.00003 1.00327 D55 3.09889 0.00025 0.00010 -0.00008 0.00002 3.09891 D56 -1.09240 0.00023 -0.00011 0.00018 0.00007 -1.09233 D57 -1.13247 -0.00026 0.00019 -0.00044 -0.00024 -1.13271 D58 0.96318 -0.00026 0.00018 -0.00043 -0.00025 0.96293 D59 3.05508 -0.00028 -0.00004 -0.00017 -0.00021 3.05487 D60 3.08353 0.00003 0.00051 -0.00063 -0.00011 3.08342 D61 -1.10401 0.00003 0.00050 -0.00061 -0.00012 -1.10413 D62 0.98789 0.00002 0.00028 -0.00035 -0.00007 0.98782 D63 2.37568 -0.00004 -0.00005 -0.00064 -0.00070 2.37498 D64 -0.79291 -0.00010 0.00106 -0.00156 -0.00050 -0.79341 D65 -1.76035 0.00002 0.00018 -0.00082 -0.00064 -1.76099 D66 1.35425 -0.00004 0.00129 -0.00174 -0.00044 1.35381 D67 0.31488 -0.00010 0.00004 -0.00080 -0.00075 0.31413 D68 -2.85371 -0.00016 0.00116 -0.00171 -0.00055 -2.85426 D69 -0.01217 -0.00003 -0.00052 -0.00000 -0.00052 -0.01270 D70 -3.13923 -0.00000 -0.00025 -0.00009 -0.00034 -3.13957 D71 3.10378 -0.00001 0.00005 -0.00025 -0.00019 3.10359 D72 -0.02328 0.00001 0.00033 -0.00034 -0.00001 -0.02329 D73 2.86749 0.00002 -0.00012 0.00051 0.00038 2.86787 D74 -0.27536 0.00001 -0.00021 0.00062 0.00041 -0.27495 D75 -0.28938 -0.00000 -0.00041 0.00060 0.00019 -0.28919 D76 2.85096 -0.00001 -0.00050 0.00071 0.00021 2.85117 D77 3.12964 -0.00001 -0.00014 0.00021 0.00006 3.12970 D78 -0.03141 0.00000 -0.00003 0.00013 0.00010 -0.03131 D79 -0.01071 0.00000 -0.00005 0.00010 0.00004 -0.01067 D80 3.11143 0.00001 0.00005 0.00002 0.00008 3.11151 D81 -3.13276 0.00000 0.00014 -0.00021 -0.00007 -3.13283 D82 0.00073 0.00000 0.00019 -0.00030 -0.00012 0.00061 D83 0.00761 -0.00000 0.00005 -0.00010 -0.00005 0.00756 D84 3.14109 -0.00001 0.00010 -0.00019 -0.00009 3.14100 D85 0.00637 -0.00000 -0.00000 -0.00004 -0.00004 0.00632 D86 3.13821 0.00001 0.00007 -0.00003 0.00004 3.13825 D87 -3.11601 -0.00001 -0.00012 0.00004 -0.00008 -3.11608 D88 0.01583 -0.00000 -0.00004 0.00005 0.00001 0.01584 D89 3.13921 0.00002 0.00014 0.00001 0.00015 3.13936 D90 0.00119 0.00001 0.00008 -0.00002 0.00005 0.00124 D91 0.00733 0.00001 0.00007 0.00000 0.00007 0.00739 D92 -3.13069 -0.00000 0.00000 -0.00004 -0.00003 -3.13073 D93 3.14093 -0.00002 -0.00014 -0.00001 -0.00016 3.14077 D94 0.00261 -0.00001 -0.00008 0.00000 -0.00008 0.00253 D95 -0.00424 -0.00001 -0.00008 0.00002 -0.00006 -0.00430 D96 3.14062 0.00000 -0.00002 0.00004 0.00002 3.14064 D97 -0.00023 0.00000 0.00002 0.00004 0.00006 -0.00017 D98 -3.13367 0.00001 -0.00002 0.00013 0.00010 -3.13356 D99 3.13808 -0.00000 -0.00006 0.00003 -0.00002 3.13806 D100 0.00465 0.00000 -0.00010 0.00012 0.00002 0.00467 D101 -3.12536 -0.00000 0.00001 0.00006 0.00006 -3.12530 D102 0.01433 0.00001 0.00017 0.00009 0.00026 0.01458 D103 0.00003 -0.00001 -0.00011 -0.00012 -0.00024 -0.00021 D104 3.13972 0.00000 0.00005 -0.00010 -0.00004 3.13968 D105 -0.01459 0.00006 0.00023 0.00017 0.00039 -0.01420 D106 3.12536 -0.00001 -0.00004 -0.00011 -0.00016 3.12521 D107 -3.13958 0.00007 0.00033 0.00036 0.00070 -3.13888 D108 0.00038 0.00000 0.00007 0.00008 0.00015 0.00053 D109 3.14112 0.00001 0.00007 0.00003 0.00010 3.14122 D110 -0.00031 0.00001 0.00004 0.00014 0.00018 -0.00014 D111 0.00145 -0.00001 -0.00012 0.00001 -0.00010 0.00135 D112 -3.13998 -0.00001 -0.00015 0.00012 -0.00002 -3.14000 D113 -3.14125 0.00000 0.00007 -0.00001 0.00007 -3.14118 D114 0.00010 -0.00000 -0.00007 0.00007 0.00001 0.00011 D115 0.00019 0.00000 0.00010 -0.00012 -0.00001 0.00018 D116 3.14154 -0.00001 -0.00004 -0.00004 -0.00007 3.14147 D117 0.00021 -0.00001 -0.00015 0.00007 -0.00008 0.00013 D118 -3.14046 -0.00002 -0.00019 0.00002 -0.00017 -3.14063 D119 -3.14114 -0.00000 -0.00002 -0.00001 -0.00002 -3.14116 D120 0.00138 -0.00001 -0.00006 -0.00006 -0.00011 0.00127 D121 3.13948 -0.00005 -0.00020 -0.00033 -0.00053 3.13895 D122 -0.00050 0.00001 0.00006 -0.00005 0.00001 -0.00050 D123 -0.00302 -0.00005 -0.00016 -0.00028 -0.00044 -0.00346 D124 3.14019 0.00002 0.00010 -0.00001 0.00010 3.14028 Item Value Threshold Converged? Maximum Force 0.000716 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.017771 0.000006 NO RMS Displacement 0.002848 0.000004 NO Predicted change in Energy=-5.203117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972914 7.953542 6.682808 2 9 0 -2.001165 10.818271 2.806204 3 9 0 2.376662 9.375771 -0.042479 4 8 0 1.073660 8.416890 4.466676 5 7 0 1.116596 11.183574 5.101109 6 7 0 2.112522 10.906842 5.966983 7 7 0 2.718067 12.580885 4.572887 8 7 0 -0.491863 7.382593 6.485231 9 7 0 3.774880 4.249957 11.979104 10 6 0 3.046683 11.769544 5.610004 11 6 0 1.495181 12.178136 4.278641 12 6 0 -0.111160 10.424039 5.116502 13 6 0 -0.060497 9.188181 4.178724 14 6 0 -1.358788 8.338760 4.371777 15 6 0 -1.372174 7.117336 3.445672 16 6 0 -1.480382 7.886631 5.800241 17 6 0 -2.188945 7.261727 8.040417 18 6 0 -0.866622 7.029454 7.762836 19 6 0 2.990183 4.724165 11.264832 20 6 0 0.124469 6.444717 8.675696 21 6 0 -0.112827 6.373492 10.055722 22 6 0 0.820785 5.808003 10.907643 23 6 0 2.022477 5.306213 10.388974 24 6 0 2.274997 5.379767 9.013122 25 6 0 1.331830 5.944534 8.169563 26 6 0 0.061924 9.648059 2.731676 27 6 0 1.177495 9.294173 1.972619 28 6 0 1.291731 9.732193 0.662500 29 6 0 0.328182 10.522980 0.056983 30 6 0 -0.789415 10.883395 0.802282 31 6 0 -0.901599 10.445092 2.111203 32 1 0 3.997811 11.818467 6.123059 33 1 0 0.855932 12.574063 3.501704 34 1 0 0.897990 7.979777 5.322544 35 1 0 -2.217133 8.974898 4.137590 36 1 0 -2.738744 7.047487 8.945647 37 1 0 -1.028101 6.779476 10.474043 38 1 0 0.630520 5.759751 11.974377 39 1 0 3.205579 4.992005 8.612715 40 1 0 1.522380 5.995541 7.103388 41 1 0 1.950558 8.678275 2.414899 42 1 0 0.452162 10.846640 -0.970246 43 1 0 -1.575978 11.499748 0.381034 44 1 0 -0.936985 11.081186 4.838491 45 1 0 -0.258086 10.095763 6.147048 46 1 0 -0.489126 6.499611 3.624728 47 1 0 -2.264931 6.512619 3.624564 48 1 0 -1.373181 7.428790 2.398225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917217 0.000000 3 F 8.710349 5.418595 0.000000 4 O 4.636883 4.240088 4.790589 0.000000 5 N 5.446005 3.888504 5.595749 2.838818 0.000000 6 N 5.924191 5.188525 6.207059 3.087073 1.348402 7 N 7.632256 5.338457 5.629469 4.478193 2.190024 8 N 2.553553 5.255199 7.403525 2.755938 4.353205 9 N 9.343448 12.674681 13.143342 9.005359 10.121677 10 C 7.207518 5.852092 6.174920 4.054664 2.080281 11 C 6.602354 4.030104 5.225164 3.789460 1.344966 12 C 4.092224 3.010816 5.822647 2.419653 1.443785 13 C 4.034469 2.882221 4.877857 1.401470 2.493579 14 C 2.845111 3.001940 5.874916 2.435552 3.840887 15 C 3.706839 3.808080 5.596561 2.951846 5.046656 16 C 1.735238 4.222557 7.157633 2.929625 4.254752 17 C 1.713569 6.330976 9.520880 4.974999 5.911600 18 C 2.541036 6.341177 8.771946 4.068703 5.317392 19 C 8.184274 11.558550 12.242104 7.970207 9.122816 20 C 3.980193 7.622154 9.469426 4.744078 6.018202 21 C 4.696083 8.710763 10.825197 6.068003 7.014026 22 C 6.069985 9.934762 11.621312 6.953868 7.918340 23 C 6.760025 10.201513 11.202765 6.756491 7.957733 24 C 6.292476 9.294553 9.898601 5.597991 7.094358 25 C 4.977687 7.976703 8.961177 4.459884 6.075301 26 C 5.262420 2.373033 3.623270 2.355762 3.014026 27 C 6.419428 3.622377 2.346333 2.645889 3.655269 28 C 7.589130 4.076542 1.342054 4.031046 4.673160 29 C 7.835866 3.615422 2.349947 4.943354 5.147930 30 C 6.923315 2.342709 3.607020 4.794005 4.711995 31 C 5.603368 1.353268 4.065562 3.682867 3.682119 32 H 7.990116 6.927455 6.827060 4.781734 3.122318 33 H 6.791811 3.424840 5.010282 4.273250 2.135299 34 H 4.103036 4.774318 5.737485 0.976952 3.218872 35 H 2.844733 2.284132 6.223876 3.353951 4.113437 36 H 2.448716 7.242623 10.600693 6.039111 6.837495 37 H 4.419751 8.720922 11.354752 6.571680 7.270779 38 H 6.767434 10.796749 12.670021 7.976361 8.769033 39 H 7.118217 9.735047 9.737396 5.784855 7.418271 40 H 4.921211 7.357981 7.951048 3.607843 5.575793 41 H 6.555979 4.510967 2.589743 2.246568 3.766661 42 H 8.869633 4.503464 2.593821 5.987493 6.116890 43 H 7.364738 2.554730 4.507107 5.763426 5.443256 44 H 4.162772 2.309067 6.141056 3.358484 2.072836 45 H 3.499491 3.836871 6.765392 2.723198 2.041341 46 H 4.199401 4.648340 5.471146 2.612878 5.166967 47 H 3.454034 4.390664 6.571852 3.934666 5.952540 48 H 4.603494 3.471223 4.879456 3.352889 5.253853 6 7 8 9 10 6 N 0.000000 7 N 2.261108 0.000000 8 N 4.412679 6.401793 0.000000 9 N 9.122673 11.197021 7.628968 0.000000 10 C 1.320736 1.357156 5.703741 9.881291 0.000000 11 C 2.201771 1.320696 5.640444 11.284954 2.084858 12 C 2.429235 3.598893 3.356895 10.015783 3.467838 13 C 3.297526 4.402979 2.960777 9.997105 4.285623 14 C 4.603229 5.887004 2.476388 10.047103 5.719410 15 C 5.732406 6.917446 3.175567 10.369836 6.771534 16 C 4.696641 6.416338 1.304007 8.889405 5.967203 17 C 6.007380 8.024710 2.305059 7.755722 7.323873 18 C 5.209081 7.337858 1.377471 6.859013 6.512841 19 C 8.189199 10.323963 6.483554 1.162243 9.034248 20 C 5.585700 7.823832 2.461222 5.390267 6.803792 21 C 6.497786 8.752552 3.729659 4.829397 7.672307 22 C 7.216430 9.465767 4.874434 3.507452 8.280071 23 C 7.136467 9.339784 5.086499 2.591353 8.103222 24 C 6.312996 8.471606 4.249360 3.510437 7.280520 25 C 5.485011 7.674561 2.868945 4.832462 6.589599 26 C 4.031960 4.364244 4.419071 11.333159 4.657709 27 C 4.407939 4.465113 5.177312 11.503055 4.780366 28 C 5.494637 5.043868 6.527329 12.817428 5.631025 29 C 6.185412 5.508168 7.201172 13.905665 6.307155 30 C 5.924182 5.422303 6.681322 13.775219 6.214105 31 C 4.915809 4.870676 5.355269 12.554865 5.439183 32 H 2.099936 2.149897 6.321813 9.572111 1.081787 33 H 3.230518 2.148261 6.137536 12.234268 3.145086 34 H 3.233899 5.004484 1.907921 8.154622 4.365987 35 H 5.081830 6.127710 3.320152 10.941601 6.138876 36 H 6.877633 8.917191 3.348793 7.710729 8.178967 37 H 6.871117 9.083708 4.069635 5.633143 8.072392 38 H 8.048457 10.279483 5.833017 3.488051 9.080788 39 H 6.571147 8.610980 4.890008 3.493897 7.414618 40 H 5.075487 7.155408 2.522540 5.647426 6.155714 41 H 4.196433 4.525080 4.920551 10.696363 4.578878 42 H 7.133412 6.234441 8.274958 14.907795 7.133230 43 H 6.720075 6.097485 7.442278 14.686947 6.984548 44 H 3.256284 3.959678 4.073018 10.947864 4.115663 45 H 2.511983 4.184651 2.744141 9.189731 3.743188 46 H 5.628358 6.940244 2.993684 9.645636 6.649470 47 H 6.630100 7.909074 3.476211 10.554492 7.732430 48 H 6.081366 6.929037 4.181205 11.331407 6.978027 11 12 13 14 15 11 C 0.000000 12 C 2.521745 0.000000 13 C 3.371935 1.552205 0.000000 14 C 4.784832 2.541570 1.563440 0.000000 15 C 5.875990 3.913581 2.558566 1.532882 0.000000 16 C 5.439325 2.963225 2.517822 1.503235 2.479420 17 C 7.203806 4.781912 4.811880 3.912554 4.669009 18 C 6.650312 4.370013 4.260963 3.668213 4.347553 19 C 10.324900 8.939175 8.913306 8.915887 9.268047 20 C 7.354253 5.344004 5.271012 4.930635 5.481379 21 C 8.345911 6.387708 6.516465 6.141817 6.769935 22 C 9.218300 7.464155 7.581597 7.339809 7.886979 23 C 9.210729 7.651373 7.614175 7.538962 7.938089 24 C 8.321132 6.806032 6.582550 6.595613 6.878772 25 C 7.350085 5.609756 5.327909 5.234015 5.567966 26 C 3.293724 2.513862 1.523293 2.534288 2.995160 27 C 3.706199 3.580675 2.531947 3.619600 3.661873 28 C 4.370412 4.720687 3.806349 4.767142 4.656169 29 C 4.682289 5.079523 4.349886 5.121927 5.096356 30 C 4.356697 4.391302 3.847783 4.420481 4.637922 31 C 3.666849 3.107581 2.561625 3.123436 3.616104 32 H 3.129600 4.454350 5.212361 6.623330 7.622714 33 H 1.081216 2.857525 3.572450 4.857964 5.894360 34 H 4.367217 2.652405 1.920224 2.475050 3.069218 35 H 4.905293 2.737407 2.167547 1.093742 2.154819 36 H 8.125922 5.741745 5.871893 4.948934 5.667638 37 H 8.596248 6.544223 6.809491 6.307009 7.044895 38 H 10.058213 8.326831 8.544229 8.270922 8.865249 39 H 8.564469 7.261629 6.923541 7.072465 7.222963 40 H 6.797383 5.121305 4.610002 4.610152 4.797474 41 H 3.991232 3.820607 2.723128 3.859588 3.813080 42 H 5.514670 6.127351 5.433709 6.173023 6.061043 43 H 5.008351 5.072229 4.697071 5.095592 5.351550 44 H 2.726199 1.091384 2.187920 2.813653 4.223913 45 H 3.301691 1.091502 2.176475 2.729503 4.172487 46 H 6.050679 4.215374 2.778316 2.167224 1.092437 47 H 6.831131 4.707846 3.510735 2.171224 1.093024 48 H 5.858306 4.237127 2.826442 2.173284 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.431245 0.000000 18 C 2.227832 1.370963 0.000000 19 C 7.736207 6.607529 5.696777 0.000000 20 C 3.594844 2.534358 1.468840 4.228030 0.000000 21 C 4.718994 3.026661 2.501163 3.716302 1.402089 22 C 5.975083 4.403722 3.772147 2.451240 2.423189 23 C 6.323373 5.203444 4.267675 1.429112 2.798918 24 C 5.541647 4.941124 3.762240 2.451836 2.423375 25 C 4.158601 3.761320 2.485089 3.717543 1.401454 26 C 3.859719 6.240490 5.747335 10.277849 6.752532 27 C 4.867872 7.230624 6.544768 10.512661 7.359315 28 C 6.122670 8.523612 7.897978 11.847975 8.739640 29 C 6.573147 8.983703 8.544733 12.896836 9.537083 30 C 5.868358 8.213755 7.956641 12.715598 9.084476 31 C 4.526557 6.851763 6.603693 11.474489 7.755539 32 H 6.750862 7.919349 7.020414 8.819425 7.099008 33 H 5.719585 7.621818 7.201884 11.244647 8.054447 34 H 2.427659 4.175117 3.157847 7.091338 3.768073 35 H 2.119324 4.262371 4.330247 9.797063 5.699063 36 H 3.490159 1.080564 2.214544 6.602806 2.938400 37 H 4.824394 2.739099 2.727491 4.582167 2.162067 38 H 6.862906 5.067677 4.646575 2.672808 3.406840 39 H 6.184424 5.880480 4.632096 2.674296 3.406990 40 H 3.780343 4.031771 2.685364 4.592217 2.151294 41 H 4.884527 7.126609 6.265426 9.748699 6.893546 42 H 7.637793 10.050825 9.621685 13.914862 10.607945 43 H 6.513952 8.775119 8.658968 13.609388 9.861354 44 H 3.380152 5.138872 4.997327 9.855568 6.111275 45 H 2.548439 3.917247 3.518997 8.099199 4.457639 46 H 2.763924 4.792548 4.188936 8.580734 5.088398 47 H 2.690167 4.479586 4.398600 9.443966 5.588182 48 H 3.434360 5.703307 5.403252 10.245520 6.528247 21 22 23 24 25 21 C 0.000000 22 C 1.384622 0.000000 23 C 2.410325 1.401740 0.000000 24 C 2.788586 2.426382 1.400766 0.000000 25 C 2.414256 2.788707 2.410442 1.385684 0.000000 26 C 8.024648 9.064675 9.018293 7.910283 6.700700 27 C 8.690907 9.597671 9.351623 8.129931 7.045993 28 C 10.074039 10.981075 10.711096 9.468015 8.408565 29 C 10.834552 11.841051 11.697664 10.509765 9.369282 30 C 10.316159 11.422376 11.441869 10.348838 9.119696 31 C 8.961890 10.091906 10.172502 9.131527 7.870639 32 H 7.874702 8.313327 8.031776 7.264806 6.767475 33 H 9.074179 10.031387 10.080524 9.173188 8.121948 34 H 5.099498 5.992987 5.837905 4.719806 3.526465 35 H 6.798507 8.067948 8.397222 7.541552 6.167256 36 H 2.929501 4.249235 5.271096 5.284264 4.288168 37 H 1.085146 2.133107 3.388770 3.873491 3.402503 38 H 2.147203 1.084643 2.157949 3.408478 3.873318 39 H 3.873319 3.408782 2.157210 1.084744 2.148170 40 H 3.396030 3.872952 3.394163 2.143057 1.084269 41 H 8.243286 9.035572 8.658052 7.383900 6.400963 42 H 11.912188 12.907672 12.735545 11.527232 10.408678 43 H 11.046217 12.204505 12.307219 11.260424 9.998847 44 H 7.075388 8.229874 8.539122 7.762124 6.529071 45 H 5.399457 6.497085 6.792252 6.072192 4.883759 46 H 6.443228 7.432028 7.313506 6.158671 4.927425 47 H 6.783118 7.941119 8.099045 7.136586 5.823781 48 H 7.831948 8.935919 8.938003 7.827169 6.544345 26 27 28 29 30 26 C 0.000000 27 C 1.394956 0.000000 28 C 2.408525 1.386117 0.000000 29 C 2.826723 2.429189 1.385793 0.000000 30 C 2.444053 2.786404 2.382430 1.390824 0.000000 31 C 1.395932 2.380432 2.723539 2.395465 1.384908 32 H 5.630574 5.617152 6.441514 7.207062 7.218210 33 H 3.128082 3.633069 4.040697 4.043707 3.585026 34 H 3.192924 3.609398 4.994196 5.875261 5.631261 35 H 2.761130 4.038878 4.996186 5.052380 4.099393 36 H 7.295214 8.307084 9.594941 10.024641 9.210237 37 H 8.328336 9.135785 10.505548 11.152061 10.509143 38 H 10.043394 10.621982 12.007333 12.837603 12.372698 39 H 8.133144 8.167781 9.451884 10.586390 10.567465 40 H 5.880960 6.109396 7.449886 8.460239 8.302979 41 H 2.146571 1.082852 2.148417 3.405115 3.869178 42 H 3.910640 3.405395 2.147726 1.084124 2.164421 43 H 3.411304 3.870313 3.380419 2.164466 1.084447 44 H 2.736849 3.984679 4.921977 4.977455 4.043746 45 H 3.459423 4.486568 5.710900 6.133116 5.428554 46 H 3.318722 3.649200 4.732423 5.439144 5.222445 47 H 4.005308 4.724010 5.638203 5.961114 5.407968 48 H 2.663807 3.188533 3.926851 4.236751 3.849949 31 32 33 34 35 31 C 0.000000 32 H 6.479612 0.000000 33 H 3.091105 4.160989 0.000000 34 H 4.430464 4.998525 4.942134 0.000000 35 H 2.828135 7.117127 4.775152 3.478271 0.000000 36 H 7.850378 8.724128 8.549927 5.217459 5.206188 37 H 9.131804 8.341599 9.259607 5.629254 6.810603 38 H 11.026424 9.071086 10.875286 7.017617 8.936527 39 H 9.427340 7.309350 9.440915 5.007692 8.080593 40 H 7.113094 6.402755 7.529491 2.738332 5.626409 41 H 3.368780 5.272808 4.190050 3.170205 4.519436 42 H 3.389578 7.989433 4.810962 6.929420 6.059583 43 H 2.135550 8.008718 4.099625 6.552041 4.571397 44 H 2.800708 5.152272 2.688909 3.635957 2.562516 45 H 4.101729 4.591399 3.792209 2.548277 3.021940 46 H 4.245905 7.393543 6.222803 2.645290 3.062038 47 H 4.428689 8.580002 6.818797 3.878113 2.515611 48 H 3.066406 7.873449 5.714932 3.743454 2.475499 36 37 38 39 40 36 H 0.000000 37 H 2.309573 0.000000 38 H 4.709927 2.458020 0.000000 39 H 6.298479 4.958190 4.303619 0.000000 40 H 4.760009 4.298933 4.957574 2.473522 0.000000 41 H 8.203639 8.799299 10.081861 7.319603 5.418703 42 H 11.087848 12.235389 13.909404 11.562491 9.479562 43 H 9.722512 11.155715 13.123331 11.531461 9.224217 44 H 6.032064 7.090308 9.038563 8.275490 6.086216 45 H 4.824707 5.505776 7.317676 6.642653 4.571265 46 H 5.802855 6.876187 8.456811 6.387781 4.049855 47 H 5.368845 6.965366 8.869601 7.557804 5.168492 48 H 6.699171 8.109225 9.924878 8.094619 5.707631 41 42 43 44 45 41 H 0.000000 42 H 4.290245 0.000000 43 H 4.953159 2.523066 0.000000 44 H 4.470535 5.977136 4.522436 0.000000 45 H 4.562490 7.191949 6.079057 1.773213 0.000000 46 H 3.487452 6.395034 6.058397 4.760738 4.398611 47 H 4.891188 6.875945 5.988874 4.910078 4.819675 48 H 3.550878 5.134216 4.547844 4.414200 4.733904 46 47 48 46 H 0.000000 47 H 1.775854 0.000000 48 H 1.774609 1.771581 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305960 0.0726805 0.0656859 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2254325148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.001956 -0.000492 0.001443 Rot= 1.000000 0.000040 -0.000007 0.000053 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1104 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2967 2789. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74763651 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008436 0.000064542 0.000056067 2 9 -0.000019544 0.000044208 -0.000031453 3 9 0.000037091 -0.000013377 -0.000020024 4 8 0.000055948 0.000015300 0.000104523 5 7 0.000082749 0.000014831 0.000036469 6 7 0.000024248 -0.000026951 -0.000020959 7 7 0.000090880 0.000014064 -0.000059286 8 7 -0.000071274 -0.000110742 0.000092323 9 7 0.000101463 -0.000025503 -0.000001075 10 6 -0.000045316 0.000049003 0.000042599 11 6 -0.000009132 0.000092547 -0.000008780 12 6 -0.000051216 0.000091946 0.000057642 13 6 0.000056180 0.000009466 -0.000102982 14 6 -0.000136145 -0.000104612 0.000046454 15 6 -0.000040035 -0.000028198 -0.000025651 16 6 -0.000122655 -0.000082110 0.000031825 17 6 -0.000045512 -0.000021362 -0.000018642 18 6 -0.000021200 0.000022959 -0.000063725 19 6 -0.000189877 0.000038057 0.000020371 20 6 -0.000024311 0.000009317 -0.000018479 21 6 -0.000025221 0.000005564 0.000068115 22 6 -0.000041588 0.000011204 0.000078432 23 6 0.000089006 -0.000013532 -0.000059858 24 6 0.000035589 -0.000010425 -0.000042796 25 6 0.000063744 -0.000027152 -0.000040315 26 6 -0.000045667 0.000107545 -0.000040232 27 6 -0.000003940 0.000007570 -0.000006019 28 6 0.000003513 0.000003027 -0.000006284 29 6 -0.000045834 0.000019639 0.000032904 30 6 -0.000015003 0.000022490 -0.000010254 31 6 0.000027518 -0.000105683 -0.000061909 32 1 -0.000005026 -0.000006287 -0.000002399 33 1 0.000021596 0.000014057 0.000029606 34 1 0.000288971 0.000000198 -0.000018932 35 1 0.000010197 -0.000085034 0.000041243 36 1 -0.000016000 -0.000003057 -0.000004781 37 1 0.000013538 -0.000021399 0.000012707 38 1 -0.000019567 0.000005237 -0.000000573 39 1 0.000001539 0.000000487 -0.000020837 40 1 0.000003481 -0.000008965 0.000020986 41 1 -0.000004607 -0.000002780 -0.000012475 42 1 0.000002856 0.000003114 -0.000009255 43 1 0.000007194 0.000001028 -0.000002745 44 1 0.000011290 -0.000010326 0.000018505 45 1 -0.000004640 0.000046392 -0.000064395 46 1 -0.000023922 -0.000023335 -0.000022449 47 1 0.000011704 0.000022547 -0.000000390 48 1 -0.000004630 -0.000005510 0.000007183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288971 RMS 0.000053379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607327 RMS 0.000093329 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= -4.16D-06 DEPred=-5.20D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.7838D-01 4.0360D-02 Trust test= 7.99D-01 RLast= 1.35D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00329 0.00523 0.00736 0.00881 Eigenvalues --- 0.01069 0.01176 0.01259 0.01543 0.01603 Eigenvalues --- 0.01712 0.01801 0.01828 0.02066 0.02077 Eigenvalues --- 0.02079 0.02133 0.02143 0.02150 0.02177 Eigenvalues --- 0.02183 0.02185 0.02202 0.02213 0.02216 Eigenvalues --- 0.02219 0.02236 0.02242 0.02252 0.02264 Eigenvalues --- 0.02267 0.02273 0.02377 0.02450 0.02511 Eigenvalues --- 0.02733 0.02985 0.04162 0.04472 0.04988 Eigenvalues --- 0.05393 0.05499 0.05593 0.05626 0.05902 Eigenvalues --- 0.06842 0.07281 0.08300 0.09550 0.12720 Eigenvalues --- 0.15617 0.15657 0.15892 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16018 0.16030 0.16172 0.17054 Eigenvalues --- 0.18589 0.19044 0.20453 0.21770 0.22029 Eigenvalues --- 0.22299 0.22856 0.22930 0.23468 0.23615 Eigenvalues --- 0.23867 0.24071 0.24588 0.24857 0.24980 Eigenvalues --- 0.24999 0.25000 0.25089 0.25401 0.25722 Eigenvalues --- 0.26361 0.27608 0.28928 0.29229 0.30215 Eigenvalues --- 0.30498 0.31458 0.33463 0.34425 0.34442 Eigenvalues --- 0.34496 0.34563 0.34593 0.34770 0.35331 Eigenvalues --- 0.35388 0.35419 0.35453 0.35482 0.35494 Eigenvalues --- 0.35637 0.35792 0.35857 0.35887 0.35984 Eigenvalues --- 0.37187 0.39210 0.41215 0.41744 0.42453 Eigenvalues --- 0.42948 0.43197 0.45510 0.45730 0.46696 Eigenvalues --- 0.46736 0.46915 0.47036 0.47103 0.47630 Eigenvalues --- 0.47787 0.48126 0.48487 0.50116 0.52150 Eigenvalues --- 0.52676 0.53775 0.54534 0.56562 0.59536 Eigenvalues --- 0.63191 0.64296 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.37479200D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52596 0.20255 0.42327 -0.06853 3.00000 RFO-DIIS coefs: -1.00996 -0.70504 -0.46002 -0.90823 Iteration 1 RMS(Cart)= 0.00072417 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27912 0.00005 0.00007 -0.00009 -0.00002 3.27911 R2 3.23818 -0.00006 -0.00002 -0.00002 -0.00004 3.23813 R3 2.55731 0.00001 -0.00001 -0.00001 -0.00002 2.55729 R4 2.53611 0.00004 0.00006 -0.00006 0.00001 2.53612 R5 2.64839 0.00029 0.00025 -0.00014 0.00011 2.64850 R6 1.84617 -0.00007 -0.00010 0.00019 0.00009 1.84626 R7 2.54811 0.00000 0.00004 -0.00006 -0.00003 2.54808 R8 2.54162 0.00012 -0.00002 0.00005 0.00003 2.54165 R9 2.72836 0.00022 0.00006 0.00005 0.00010 2.72846 R10 2.49583 0.00001 -0.00000 0.00000 0.00000 2.49583 R11 2.56465 0.00001 -0.00003 0.00006 0.00003 2.56469 R12 2.49575 0.00005 0.00004 -0.00003 0.00001 2.49576 R13 2.46422 0.00002 -0.00011 0.00016 0.00005 2.46426 R14 2.60304 0.00000 -0.00008 0.00008 -0.00000 2.60304 R15 2.19632 0.00008 -0.00001 0.00004 0.00003 2.19635 R16 2.04428 -0.00001 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04320 -0.00003 0.00001 -0.00003 -0.00003 2.04318 R18 2.93324 0.00023 -0.00006 0.00020 0.00014 2.93338 R19 2.06242 -0.00002 0.00002 -0.00007 -0.00005 2.06236 R20 2.06264 -0.00007 0.00006 -0.00011 -0.00005 2.06259 R21 2.95447 0.00061 -0.00016 0.00041 0.00026 2.95473 R22 2.87861 0.00018 0.00013 -0.00001 0.00012 2.87873 R23 2.89673 0.00005 0.00005 -0.00003 0.00002 2.89675 R24 2.84070 0.00018 -0.00030 0.00033 0.00003 2.84073 R25 2.06687 -0.00007 0.00005 -0.00011 -0.00006 2.06681 R26 2.06441 -0.00001 -0.00000 0.00001 0.00000 2.06441 R27 2.06552 -0.00002 0.00004 -0.00008 -0.00004 2.06548 R28 2.06504 -0.00001 -0.00005 0.00006 0.00001 2.06505 R29 2.59074 0.00001 0.00007 -0.00006 0.00001 2.59075 R30 2.04197 0.00000 -0.00002 0.00003 0.00001 2.04198 R31 2.77571 0.00003 -0.00001 0.00002 0.00001 2.77572 R32 2.70063 -0.00005 0.00007 -0.00015 -0.00008 2.70055 R33 2.64956 0.00009 -0.00007 0.00015 0.00008 2.64964 R34 2.64836 0.00008 -0.00011 0.00021 0.00009 2.64846 R35 2.61656 -0.00001 0.00007 -0.00010 -0.00003 2.61653 R36 2.05063 -0.00001 0.00001 -0.00002 -0.00002 2.05061 R37 2.64890 0.00007 -0.00010 0.00019 0.00009 2.64899 R38 2.04968 0.00000 -0.00002 0.00002 0.00000 2.04968 R39 2.64706 0.00005 -0.00005 0.00010 0.00005 2.64712 R40 2.61856 -0.00002 0.00006 -0.00008 -0.00003 2.61854 R41 2.04987 0.00001 -0.00003 0.00004 0.00001 2.04988 R42 2.04897 -0.00002 -0.00000 -0.00000 -0.00001 2.04897 R43 2.63608 0.00004 0.00002 0.00000 0.00002 2.63611 R44 2.63793 0.00004 0.00002 -0.00001 0.00001 2.63794 R45 2.61938 0.00002 -0.00004 0.00006 0.00002 2.61940 R46 2.04629 -0.00001 -0.00003 0.00003 0.00001 2.04630 R47 2.61877 0.00001 -0.00004 0.00008 0.00003 2.61880 R48 2.62828 -0.00004 0.00001 -0.00003 -0.00003 2.62825 R49 2.04870 0.00001 -0.00001 0.00003 0.00002 2.04871 R50 2.61710 0.00000 0.00001 -0.00000 0.00001 2.61710 R51 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.56467 0.00004 -0.00023 0.00022 -0.00001 1.56467 A2 1.85534 0.00048 0.00107 -0.00084 0.00023 1.85557 A3 1.91404 -0.00005 -0.00002 0.00003 0.00001 1.91405 A4 2.10979 -0.00003 -0.00005 0.00003 -0.00003 2.10976 A5 2.25868 0.00008 0.00008 -0.00004 0.00002 2.25870 A6 1.78727 0.00003 -0.00002 -0.00000 -0.00002 1.78726 A7 1.78457 -0.00003 -0.00005 -0.00000 -0.00004 1.78453 A8 1.96066 0.00000 -0.00017 0.00010 -0.00007 1.96060 A9 2.01062 0.00003 0.00005 -0.00001 0.00004 2.01066 A10 2.12143 -0.00002 0.00000 -0.00004 -0.00004 2.12139 A11 2.15110 -0.00001 -0.00004 0.00005 0.00000 2.15110 A12 1.92826 0.00002 0.00004 -0.00002 0.00001 1.92827 A13 2.14574 0.00001 0.00009 -0.00014 -0.00006 2.14568 A14 2.20915 -0.00003 -0.00009 0.00016 0.00005 2.20919 A15 1.96563 0.00012 0.00008 -0.00001 0.00006 1.96570 A16 1.90073 -0.00004 -0.00009 0.00020 0.00012 1.90085 A17 1.85746 -0.00004 -0.00012 0.00012 -0.00000 1.85746 A18 1.92859 -0.00001 0.00006 -0.00002 0.00004 1.92862 A19 1.91277 -0.00003 -0.00002 -0.00008 -0.00010 1.91268 A20 1.89626 0.00000 0.00008 -0.00022 -0.00013 1.89612 A21 1.91820 -0.00013 -0.00030 0.00023 -0.00007 1.91813 A22 1.92585 0.00025 -0.00006 0.00018 0.00011 1.92596 A23 1.87160 -0.00004 0.00034 -0.00022 0.00012 1.87172 A24 1.90802 0.00008 -0.00019 0.00023 0.00004 1.90806 A25 1.91365 0.00004 0.00018 -0.00026 -0.00008 1.91357 A26 1.92629 -0.00020 0.00005 -0.00016 -0.00011 1.92618 A27 1.94503 -0.00009 0.00036 -0.00039 -0.00004 1.94499 A28 1.92615 0.00053 -0.00030 0.00030 -0.00001 1.92613 A29 1.88520 -0.00016 -0.00002 0.00013 0.00011 1.88531 A30 1.91107 -0.00025 -0.00024 0.00045 0.00018 1.91125 A31 1.90416 0.00009 0.00017 -0.00024 -0.00008 1.90409 A32 1.89117 -0.00013 0.00008 -0.00025 -0.00017 1.89100 A33 1.92248 0.00006 0.00015 -0.00009 0.00006 1.92254 A34 1.92740 -0.00003 -0.00005 0.00001 -0.00004 1.92736 A35 1.93051 -0.00000 0.00001 -0.00003 -0.00003 1.93048 A36 1.89712 -0.00002 -0.00008 0.00009 0.00002 1.89713 A37 1.89549 -0.00002 0.00001 0.00003 0.00002 1.89551 A38 1.89000 0.00000 -0.00001 -0.00001 -0.00003 1.88997 A39 1.98206 -0.00005 0.00030 -0.00023 0.00004 1.98209 A40 2.14277 -0.00023 -0.00010 0.00022 0.00007 2.14284 A41 2.15808 0.00028 -0.00007 0.00002 -0.00010 2.15799 A42 1.92758 -0.00002 0.00013 -0.00013 -0.00000 1.92758 A43 2.10712 -0.00000 -0.00007 0.00004 -0.00003 2.10709 A44 2.24821 0.00002 -0.00005 0.00009 0.00004 2.24826 A45 1.98971 0.00003 0.00001 0.00003 0.00003 1.98974 A46 2.08853 -0.00001 -0.00005 0.00002 -0.00002 2.08851 A47 2.20485 -0.00001 0.00004 -0.00006 -0.00002 2.20484 A48 2.11499 0.00002 0.00009 -0.00012 -0.00004 2.11495 A49 2.09316 -0.00002 -0.00003 0.00001 -0.00001 2.09314 A50 2.07503 0.00001 -0.00006 0.00011 0.00005 2.07509 A51 2.10856 -0.00001 0.00004 -0.00006 -0.00003 2.10854 A52 2.09807 0.00003 -0.00005 0.00011 0.00006 2.09813 A53 2.07639 -0.00002 0.00002 -0.00005 -0.00003 2.07636 A54 2.09045 -0.00002 0.00004 -0.00010 -0.00006 2.09039 A55 2.10018 -0.00001 0.00004 -0.00008 -0.00004 2.10014 A56 2.09251 0.00003 -0.00008 0.00018 0.00010 2.09261 A57 2.09385 -0.00005 0.00004 -0.00012 -0.00008 2.09377 A58 2.09588 0.00000 0.00006 -0.00009 -0.00003 2.09584 A59 2.09345 0.00005 -0.00010 0.00021 0.00011 2.09357 A60 2.09052 -0.00003 0.00006 -0.00014 -0.00008 2.09044 A61 2.09260 0.00003 -0.00008 0.00018 0.00010 2.09270 A62 2.10006 -0.00001 0.00002 -0.00004 -0.00002 2.10004 A63 2.10830 0.00000 0.00002 -0.00002 -0.00001 2.10829 A64 2.08258 0.00001 -0.00010 0.00017 0.00006 2.08264 A65 2.09228 -0.00001 0.00009 -0.00014 -0.00006 2.09222 A66 2.09970 -0.00004 0.00004 0.00001 0.00003 2.09973 A67 2.14021 0.00010 0.00004 0.00000 0.00003 2.14024 A68 2.04314 -0.00007 -0.00004 -0.00001 -0.00005 2.04309 A69 2.09445 0.00003 0.00002 0.00001 0.00003 2.09448 A70 2.08630 -0.00001 0.00009 -0.00009 -0.00002 2.08628 A71 2.10243 -0.00002 -0.00008 0.00008 -0.00001 2.10242 A72 2.07054 0.00000 -0.00003 0.00003 0.00000 2.07054 A73 2.07615 0.00001 -0.00002 0.00005 0.00002 2.07617 A74 2.13650 -0.00001 0.00005 -0.00008 -0.00003 2.13647 A75 2.06285 0.00000 -0.00006 0.00009 0.00003 2.06288 A76 2.10002 -0.00000 0.00005 -0.00006 -0.00001 2.10001 A77 2.12031 -0.00000 0.00001 -0.00003 -0.00002 2.12029 A78 2.08236 0.00000 0.00004 -0.00007 -0.00003 2.08233 A79 2.11994 -0.00001 -0.00002 -0.00000 -0.00002 2.11992 A80 2.08089 0.00001 -0.00002 0.00007 0.00005 2.08094 A81 2.08290 0.00005 0.00006 -0.00009 -0.00003 2.08287 A82 2.05323 -0.00009 -0.00005 0.00003 -0.00003 2.05321 A83 2.14705 0.00004 -0.00000 0.00006 0.00006 2.14711 A84 3.13922 0.00014 0.00086 0.00092 0.00178 3.14100 A85 3.14321 -0.00004 -0.00041 -0.00116 -0.00157 3.14163 D1 0.00151 -0.00002 -0.00075 -0.00029 -0.00104 0.00046 D2 3.11877 -0.00008 -0.00023 -0.00023 -0.00048 3.11829 D3 0.00630 0.00002 0.00040 0.00058 0.00098 0.00728 D4 -3.11235 0.00002 0.00023 0.00021 0.00045 -3.11190 D5 1.26175 0.00001 -0.00043 0.00033 -0.00010 1.26165 D6 -0.84372 -0.00017 0.00005 -0.00022 -0.00017 -0.84388 D7 -2.94237 -0.00004 -0.00017 0.00001 -0.00016 -2.94253 D8 0.00300 0.00000 0.00019 -0.00002 0.00017 0.00317 D9 3.10848 0.00002 -0.00019 0.00058 0.00042 3.10890 D10 -0.00446 0.00002 0.00013 0.00014 0.00026 -0.00420 D11 -3.13634 0.00001 0.00003 0.00003 0.00004 -3.13630 D12 -3.10593 0.00000 0.00049 -0.00053 -0.00002 -3.10596 D13 0.04537 -0.00000 0.00039 -0.00064 -0.00024 0.04513 D14 -1.57460 0.00002 -0.00009 0.00056 0.00047 -1.57413 D15 2.56291 -0.00001 -0.00016 0.00045 0.00029 2.56320 D16 0.52164 0.00003 -0.00016 0.00054 0.00038 0.52203 D17 1.52297 0.00004 -0.00052 0.00130 0.00078 1.52375 D18 -0.62271 0.00000 -0.00058 0.00119 0.00060 -0.62211 D19 -2.66397 0.00004 -0.00058 0.00127 0.00069 -2.66328 D20 -0.00068 -0.00002 -0.00045 -0.00011 -0.00056 -0.00124 D21 3.13294 0.00001 0.00008 0.00006 0.00013 3.13307 D22 -0.00187 0.00003 0.00052 0.00019 0.00071 -0.00117 D23 -3.13534 0.00000 -0.00001 0.00002 0.00001 -3.13533 D24 0.00371 -0.00003 -0.00036 -0.00019 -0.00055 0.00316 D25 3.13515 -0.00002 -0.00025 -0.00007 -0.00033 3.13483 D26 -0.00894 0.00003 0.00088 -0.00008 0.00081 -0.00813 D27 -3.12595 0.00009 0.00040 -0.00015 0.00023 -3.12572 D28 0.01411 -0.00001 -0.00057 0.00055 -0.00003 0.01408 D29 -3.14113 -0.00003 -0.00055 0.00031 -0.00024 -3.14137 D30 0.91764 -0.00014 -0.00026 -0.00025 -0.00051 0.91713 D31 3.03383 0.00014 -0.00067 0.00026 -0.00041 3.03343 D32 -1.13548 -0.00003 -0.00061 0.00004 -0.00057 -1.13604 D33 3.04766 -0.00011 -0.00027 -0.00001 -0.00029 3.04737 D34 -1.11934 0.00017 -0.00068 0.00050 -0.00018 -1.11952 D35 0.99454 -0.00001 -0.00062 0.00028 -0.00034 0.99420 D36 -1.14640 -0.00014 -0.00015 -0.00034 -0.00049 -1.14689 D37 0.96979 0.00014 -0.00056 0.00017 -0.00038 0.96941 D38 3.08367 -0.00003 -0.00049 -0.00005 -0.00054 3.08312 D39 -1.04979 -0.00000 -0.00030 -0.00003 -0.00034 -1.05012 D40 1.07749 -0.00001 -0.00063 0.00048 -0.00014 1.07735 D41 -3.14118 0.00004 -0.00070 0.00042 -0.00029 -3.14147 D42 3.12185 -0.00005 0.00025 -0.00058 -0.00034 3.12151 D43 -1.03405 -0.00005 -0.00008 -0.00007 -0.00014 -1.03420 D44 1.03046 -0.00000 -0.00015 -0.00013 -0.00029 1.03017 D45 1.01567 -0.00002 0.00011 -0.00030 -0.00020 1.01547 D46 -3.14024 -0.00003 -0.00022 0.00021 0.00000 -3.14023 D47 -1.07573 0.00002 -0.00029 0.00015 -0.00015 -1.07587 D48 -0.01487 0.00010 -0.00083 0.00036 -0.00046 -0.01533 D49 -3.13902 0.00009 -0.00075 0.00002 -0.00074 -3.13976 D50 2.06713 -0.00006 -0.00089 0.00037 -0.00052 2.06662 D51 -1.05702 -0.00007 -0.00082 0.00002 -0.00080 -1.05782 D52 -2.11324 -0.00006 -0.00097 0.00038 -0.00059 -2.11383 D53 1.04580 -0.00008 -0.00090 0.00003 -0.00088 1.04492 D54 1.00327 0.00022 -0.00027 0.00040 0.00014 1.00341 D55 3.09891 0.00022 -0.00029 0.00047 0.00018 3.09909 D56 -1.09233 0.00020 -0.00034 0.00044 0.00009 -1.09224 D57 -1.13271 -0.00022 0.00007 -0.00002 0.00006 -1.13265 D58 0.96293 -0.00022 0.00005 0.00004 0.00009 0.96302 D59 3.05487 -0.00024 -0.00001 0.00002 0.00001 3.05488 D60 3.08342 0.00003 0.00003 0.00017 0.00020 3.08362 D61 -1.10413 0.00003 0.00001 0.00023 0.00024 -1.10389 D62 0.98782 0.00001 -0.00005 0.00020 0.00015 0.98797 D63 2.37498 -0.00005 -0.00005 -0.00033 -0.00038 2.37460 D64 -0.79341 -0.00012 0.00052 -0.00026 0.00025 -0.79316 D65 -1.76099 0.00002 -0.00000 -0.00032 -0.00032 -1.76130 D66 1.35381 -0.00004 0.00056 -0.00025 0.00031 1.35412 D67 0.31413 -0.00009 0.00009 -0.00050 -0.00040 0.31372 D68 -2.85426 -0.00015 0.00066 -0.00043 0.00022 -2.85404 D69 -0.01270 -0.00001 0.00000 -0.00075 -0.00075 -0.01345 D70 -3.13957 0.00001 -0.00002 -0.00050 -0.00053 -3.14010 D71 3.10359 -0.00001 0.00018 -0.00035 -0.00017 3.10341 D72 -0.02329 0.00001 0.00015 -0.00010 0.00005 -0.02324 D73 2.86787 0.00002 -0.00004 0.00027 0.00023 2.86810 D74 -0.27495 0.00001 -0.00008 0.00033 0.00025 -0.27470 D75 -0.28919 -0.00000 -0.00002 0.00001 -0.00001 -0.28920 D76 2.85117 -0.00001 -0.00005 0.00007 0.00002 2.85119 D77 3.12970 -0.00001 -0.00006 0.00010 0.00004 3.12974 D78 -0.03131 -0.00000 -0.00007 0.00018 0.00011 -0.03120 D79 -0.01067 0.00000 -0.00002 0.00004 0.00001 -0.01065 D80 3.11151 0.00001 -0.00003 0.00012 0.00008 3.11159 D81 -3.13283 0.00001 0.00007 -0.00011 -0.00004 -3.13287 D82 0.00061 0.00000 0.00015 -0.00022 -0.00007 0.00054 D83 0.00756 -0.00000 0.00003 -0.00005 -0.00002 0.00754 D84 3.14100 -0.00000 0.00011 -0.00016 -0.00005 3.14095 D85 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00632 D86 3.13825 0.00000 -0.00001 0.00007 0.00005 3.13830 D87 -3.11608 -0.00001 0.00000 -0.00009 -0.00008 -3.11617 D88 0.01584 -0.00000 -0.00001 -0.00001 -0.00003 0.01581 D89 3.13936 0.00000 -0.00002 0.00008 0.00006 3.13942 D90 0.00124 -0.00000 0.00002 -0.00001 0.00001 0.00125 D91 0.00739 0.00000 -0.00000 0.00001 0.00000 0.00740 D92 -3.13073 -0.00000 0.00004 -0.00008 -0.00004 -3.13077 D93 3.14077 -0.00000 0.00003 -0.00009 -0.00006 3.14071 D94 0.00253 -0.00000 -0.00001 -0.00001 -0.00002 0.00251 D95 -0.00430 -0.00000 -0.00001 -0.00001 -0.00002 -0.00432 D96 3.14064 0.00000 -0.00005 0.00008 0.00003 3.14067 D97 -0.00017 0.00000 -0.00002 0.00004 0.00002 -0.00015 D98 -3.13356 0.00000 -0.00009 0.00015 0.00005 -3.13351 D99 3.13806 -0.00000 0.00002 -0.00005 -0.00002 3.13804 D100 0.00467 0.00000 -0.00005 0.00006 0.00001 0.00467 D101 -3.12530 -0.00001 0.00002 -0.00008 -0.00007 -3.12537 D102 0.01458 -0.00000 -0.00006 0.00005 -0.00000 0.01458 D103 -0.00021 0.00001 -0.00005 0.00025 0.00020 -0.00001 D104 3.13968 0.00001 -0.00012 0.00038 0.00027 3.13994 D105 -0.01420 0.00002 -0.00020 0.00036 0.00016 -0.01404 D106 3.12521 0.00000 0.00008 -0.00004 0.00003 3.12524 D107 -3.13888 0.00000 -0.00015 0.00003 -0.00012 -3.13900 D108 0.00053 -0.00002 0.00013 -0.00038 -0.00024 0.00029 D109 3.14122 -0.00000 0.00001 -0.00005 -0.00004 3.14118 D110 -0.00014 -0.00000 -0.00007 0.00003 -0.00004 -0.00018 D111 0.00135 -0.00000 0.00006 -0.00018 -0.00011 0.00124 D112 -3.14000 -0.00000 -0.00002 -0.00010 -0.00011 -3.14012 D113 -3.14118 -0.00000 0.00004 -0.00012 -0.00008 -3.14126 D114 0.00011 -0.00000 -0.00005 0.00004 -0.00000 0.00011 D115 0.00018 -0.00000 0.00013 -0.00020 -0.00008 0.00010 D116 3.14147 -0.00000 0.00004 -0.00005 -0.00000 3.14147 D117 0.00013 0.00000 -0.00005 0.00008 0.00004 0.00017 D118 -3.14063 0.00000 -0.00003 0.00009 0.00005 -3.14057 D119 -3.14116 -0.00000 0.00003 -0.00008 -0.00004 -3.14120 D120 0.00127 -0.00000 0.00005 -0.00007 -0.00002 0.00124 D121 3.13895 -0.00001 0.00019 -0.00019 0.00001 3.13895 D122 -0.00050 0.00001 -0.00008 0.00021 0.00013 -0.00037 D123 -0.00346 -0.00001 0.00018 -0.00019 -0.00001 -0.00347 D124 3.14028 0.00001 -0.00010 0.00021 0.00011 3.14039 Item Value Threshold Converged? Maximum Force 0.000607 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.003184 0.000006 NO RMS Displacement 0.000724 0.000004 NO Predicted change in Energy=-9.156861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972859 7.954499 6.683223 2 9 0 -2.001939 10.816810 2.805527 3 9 0 2.377003 9.376307 -0.042420 4 8 0 1.073786 8.416996 4.466894 5 7 0 1.117066 11.183541 5.101298 6 7 0 2.112725 10.906265 5.967282 7 7 0 2.719021 12.580621 4.573818 8 7 0 -0.491899 7.383057 6.485384 9 7 0 3.776491 4.250744 11.977497 10 6 0 3.047025 11.769113 5.611022 11 6 0 1.496012 12.178404 4.279335 12 6 0 -0.110983 10.424368 5.116306 13 6 0 -0.060410 9.188257 4.178733 14 6 0 -1.358907 8.338919 4.371860 15 6 0 -1.372504 7.117596 3.445608 16 6 0 -1.480535 7.886902 5.800374 17 6 0 -2.189132 7.261631 8.040405 18 6 0 -0.866725 7.029703 7.762909 19 6 0 2.989952 4.724112 11.264669 20 6 0 0.124356 6.444857 8.675719 21 6 0 -0.113165 6.373174 10.055726 22 6 0 0.820437 5.807633 10.907600 23 6 0 2.022324 5.306258 10.388859 24 6 0 2.275104 5.380256 9.013049 25 6 0 1.331925 5.945068 8.169555 26 6 0 0.061920 9.647968 2.731557 27 6 0 1.177720 9.294502 1.972617 28 6 0 1.291817 9.732288 0.662397 29 6 0 0.327845 10.522407 0.056645 30 6 0 -0.790045 10.882291 0.801731 31 6 0 -0.902074 10.444169 2.110731 32 1 0 3.998054 11.817594 6.124298 33 1 0 0.856957 12.574750 3.502471 34 1 0 0.898339 7.980042 5.322941 35 1 0 -2.217237 8.975070 4.137809 36 1 0 -2.739031 7.047045 8.945498 37 1 0 -1.028599 6.778757 10.474059 38 1 0 0.629969 5.758995 11.974282 39 1 0 3.205806 4.992799 8.612608 40 1 0 1.522632 5.996383 7.103427 41 1 0 1.951050 8.679048 2.415057 42 1 0 0.451713 10.845912 -0.970655 43 1 0 -1.576932 11.498063 0.380242 44 1 0 -0.936572 11.081657 4.838038 45 1 0 -0.258393 10.096243 6.146801 46 1 0 -0.489597 6.499639 3.624569 47 1 0 -2.265395 6.513086 3.624406 48 1 0 -1.373473 7.429209 2.398203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916507 0.000000 3 F 8.710731 5.418577 0.000000 4 O 4.636956 4.240204 4.790883 0.000000 5 N 5.445796 3.890148 5.595656 2.838682 0.000000 6 N 5.923568 5.189909 6.207023 3.086586 1.348387 7 N 7.632043 5.340912 5.629765 4.478169 2.190051 8 N 2.553595 5.254734 7.403774 2.755849 4.352947 9 N 9.343493 12.673930 13.141855 9.003967 10.120194 10 C 7.206934 5.854035 6.175423 4.054552 2.080253 11 C 6.602337 4.032581 5.225462 3.789676 1.344981 12 C 4.092165 3.011548 5.822453 2.419702 1.443840 13 C 4.034474 2.882258 4.877959 1.401528 2.493739 14 C 2.845174 3.001139 5.875293 2.435801 3.841146 15 C 3.707249 3.806583 5.597045 2.952254 5.046898 16 C 1.735230 4.222006 7.158014 2.929800 4.254888 17 C 1.713546 6.330742 9.521213 4.975086 5.911910 18 C 2.541018 6.340861 8.772199 4.068646 5.317327 19 C 8.184141 11.558418 12.242095 7.969870 9.122448 20 C 3.980177 7.621959 9.469624 4.743940 6.018064 21 C 4.695978 8.710841 10.825539 6.068040 7.014233 22 C 6.069884 9.934850 11.621587 6.953823 7.918429 23 C 6.759938 10.201362 11.202797 6.756188 7.957402 24 C 6.292530 9.294221 9.898502 5.597543 7.093727 25 C 4.977767 7.976297 8.961146 4.459458 6.074699 26 C 5.262451 2.373010 3.623308 2.355962 3.014463 27 C 6.419714 3.622346 2.346347 2.646174 3.655242 28 C 7.589357 4.076521 1.342057 4.031343 4.673384 29 C 7.835837 3.615372 2.349980 4.943630 5.148640 30 C 6.923048 2.342685 3.607045 4.794264 4.713183 31 C 5.603061 1.353257 4.065554 3.683064 3.683353 32 H 7.989338 6.929338 6.827599 4.781464 3.122281 33 H 6.792010 3.427736 5.010671 4.273645 2.135267 34 H 4.103315 4.774540 5.737866 0.976999 3.218598 35 H 2.844584 2.283273 6.224335 3.354188 4.113786 36 H 2.448681 7.242492 10.601035 6.039225 6.837980 37 H 4.419610 8.721218 11.355251 6.571901 7.271353 38 H 6.767268 10.796967 12.670367 7.976392 8.769314 39 H 7.118293 9.734572 9.737123 5.784253 7.417373 40 H 4.921406 7.357382 7.950910 3.607234 5.574910 41 H 6.556454 4.510943 2.589749 2.246842 3.766152 42 H 8.869600 4.503421 2.593858 5.987783 6.117622 43 H 7.364308 2.554749 4.507115 5.763680 5.444714 44 H 4.162966 2.310034 6.140592 3.358527 2.072949 45 H 3.499020 3.837093 6.765358 2.723354 2.041368 46 H 4.199830 4.647147 5.471693 2.613415 5.167305 47 H 3.454641 4.388851 6.572329 3.935073 5.952765 48 H 4.603842 3.469398 4.879949 3.353249 5.254000 6 7 8 9 10 6 N 0.000000 7 N 2.261151 0.000000 8 N 4.411971 6.401466 0.000000 9 N 9.120677 11.194621 7.628489 0.000000 10 C 1.320737 1.357175 5.703156 9.878765 0.000000 11 C 2.201781 1.320700 5.640372 11.283176 2.084838 12 C 2.429252 3.598978 3.356940 10.015090 3.467867 13 C 3.297419 4.403346 2.960670 9.996077 4.285840 14 C 4.603137 5.887471 2.476360 10.046452 5.719615 15 C 5.732336 6.917953 3.175874 10.369383 6.771844 16 C 4.696374 6.416518 1.304032 8.889028 5.967095 17 C 6.007260 8.024889 2.305089 7.755951 7.323704 18 C 5.208563 7.337612 1.377470 6.858923 6.512301 19 C 8.188458 10.323062 6.483428 1.162258 9.033218 20 C 5.585105 7.823393 2.461211 5.390172 6.803092 21 C 6.497605 8.752427 3.729698 4.829838 7.671920 22 C 7.216148 9.465452 4.874442 3.508110 8.279534 23 C 7.135726 9.338974 5.086406 2.591329 8.102236 24 C 6.311881 8.470483 4.249307 3.509688 7.279227 25 C 5.483897 7.673586 2.868899 4.831879 6.588411 26 C 4.032248 4.365152 4.419022 11.332054 4.658478 27 C 4.407875 4.465471 5.177482 11.501770 4.780794 28 C 5.494899 5.044712 6.527458 12.816099 5.631900 29 C 6.186176 5.509883 7.201124 13.904446 6.308670 30 C 5.925332 5.424620 6.681126 13.774193 6.216014 31 C 4.916862 4.872735 5.355020 12.553906 5.440854 32 H 2.099914 2.149913 6.321011 9.569025 1.081785 33 H 3.230494 2.148278 6.137660 12.232694 3.145065 34 H 3.233062 5.004138 1.907990 8.153192 4.365422 35 H 5.081836 6.128355 3.320000 10.940965 6.139177 36 H 6.877709 8.917532 3.348831 7.711312 8.178943 37 H 6.871337 9.084004 4.069737 5.633832 8.072391 38 H 8.048416 10.279377 5.833024 3.489332 9.080461 39 H 6.569753 8.609519 4.889932 3.492679 7.413041 40 H 5.074049 7.154192 2.522534 5.646564 6.154305 41 H 4.195823 4.524632 4.920889 10.694969 4.578630 42 H 7.134253 6.236271 8.274919 14.906542 7.134873 43 H 6.721518 6.100263 7.441998 14.686016 6.986809 44 H 3.256404 3.959806 4.073220 10.947429 4.115719 45 H 2.512083 4.184662 2.744183 9.189513 3.743173 46 H 5.628386 6.940795 2.994110 9.645125 6.649891 47 H 6.630010 7.909536 3.476684 10.554464 7.732676 48 H 6.081268 6.929563 4.181429 11.330827 6.978379 11 12 13 14 15 11 C 0.000000 12 C 2.521824 0.000000 13 C 3.372469 1.552279 0.000000 14 C 4.785475 2.541773 1.563575 0.000000 15 C 5.876671 3.913746 2.558652 1.532892 0.000000 16 C 5.439704 2.963504 2.517935 1.503251 2.479602 17 C 7.204207 4.782464 4.812053 3.912549 4.669025 18 C 6.650333 4.370286 4.260964 3.668174 4.347715 19 C 10.324399 8.939300 8.913124 8.915729 9.268091 20 C 7.354128 5.344279 5.270983 4.930593 5.481536 21 C 8.346067 6.388275 6.516634 6.141853 6.770063 22 C 9.218298 7.464642 7.581699 7.339812 7.887098 23 C 9.210302 7.651527 7.614023 7.538834 7.938169 24 C 8.320448 6.805960 6.582257 6.595480 6.878939 25 C 7.349504 5.609674 5.327620 5.233888 5.568163 26 C 3.294744 2.513904 1.523357 2.534355 2.995033 27 C 3.706635 3.580521 2.532036 3.619943 3.662276 28 C 4.371203 4.720606 3.806456 4.767382 4.656338 29 C 4.683807 5.079601 4.349978 5.121898 5.095978 30 C 4.358863 4.391625 3.847891 4.420200 4.637054 31 C 3.668955 3.108005 2.561708 3.123057 3.615147 32 H 3.129582 4.454359 5.212463 6.623387 7.622877 33 H 1.081202 2.857536 3.573126 4.858823 5.895275 34 H 4.367216 2.652576 1.920467 2.475582 3.070003 35 H 4.906078 2.737558 2.167723 1.093708 2.154745 36 H 8.126470 5.742444 5.872124 4.948924 5.667554 37 H 8.596770 6.545076 6.809861 6.307142 7.045013 38 H 10.058382 8.327458 8.544416 8.270940 8.865325 39 H 8.563502 7.261347 6.923097 7.072274 7.223127 40 H 6.796587 5.120977 4.609546 4.610011 4.797767 41 H 3.991000 3.820322 2.723200 3.860127 3.813945 42 H 5.516202 6.127431 5.433810 6.172992 6.060650 43 H 5.010865 5.072684 4.697188 5.095169 5.350397 44 H 2.726255 1.091356 2.187991 2.813948 4.224060 45 H 3.301630 1.091474 2.176448 2.729420 4.172532 46 H 6.051424 4.215700 2.778483 2.167278 1.092439 47 H 6.831760 4.708013 3.510809 2.171192 1.093004 48 H 5.858963 4.237091 2.826424 2.173271 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431216 0.000000 18 C 2.227801 1.370968 0.000000 19 C 7.736085 6.607404 5.696668 0.000000 20 C 3.594827 2.534358 1.468847 4.227914 0.000000 21 C 4.719014 3.026633 2.501178 3.716219 1.402131 22 C 5.975081 4.403682 3.772142 2.451186 2.423195 23 C 6.323285 5.203371 4.267608 1.429070 2.798845 24 C 5.541605 4.941154 3.762262 2.451800 2.423403 25 C 4.158566 3.761364 2.485127 3.717461 1.401504 26 C 3.859813 6.240650 5.747364 10.277729 6.752546 27 C 4.868201 7.230927 6.544964 10.512606 7.359459 28 C 6.122924 8.523858 7.898135 11.847939 8.739765 29 C 6.573169 8.983778 8.544734 12.896776 9.537100 30 C 5.868182 8.213710 7.956526 12.715526 9.084418 31 C 4.526334 6.851723 6.603555 11.474385 7.755458 32 H 6.750571 7.918935 7.019616 8.818002 7.097998 33 H 5.720153 7.622384 7.202080 11.244283 8.054489 34 H 2.428098 4.175308 3.157853 7.090843 3.767886 35 H 2.119188 4.262267 4.330090 9.796815 5.698918 36 H 3.490126 1.080569 2.214576 6.602712 2.938434 37 H 4.824476 2.739101 2.727547 4.582072 2.162134 38 H 6.862897 5.067606 4.646553 2.672836 3.406841 39 H 6.184358 5.880507 4.632113 2.674363 3.407020 40 H 3.780347 4.031869 2.685460 4.592128 2.151373 41 H 4.885043 7.127041 6.265757 9.748665 6.893788 42 H 7.637811 10.050887 9.621687 13.914821 10.607968 43 H 6.513648 8.774978 8.658776 13.609320 9.861248 44 H 3.380598 5.139714 4.997807 9.855838 6.111733 45 H 2.548496 3.917718 3.519309 8.099636 4.458087 46 H 2.764161 4.792563 4.189159 8.580844 5.088621 47 H 2.690393 4.479641 4.398907 9.444190 5.588501 48 H 3.434489 5.703317 5.403376 10.245547 6.528373 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410311 1.401785 0.000000 24 C 2.788707 2.426526 1.400794 0.000000 25 C 2.414373 2.788799 2.410401 1.385670 0.000000 26 C 8.024860 9.064833 9.018198 7.910037 6.700463 27 C 8.691213 9.597908 9.351607 8.129776 7.045887 28 C 10.074336 10.981316 10.711089 9.467863 8.408452 29 C 10.834770 11.841240 11.697611 10.509553 9.369073 30 C 10.316333 11.422539 11.441791 10.348588 9.119417 31 C 8.962049 10.092048 10.172395 9.131247 7.870325 32 H 7.874005 8.312452 8.030409 7.263109 6.765935 33 H 9.074461 10.031508 10.080247 9.172696 8.121573 34 H 5.099453 5.992817 5.837464 4.719244 3.525951 35 H 6.798435 8.067849 8.397003 7.541338 6.167044 36 H 2.929484 4.249211 5.271064 5.284344 4.288254 37 H 1.085136 2.133067 3.388752 3.873604 3.402624 38 H 2.147166 1.084645 2.158053 3.408638 3.873411 39 H 3.873447 3.408949 2.157303 1.084750 2.148148 40 H 3.396156 3.873040 3.394116 2.143008 1.084266 41 H 8.243656 9.035851 8.658077 7.383803 6.400954 42 H 11.912411 12.907872 12.735506 11.527033 10.408481 43 H 11.046361 12.204656 12.307132 11.260155 9.998530 44 H 7.076162 8.230552 8.539432 7.762187 6.529137 45 H 5.400188 6.497789 6.792693 6.072439 4.883943 46 H 6.443405 7.432200 7.313652 6.158921 4.927716 47 H 6.783329 7.941344 8.099308 7.137010 5.824238 48 H 7.832065 8.936028 8.938061 7.827293 6.544491 26 27 28 29 30 26 C 0.000000 27 C 1.394969 0.000000 28 C 2.408564 1.386128 0.000000 29 C 2.826750 2.429195 1.385809 0.000000 30 C 2.444101 2.786422 2.382451 1.390809 0.000000 31 C 1.395939 2.380410 2.723528 2.395431 1.384912 32 H 5.631262 5.617538 6.442405 7.208631 7.220138 33 H 3.129288 3.633644 4.041623 4.045465 3.587622 34 H 3.193249 3.609782 4.994583 5.875624 5.631610 35 H 2.761321 4.039286 4.996532 5.052485 4.099243 36 H 7.295423 8.307411 9.595209 10.024749 9.210245 37 H 8.328742 9.136265 10.506017 11.152461 10.509511 38 H 10.043642 10.622295 12.007658 12.837891 12.372974 39 H 8.132735 8.167451 9.451558 10.586016 10.567059 40 H 5.880561 6.109154 7.449639 8.459879 8.302526 41 H 2.146576 1.082855 2.148422 3.405124 3.869199 42 H 3.910675 3.405409 2.147741 1.084132 2.164402 43 H 3.411359 3.870329 3.380428 2.164439 1.084444 44 H 2.736734 3.984318 4.921635 4.977272 4.043883 45 H 3.459398 4.486537 5.710893 6.133131 5.428655 46 H 3.318678 3.649678 4.732644 5.438838 5.221717 47 H 4.005130 4.724376 5.638308 5.960577 5.406858 48 H 2.663526 3.188891 3.926954 4.236184 3.848751 31 32 33 34 35 31 C 0.000000 32 H 6.481225 0.000000 33 H 3.093624 4.160980 0.000000 34 H 4.430768 4.997721 4.942385 0.000000 35 H 2.827889 7.117297 4.776194 3.478711 0.000000 36 H 7.850409 8.723853 8.550626 5.217649 5.206095 37 H 9.132169 8.341315 9.260232 5.629405 6.810632 38 H 11.026679 9.070442 10.875552 7.017508 8.936443 39 H 9.426904 7.307337 9.440158 5.006988 8.080328 40 H 7.112596 6.401008 7.528939 2.737659 5.626196 41 H 3.368765 5.272491 4.189988 3.170583 4.519969 42 H 3.389553 7.991186 4.812687 6.929793 6.059682 43 H 2.135583 8.011039 4.102607 6.552382 4.571083 44 H 2.801034 5.152339 2.688832 3.636213 2.562837 45 H 4.101858 4.591393 3.792029 2.548545 3.021613 46 H 4.245134 7.393802 6.223753 2.646209 3.062012 47 H 4.427559 8.580097 6.819658 3.878942 2.515406 48 H 3.065101 7.873691 5.715839 3.744147 2.475450 36 37 38 39 40 36 H 0.000000 37 H 2.309557 0.000000 38 H 4.709858 2.457932 0.000000 39 H 6.298557 4.958310 4.303818 0.000000 40 H 4.760135 4.299076 4.957664 2.473435 0.000000 41 H 8.204081 8.799826 10.082200 7.319323 5.418584 42 H 11.087936 12.235790 13.909705 11.562131 9.479219 43 H 9.722430 11.156059 13.123607 11.531040 9.223719 44 H 6.033090 7.091414 9.039400 8.275316 6.086024 45 H 4.825337 5.506732 7.318500 6.642742 4.571218 46 H 5.802749 6.876332 8.456931 6.388043 4.050282 47 H 5.368749 6.965486 8.869736 7.558272 5.169112 48 H 6.699095 8.109345 9.924953 8.094733 5.707849 41 42 43 44 45 41 H 0.000000 42 H 4.290262 0.000000 43 H 4.953178 2.523019 0.000000 44 H 4.470092 5.976941 4.522765 0.000000 45 H 4.562454 7.191970 6.079214 1.773084 0.000000 46 H 3.488481 6.394704 6.057409 4.761007 4.398939 47 H 4.892068 6.875365 5.987368 4.910246 4.819704 48 H 3.551736 5.133650 4.546332 4.414075 4.733757 46 47 48 46 H 0.000000 47 H 1.775850 0.000000 48 H 1.774630 1.771548 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305559 0.0726869 0.0656870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1770263893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000509 -0.000039 0.000191 Rot= 1.000000 0.000005 -0.000013 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2937 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2444 2195. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74763726 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029758 -0.000018192 0.000009184 2 9 -0.000023195 0.000057880 -0.000023826 3 9 0.000032203 -0.000011542 -0.000019125 4 8 0.000018456 0.000017292 0.000084900 5 7 0.000031767 0.000010278 0.000019911 6 7 0.000009297 0.000023512 0.000014543 7 7 0.000043233 0.000057521 0.000017019 8 7 -0.000122337 -0.000153185 0.000088332 9 7 0.000010440 -0.000051442 0.000026653 10 6 0.000006556 -0.000017784 -0.000025531 11 6 0.000003241 0.000040285 -0.000033460 12 6 -0.000026595 0.000053817 0.000046630 13 6 0.000040740 0.000017399 -0.000090073 14 6 -0.000083701 -0.000081432 0.000073594 15 6 -0.000032695 -0.000021132 -0.000008826 16 6 -0.000049637 -0.000019433 0.000031478 17 6 -0.000024662 0.000040928 0.000013821 18 6 -0.000018325 -0.000015163 -0.000062681 19 6 -0.000004263 0.000085516 -0.000043632 20 6 -0.000014508 -0.000000379 -0.000010208 21 6 -0.000012218 0.000006279 0.000028345 22 6 -0.000016781 -0.000003101 0.000031236 23 6 -0.000002889 -0.000033392 0.000002693 24 6 0.000023116 -0.000015453 -0.000013597 25 6 0.000028080 -0.000008811 -0.000019207 26 6 -0.000031194 0.000072292 -0.000039036 27 6 -0.000002223 0.000008277 0.000000212 28 6 -0.000007234 0.000008836 0.000003363 29 6 -0.000025575 0.000008148 0.000016042 30 6 -0.000009779 0.000012733 -0.000000295 31 6 0.000035289 -0.000083221 -0.000039517 32 1 -0.000003706 -0.000001792 -0.000000953 33 1 0.000018894 0.000014182 0.000015077 34 1 0.000257971 0.000036251 -0.000066984 35 1 0.000008836 -0.000064617 0.000024564 36 1 -0.000008055 0.000007058 -0.000002312 37 1 0.000007378 -0.000012621 0.000006190 38 1 -0.000008789 -0.000000363 -0.000001734 39 1 -0.000001273 -0.000001080 -0.000008092 40 1 -0.000003670 -0.000003931 0.000019100 41 1 -0.000001951 0.000000327 -0.000010374 42 1 0.000004054 0.000001837 -0.000004335 43 1 0.000004059 0.000000648 0.000001341 44 1 0.000005661 0.000011496 -0.000001980 45 1 -0.000000990 0.000041737 -0.000042138 46 1 -0.000023010 -0.000020284 -0.000021499 47 1 0.000002161 0.000011150 0.000003266 48 1 -0.000002420 -0.000007328 0.000011919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257971 RMS 0.000041020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536912 RMS 0.000085971 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= -7.58D-07 DEPred=-9.16D-07 R= 8.28D-01 Trust test= 8.28D-01 RLast= 4.48D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00328 0.00495 0.00744 0.00900 Eigenvalues --- 0.01038 0.01176 0.01251 0.01553 0.01612 Eigenvalues --- 0.01718 0.01801 0.01941 0.02068 0.02078 Eigenvalues --- 0.02109 0.02142 0.02148 0.02172 0.02183 Eigenvalues --- 0.02185 0.02197 0.02212 0.02213 0.02219 Eigenvalues --- 0.02236 0.02241 0.02251 0.02260 0.02266 Eigenvalues --- 0.02269 0.02358 0.02399 0.02477 0.02512 Eigenvalues --- 0.02966 0.04085 0.04469 0.04929 0.05067 Eigenvalues --- 0.05394 0.05570 0.05617 0.05824 0.05901 Eigenvalues --- 0.06937 0.07282 0.08352 0.09566 0.12728 Eigenvalues --- 0.15272 0.15659 0.15886 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16018 0.16058 0.16192 0.16781 Eigenvalues --- 0.18665 0.19081 0.20661 0.21875 0.22024 Eigenvalues --- 0.22289 0.22843 0.22921 0.23418 0.23616 Eigenvalues --- 0.23758 0.23957 0.24566 0.24897 0.24984 Eigenvalues --- 0.24999 0.25004 0.25118 0.25452 0.25754 Eigenvalues --- 0.25912 0.27421 0.29020 0.29247 0.29883 Eigenvalues --- 0.30497 0.31729 0.33450 0.34313 0.34438 Eigenvalues --- 0.34506 0.34566 0.34590 0.34777 0.35325 Eigenvalues --- 0.35411 0.35419 0.35452 0.35481 0.35494 Eigenvalues --- 0.35640 0.35793 0.35860 0.35892 0.35997 Eigenvalues --- 0.38044 0.38944 0.41020 0.41729 0.42450 Eigenvalues --- 0.42937 0.43185 0.45140 0.45542 0.46334 Eigenvalues --- 0.46736 0.46775 0.46993 0.47131 0.47634 Eigenvalues --- 0.47741 0.48110 0.48328 0.50142 0.52282 Eigenvalues --- 0.52446 0.53739 0.54385 0.56470 0.59481 Eigenvalues --- 0.63281 0.64122 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.26367914D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81814 -0.00446 0.08140 0.13525 -0.03266 RFO-DIIS coefs: 3.00000 -0.96610 -0.69045 -0.47079 -0.87032 Iteration 1 RMS(Cart)= 0.00068645 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27911 0.00005 0.00012 -0.00017 -0.00005 3.27906 R2 3.23813 -0.00005 0.00001 -0.00005 -0.00005 3.23808 R3 2.55729 0.00002 0.00003 -0.00002 0.00001 2.55729 R4 2.53612 0.00004 -0.00005 0.00001 -0.00004 2.53608 R5 2.64850 0.00020 0.00001 0.00006 0.00007 2.64858 R6 1.84626 -0.00012 -0.00014 0.00021 0.00007 1.84633 R7 2.54808 0.00001 0.00003 -0.00008 -0.00005 2.54803 R8 2.54165 0.00010 0.00003 0.00003 0.00007 2.54171 R9 2.72846 0.00016 -0.00004 0.00010 0.00006 2.72852 R10 2.49583 0.00001 -0.00001 0.00001 0.00000 2.49583 R11 2.56469 -0.00000 -0.00001 0.00005 0.00004 2.56472 R12 2.49576 0.00004 -0.00003 0.00001 -0.00002 2.49574 R13 2.46426 0.00002 -0.00008 0.00015 0.00007 2.46433 R14 2.60304 0.00001 -0.00002 -0.00001 -0.00003 2.60301 R15 2.19635 0.00004 -0.00001 0.00004 0.00003 2.19638 R16 2.04428 -0.00000 -0.00000 -0.00001 -0.00001 2.04427 R17 2.04318 -0.00002 0.00001 -0.00003 -0.00002 2.04316 R18 2.93338 0.00018 -0.00000 0.00016 0.00015 2.93354 R19 2.06236 0.00000 0.00002 -0.00007 -0.00005 2.06232 R20 2.06259 -0.00005 0.00003 -0.00006 -0.00003 2.06256 R21 2.95473 0.00054 -0.00004 0.00035 0.00031 2.95504 R22 2.87873 0.00013 0.00004 0.00014 0.00018 2.87891 R23 2.89675 0.00004 0.00001 0.00001 0.00002 2.89676 R24 2.84073 0.00017 -0.00010 0.00008 -0.00002 2.84071 R25 2.06681 -0.00005 0.00003 -0.00010 -0.00007 2.06674 R26 2.06441 -0.00001 -0.00001 0.00001 0.00000 2.06442 R27 2.06548 -0.00001 0.00002 -0.00005 -0.00004 2.06544 R28 2.06505 -0.00001 -0.00001 0.00001 -0.00000 2.06504 R29 2.59075 0.00001 0.00002 0.00001 0.00003 2.59078 R30 2.04198 0.00000 -0.00001 0.00001 0.00001 2.04199 R31 2.77572 0.00003 -0.00000 0.00002 0.00002 2.77574 R32 2.70055 -0.00002 0.00004 -0.00011 -0.00007 2.70048 R33 2.64964 0.00004 -0.00004 0.00011 0.00007 2.64972 R34 2.64846 0.00003 -0.00005 0.00012 0.00007 2.64853 R35 2.61653 0.00001 0.00002 -0.00004 -0.00002 2.61651 R36 2.05061 -0.00001 0.00001 -0.00003 -0.00002 2.05059 R37 2.64899 0.00003 -0.00004 0.00012 0.00008 2.64907 R38 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R39 2.64712 0.00001 -0.00002 0.00006 0.00004 2.64716 R40 2.61854 -0.00000 0.00001 -0.00003 -0.00001 2.61852 R41 2.04988 0.00000 -0.00001 0.00002 0.00001 2.04989 R42 2.04897 -0.00002 -0.00000 -0.00001 -0.00001 2.04895 R43 2.63611 0.00002 0.00001 0.00002 0.00003 2.63614 R44 2.63794 0.00003 -0.00001 0.00003 0.00002 2.63796 R45 2.61940 0.00001 -0.00001 0.00003 0.00003 2.61943 R46 2.04630 -0.00001 -0.00001 0.00002 0.00001 2.04631 R47 2.61880 -0.00000 -0.00000 0.00003 0.00003 2.61883 R48 2.62825 -0.00002 -0.00000 -0.00003 -0.00003 2.62821 R49 2.04871 0.00001 -0.00000 0.00002 0.00002 2.04873 R50 2.61710 -0.00000 0.00000 -0.00000 0.00000 2.61710 R51 2.04930 -0.00000 0.00000 -0.00001 -0.00001 2.04930 A1 1.56467 0.00004 -0.00008 0.00006 -0.00002 1.56464 A2 1.85557 0.00040 0.00041 0.00001 0.00042 1.85599 A3 1.91405 -0.00005 -0.00005 0.00005 0.00000 1.91405 A4 2.10976 -0.00001 -0.00011 0.00014 0.00002 2.10979 A5 2.25870 0.00006 0.00016 -0.00016 -0.00000 2.25870 A6 1.78726 0.00003 0.00004 -0.00004 -0.00000 1.78725 A7 1.78453 -0.00002 0.00003 -0.00006 -0.00003 1.78450 A8 1.96060 0.00002 -0.00005 -0.00005 -0.00010 1.96050 A9 2.01066 0.00002 -0.00003 0.00005 0.00002 2.01069 A10 2.12139 -0.00001 0.00003 -0.00007 -0.00003 2.12136 A11 2.15110 -0.00001 -0.00000 0.00001 0.00001 2.15111 A12 1.92827 0.00002 0.00001 0.00000 0.00001 1.92828 A13 2.14568 0.00001 0.00003 -0.00011 -0.00009 2.14559 A14 2.20919 -0.00003 -0.00001 0.00011 0.00008 2.20927 A15 1.96570 0.00010 -0.00002 0.00008 0.00006 1.96576 A16 1.90085 -0.00004 0.00006 -0.00001 0.00006 1.90091 A17 1.85746 -0.00003 -0.00010 0.00019 0.00010 1.85756 A18 1.92862 -0.00001 -0.00001 -0.00003 -0.00005 1.92858 A19 1.91268 -0.00002 0.00003 -0.00007 -0.00004 1.91264 A20 1.89612 0.00001 0.00004 -0.00017 -0.00013 1.89599 A21 1.91813 -0.00009 -0.00003 -0.00000 -0.00004 1.91810 A22 1.92596 0.00022 -0.00004 0.00011 0.00005 1.92601 A23 1.87172 -0.00007 0.00005 0.00009 0.00015 1.87187 A24 1.90806 0.00006 -0.00002 0.00005 0.00003 1.90809 A25 1.91357 0.00002 0.00004 -0.00022 -0.00017 1.91340 A26 1.92618 -0.00015 0.00002 -0.00004 -0.00002 1.92616 A27 1.94499 -0.00007 0.00009 -0.00010 -0.00002 1.94497 A28 1.92613 0.00054 -0.00003 -0.00003 -0.00007 1.92607 A29 1.88531 -0.00017 -0.00004 0.00015 0.00013 1.88544 A30 1.91125 -0.00027 -0.00006 0.00023 0.00015 1.91140 A31 1.90409 0.00009 0.00006 -0.00008 -0.00003 1.90406 A32 1.89100 -0.00011 0.00001 -0.00018 -0.00017 1.89083 A33 1.92254 0.00006 0.00001 0.00006 0.00007 1.92261 A34 1.92736 -0.00003 0.00001 -0.00003 -0.00002 1.92734 A35 1.93048 0.00000 0.00001 -0.00006 -0.00006 1.93042 A36 1.89713 -0.00002 -0.00001 0.00003 0.00002 1.89715 A37 1.89551 -0.00002 -0.00000 0.00003 0.00001 1.89552 A38 1.88997 0.00000 0.00001 -0.00003 -0.00002 1.88994 A39 1.98209 -0.00006 0.00010 0.00000 0.00007 1.98217 A40 2.14284 -0.00026 -0.00015 0.00030 0.00011 2.14295 A41 2.15799 0.00032 0.00016 -0.00030 -0.00018 2.15781 A42 1.92758 -0.00002 0.00004 -0.00002 0.00001 1.92759 A43 2.10709 0.00000 0.00002 -0.00009 -0.00006 2.10703 A44 2.24826 0.00002 -0.00006 0.00011 0.00005 2.24830 A45 1.98974 0.00002 0.00003 0.00002 0.00004 1.98979 A46 2.08851 -0.00000 -0.00003 -0.00000 -0.00003 2.08848 A47 2.20484 -0.00001 0.00000 -0.00002 -0.00001 2.20483 A48 2.11495 0.00002 0.00006 -0.00008 -0.00003 2.11493 A49 2.09314 -0.00002 -0.00003 0.00002 -0.00001 2.09314 A50 2.07509 -0.00001 -0.00003 0.00007 0.00004 2.07512 A51 2.10854 -0.00000 0.00002 -0.00004 -0.00002 2.10852 A52 2.09813 0.00001 -0.00003 0.00008 0.00004 2.09817 A53 2.07636 -0.00001 0.00002 -0.00004 -0.00002 2.07634 A54 2.09039 -0.00001 0.00003 -0.00008 -0.00004 2.09035 A55 2.10014 -0.00000 0.00003 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0.00014 -1.03405 D44 1.03017 -0.00001 0.00007 -0.00009 -0.00002 1.03015 D45 1.01547 -0.00002 0.00012 0.00011 0.00022 1.01570 D46 -3.14023 -0.00004 0.00003 0.00031 0.00035 -3.13989 D47 -1.07587 0.00002 0.00002 0.00017 0.00019 -1.07568 D48 -0.01533 0.00010 -0.00062 0.00088 0.00026 -0.01506 D49 -3.13976 0.00009 -0.00060 0.00080 0.00020 -3.13956 D50 2.06662 -0.00004 -0.00060 0.00081 0.00021 2.06683 D51 -1.05782 -0.00005 -0.00059 0.00074 0.00015 -1.05767 D52 -2.11383 -0.00004 -0.00059 0.00071 0.00012 -2.11371 D53 1.04492 -0.00005 -0.00057 0.00064 0.00006 1.04498 D54 1.00341 0.00022 -0.00008 0.00004 -0.00004 1.00338 D55 3.09909 0.00022 -0.00007 0.00009 0.00002 3.09911 D56 -1.09224 0.00021 -0.00006 -0.00000 -0.00006 -1.09230 D57 -1.13265 -0.00022 -0.00003 -0.00001 -0.00004 -1.13270 D58 0.96302 -0.00022 -0.00002 0.00004 0.00001 0.96304 D59 3.05488 -0.00024 -0.00001 -0.00006 -0.00007 3.05481 D60 3.08362 0.00002 -0.00003 0.00012 0.00009 3.08371 D61 -1.10389 0.00002 -0.00002 0.00017 0.00015 -1.10374 D62 0.98797 0.00001 -0.00000 0.00007 0.00006 0.98803 D63 2.37460 -0.00005 -0.00008 -0.00057 -0.00065 2.37395 D64 -0.79316 -0.00013 -0.00004 -0.00054 -0.00058 -0.79374 D65 -1.76130 0.00004 -0.00007 -0.00056 -0.00062 -1.76193 D66 1.35412 -0.00005 -0.00003 -0.00053 -0.00055 1.35357 D67 0.31372 -0.00008 -0.00004 -0.00063 -0.00067 0.31305 D68 -2.85404 -0.00016 0.00000 -0.00060 -0.00060 -2.85464 D69 -0.01345 0.00003 0.00020 0.00004 0.00024 -0.01321 D70 -3.14010 0.00004 0.00018 -0.00007 0.00011 -3.13999 D71 3.10341 -0.00000 0.00005 -0.00007 -0.00001 3.10340 D72 -0.02324 0.00001 0.00004 -0.00017 -0.00014 -0.02338 D73 2.86810 0.00001 -0.00015 0.00033 0.00018 2.86828 D74 -0.27470 0.00000 -0.00019 0.00040 0.00021 -0.27450 D75 -0.28920 0.00000 -0.00013 0.00044 0.00031 -0.28888 D76 2.85119 -0.00000 -0.00017 0.00051 0.00034 2.85152 D77 3.12974 -0.00001 -0.00008 0.00010 0.00002 3.12976 D78 -0.03120 -0.00000 -0.00011 0.00020 0.00010 -0.03111 D79 -0.01065 0.00000 -0.00003 0.00003 -0.00001 -0.01066 D80 3.11159 0.00001 -0.00007 0.00014 0.00007 3.11166 D81 -3.13287 0.00001 0.00008 -0.00012 -0.00003 -3.13290 D82 0.00054 0.00000 0.00012 -0.00019 -0.00007 0.00047 D83 0.00754 -0.00000 0.00004 -0.00005 -0.00001 0.00753 D84 3.14095 -0.00000 0.00008 -0.00012 -0.00004 3.14090 D85 0.00632 0.00000 0.00001 0.00004 0.00005 0.00637 D86 3.13830 0.00000 -0.00001 0.00005 0.00004 3.13833 D87 -3.11617 -0.00000 0.00004 -0.00007 -0.00003 -3.11619 D88 0.01581 -0.00000 0.00002 -0.00006 -0.00004 0.01577 D89 3.13942 -0.00000 0.00000 -0.00010 -0.00010 3.13932 D90 0.00125 -0.00000 0.00002 -0.00010 -0.00008 0.00117 D91 0.00740 -0.00000 0.00003 -0.00011 -0.00009 0.00731 D92 -3.13077 -0.00000 0.00004 -0.00010 -0.00006 -3.13083 D93 3.14071 0.00000 -0.00000 0.00009 0.00008 3.14079 D94 0.00251 0.00000 -0.00003 0.00009 0.00006 0.00257 D95 -0.00432 0.00000 -0.00001 0.00008 0.00006 -0.00425 D96 3.14067 0.00000 -0.00004 0.00008 0.00004 3.14071 D97 -0.00015 -0.00000 -0.00001 -0.00001 -0.00002 -0.00017 D98 -3.13351 0.00000 -0.00004 0.00006 0.00002 -3.13349 D99 3.13804 -0.00000 0.00001 -0.00001 0.00000 3.13804 D100 0.00467 0.00000 -0.00002 0.00006 0.00004 0.00471 D101 -3.12537 -0.00001 0.00002 -0.00003 -0.00002 -3.12539 D102 0.01458 -0.00000 -0.00009 0.00017 0.00009 0.01467 D103 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D104 3.13994 0.00001 -0.00011 0.00024 0.00015 3.14009 D105 -0.01404 0.00002 -0.00013 0.00032 0.00018 -0.01386 D106 3.12524 0.00000 0.00002 -0.00003 -0.00002 3.12522 D107 -3.13900 0.00002 -0.00013 0.00025 0.00012 -3.13888 D108 0.00029 -0.00001 0.00001 -0.00010 -0.00009 0.00020 D109 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D110 -0.00018 0.00000 -0.00002 0.00002 0.00000 -0.00018 D111 0.00124 -0.00000 0.00009 -0.00019 -0.00009 0.00116 D112 -3.14012 -0.00000 0.00007 -0.00019 -0.00011 -3.14023 D113 -3.14126 -0.00000 0.00000 -0.00002 -0.00002 -3.14128 D114 0.00011 -0.00000 -0.00003 -0.00002 -0.00004 0.00007 D115 0.00010 -0.00000 0.00002 -0.00002 -0.00000 0.00010 D116 3.14147 -0.00000 -0.00001 -0.00002 -0.00002 3.14145 D117 0.00017 -0.00000 -0.00001 -0.00004 -0.00004 0.00013 D118 -3.14057 -0.00000 0.00002 -0.00007 -0.00005 -3.14063 D119 -3.14120 -0.00000 0.00001 -0.00004 -0.00003 -3.14122 D120 0.00124 -0.00000 0.00003 -0.00007 -0.00004 0.00121 D121 3.13895 -0.00001 0.00013 -0.00024 -0.00012 3.13884 D122 -0.00037 0.00001 -0.00001 0.00010 0.00009 -0.00028 D123 -0.00347 -0.00001 0.00010 -0.00021 -0.00011 -0.00358 D124 3.14039 0.00001 -0.00004 0.00013 0.00010 3.14049 Item Value Threshold Converged? Maximum Force 0.000537 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.004384 0.000006 NO RMS Displacement 0.000686 0.000004 NO Predicted change in Energy=-7.601595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972545 7.955463 6.683617 2 9 0 -2.001758 10.816800 2.805402 3 9 0 2.376950 9.376034 -0.042747 4 8 0 1.074164 8.417093 4.467082 5 7 0 1.116984 11.183877 5.101028 6 7 0 2.112932 10.906444 5.966587 7 7 0 2.718130 12.582196 4.574269 8 7 0 -0.491784 7.382976 6.485450 9 7 0 3.775256 4.248424 11.977332 10 6 0 3.046762 11.769974 5.610739 11 6 0 1.495246 12.179639 4.279781 12 6 0 -0.110960 10.424472 5.116072 13 6 0 -0.060183 9.188119 4.178696 14 6 0 -1.358721 8.338559 4.371884 15 6 0 -1.372042 7.117054 3.445853 16 6 0 -1.480434 7.887003 5.800525 17 6 0 -2.188822 7.262692 8.040820 18 6 0 -0.866585 7.030008 7.763070 19 6 0 2.989721 4.723518 11.264521 20 6 0 0.124399 6.444862 8.675809 21 6 0 -0.113051 6.373317 10.055873 22 6 0 0.820444 5.807521 10.907678 23 6 0 2.022172 5.305806 10.388782 24 6 0 2.274892 5.379617 9.012931 25 6 0 1.331797 5.944675 8.169522 26 6 0 0.062043 9.647839 2.731414 27 6 0 1.177792 9.294347 1.972386 28 6 0 1.291840 9.732064 0.662124 29 6 0 0.327802 10.522170 0.056425 30 6 0 -0.790034 10.882102 0.801537 31 6 0 -0.901986 10.443983 2.110545 32 1 0 3.997896 11.818446 6.123815 33 1 0 0.855744 12.576254 3.503439 34 1 0 0.899213 7.980287 5.323350 35 1 0 -2.217169 8.974435 4.137696 36 1 0 -2.738693 7.048527 8.946033 37 1 0 -1.028338 6.779127 10.474282 38 1 0 0.630018 5.758965 11.974372 39 1 0 3.205434 4.991866 8.612387 40 1 0 1.522426 5.995841 7.103378 41 1 0 1.951087 8.678822 2.414794 42 1 0 0.451627 10.845638 -0.970901 43 1 0 -1.576902 11.497898 0.380057 44 1 0 -0.936667 11.081509 4.837659 45 1 0 -0.258510 10.096504 6.146580 46 1 0 -0.489069 6.499225 3.624943 47 1 0 -2.264867 6.512486 3.624669 48 1 0 -1.373009 7.428532 2.398410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916324 0.000000 3 F 8.710862 5.418565 0.000000 4 O 4.637023 4.240409 4.791177 0.000000 5 N 5.445319 3.889883 5.595912 2.838805 0.000000 6 N 5.923218 5.189586 6.206767 3.086166 1.348360 7 N 7.631500 5.340679 5.631404 4.479084 2.190077 8 N 2.553661 5.254895 7.404004 2.755975 4.353344 9 N 9.343360 12.674453 13.142677 9.004308 10.121783 10 C 7.206499 5.853718 6.175881 4.054739 2.080231 11 C 6.601761 4.032389 5.227031 3.790665 1.345016 12 C 4.091684 3.011351 5.822571 2.419768 1.443873 13 C 4.034344 2.882404 4.878065 1.401566 2.493886 14 C 2.845225 3.001507 5.875420 2.436012 3.841432 15 C 3.707784 3.807209 5.597166 2.952445 5.047168 16 C 1.735205 4.222115 7.158244 2.930023 4.255027 17 C 1.713520 6.330583 9.521373 4.975069 5.911550 18 C 2.541014 6.340890 8.772408 4.068667 5.317485 19 C 8.184056 11.558532 12.242374 7.969758 9.123160 20 C 3.980177 7.622078 9.469899 4.743957 6.018517 21 C 4.695955 8.710975 10.825828 6.068038 7.014626 22 C 6.069852 9.935018 11.621911 6.953813 7.918985 23 C 6.759891 10.201506 11.203099 6.756135 7.958105 24 C 6.292558 9.294413 9.898842 5.597567 7.094588 25 C 4.977805 7.976464 8.961469 4.459516 6.075446 26 C 5.262392 2.373019 3.623348 2.356197 3.014529 27 C 6.419783 3.622336 2.346362 2.646473 3.655465 28 C 7.589445 4.076528 1.342038 4.031654 4.673564 29 C 7.835812 3.615318 2.349994 4.943915 5.148658 30 C 6.922965 2.342651 3.607056 4.794551 4.713110 31 C 5.602941 1.353262 4.065539 3.683303 3.683296 32 H 7.988934 6.928997 6.827835 4.781441 3.122247 33 H 6.791248 3.427572 5.013075 4.274920 2.135240 34 H 4.103834 4.775092 5.738190 0.977038 3.218671 35 H 2.844400 2.283795 6.224414 3.354400 4.114149 36 H 2.448621 7.242259 10.601192 6.039193 6.837502 37 H 4.419598 8.721358 11.355520 6.571903 7.271595 38 H 6.767211 10.797127 12.670679 7.976360 8.769816 39 H 7.118320 9.734772 9.737488 5.784293 7.418374 40 H 4.921492 7.357590 7.951291 3.607418 5.575797 41 H 6.556543 4.510932 2.589783 2.247083 3.766548 42 H 8.869595 4.503376 2.593853 5.988075 6.117632 43 H 7.364208 2.554740 4.507108 5.763964 5.444556 44 H 4.162275 2.309667 6.140609 3.358553 2.072998 45 H 3.498350 3.836823 6.765538 2.723445 2.041456 46 H 4.200449 4.647723 5.471933 2.613639 5.167610 47 H 3.455453 4.389482 6.572391 3.935266 5.953020 48 H 4.604257 3.470062 4.879980 3.353403 5.254220 6 7 8 9 10 6 N 0.000000 7 N 2.261185 0.000000 8 N 4.412323 6.402190 0.000000 9 N 9.122588 11.197080 7.628488 0.000000 10 C 1.320739 1.357193 5.703699 9.881190 0.000000 11 C 2.201789 1.320689 5.641031 11.285162 2.084820 12 C 2.429274 3.599037 3.357219 10.016144 3.467893 13 C 3.297214 4.404004 2.960732 9.996494 4.286004 14 C 4.603204 5.888134 2.476263 10.046381 5.719934 15 C 5.732244 6.918858 3.175645 10.368696 6.772166 16 C 4.696475 6.416889 1.304068 8.889009 5.967326 17 C 6.007034 8.024479 2.305120 7.755782 7.323402 18 C 5.208804 7.337944 1.377453 6.858856 6.512611 19 C 8.189350 10.324343 6.483296 1.162273 9.034437 20 C 5.585683 7.824125 2.461181 5.390097 6.803799 21 C 6.498193 8.752928 3.729715 4.829711 7.672519 22 C 7.216919 9.466229 4.874434 3.507971 8.280393 23 C 7.136609 9.340169 5.086317 2.591303 8.103391 24 C 6.312865 8.472032 4.249248 3.509752 7.280616 25 C 5.484728 7.674923 2.868843 4.831892 6.589581 26 C 4.031944 4.365932 4.419175 11.332635 4.658596 27 C 4.407605 4.466809 5.177699 11.502482 4.781150 28 C 5.494605 5.046031 6.527683 12.816848 5.632195 29 C 6.185819 5.510742 7.201292 13.905137 6.308736 30 C 5.924993 5.425038 6.681294 13.774830 6.215927 31 C 4.916570 4.873103 5.355168 12.554483 5.440793 32 H 2.099894 2.149932 6.321503 9.571754 1.081781 33 H 3.230463 2.148300 6.138270 12.234508 3.145054 34 H 3.232532 5.004712 1.908436 8.153152 4.365351 35 H 5.082055 6.128924 3.319886 10.940943 6.139533 36 H 6.877419 8.916878 3.348869 7.711088 8.178492 37 H 6.871801 9.084150 4.069805 5.633661 8.072735 38 H 8.049165 10.279991 5.833020 3.489164 9.081228 39 H 6.570848 8.611444 4.889856 3.492887 7.414703 40 H 5.074940 7.155849 2.522504 5.646604 6.155663 41 H 4.195679 4.526368 4.921085 10.695707 4.579278 42 H 7.133889 6.237113 8.275096 14.907262 7.134921 43 H 6.721162 6.100361 7.442170 14.686636 6.986582 44 H 3.256559 3.959668 4.073362 10.948433 4.115743 45 H 2.512398 4.184640 2.744536 9.190701 3.743322 46 H 5.628257 6.941892 2.993914 9.644323 6.650284 47 H 6.629976 7.910333 3.476441 10.553484 7.732985 48 H 6.081081 6.930514 4.181211 11.330201 6.978650 11 12 13 14 15 11 C 0.000000 12 C 2.521882 0.000000 13 C 3.373243 1.552360 0.000000 14 C 4.786178 2.541998 1.563737 0.000000 15 C 5.877630 3.913946 2.558778 1.532901 0.000000 16 C 5.440041 2.963559 2.518004 1.503241 2.479728 17 C 7.203758 4.782103 4.811899 3.912499 4.669268 18 C 6.650582 4.370350 4.260923 3.668058 4.347577 19 C 10.325395 8.939717 8.913108 8.915488 9.267447 20 C 7.354722 5.344569 5.271010 4.930467 5.481206 21 C 8.346450 6.388544 6.516680 6.141792 6.769828 22 C 9.218907 7.465015 7.581764 7.339722 7.886743 23 C 9.211249 7.651958 7.614048 7.538640 7.937606 24 C 8.321710 6.806495 6.582332 6.595286 6.878313 25 C 7.350616 5.610141 5.327685 5.233700 5.567609 26 C 3.295683 2.513898 1.523452 2.534546 2.995312 27 C 3.708067 3.580618 2.532128 3.620085 3.662426 28 C 4.372579 4.720692 3.806589 4.767561 4.656574 29 C 4.684748 5.079575 4.350097 5.122079 5.096322 30 C 4.359391 4.391557 3.848047 4.420451 4.637534 31 C 3.669443 3.107941 2.561851 3.123311 3.615585 32 H 3.129564 4.454369 5.212495 6.623610 7.623044 33 H 1.081192 2.857494 3.574123 4.859641 5.896542 34 H 4.367934 2.652821 1.920815 2.476270 3.070630 35 H 4.906684 2.737872 2.167933 1.093671 2.154704 36 H 8.125789 5.742002 5.871948 4.948873 5.667840 37 H 8.596851 6.545269 6.809917 6.307159 7.044938 38 H 10.058846 8.327802 8.544474 8.270865 8.865004 39 H 8.565062 7.261949 6.923179 7.072039 7.222381 40 H 6.797999 5.121534 4.609670 4.609815 4.797141 41 H 3.992704 3.820502 2.723222 3.860156 3.813842 42 H 5.517098 6.127408 5.433937 6.173180 6.061008 43 H 5.011059 5.072580 4.697359 5.095460 5.350969 44 H 2.726044 1.091331 2.188009 2.814046 4.224166 45 H 3.301522 1.091458 2.176479 2.729538 4.172649 46 H 6.052554 4.215921 2.778621 2.167340 1.092442 47 H 6.832587 4.708209 3.510925 2.171169 1.092985 48 H 5.859988 4.237229 2.826496 2.173235 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.431152 0.000000 18 C 2.227742 1.370983 0.000000 19 C 7.735967 6.607341 5.696592 0.000000 20 C 3.594790 2.534373 1.468856 4.227828 0.000000 21 C 4.719001 3.026590 2.501200 3.716162 1.402169 22 C 5.975056 4.403644 3.772148 2.451155 2.423205 23 C 6.323206 5.203344 4.267570 1.429031 2.798797 24 C 5.541571 4.941226 3.762290 2.451755 2.423431 25 C 4.158537 3.761447 2.485163 3.717386 1.401543 26 C 3.859950 6.240601 5.747430 10.277848 6.752687 27 C 4.868411 7.231016 6.545130 10.512818 7.359693 28 C 6.123146 8.523963 7.898312 11.848171 8.740009 29 C 6.573317 8.983771 8.544831 12.896961 9.537274 30 C 5.868317 8.213644 7.956596 12.715689 9.084571 31 C 4.526445 6.851622 6.603599 11.474511 7.755587 32 H 6.750767 7.918666 7.019934 8.819371 7.098736 33 H 5.720438 7.621755 7.202203 11.245165 8.054952 34 H 2.428810 4.175589 3.158054 7.090436 3.767870 35 H 2.119030 4.262070 4.329920 9.796614 5.698785 36 H 3.490054 1.080572 2.214617 6.602710 2.938491 37 H 4.824499 2.739032 2.727596 4.582009 2.162185 38 H 6.862867 5.067532 4.646551 2.672870 3.406849 39 H 6.184314 5.880589 4.632138 2.674389 3.407051 40 H 3.780356 4.032006 2.685530 4.592044 2.151427 41 H 4.885232 7.127162 6.265933 9.748890 6.894032 42 H 7.637970 10.050899 9.621796 13.915022 10.608153 43 H 6.513781 8.774891 8.658838 13.609476 9.861395 44 H 3.380482 5.139211 4.997760 9.856223 6.111935 45 H 2.548478 3.917236 3.519402 8.100204 4.458487 46 H 2.764397 4.792912 4.189074 8.580109 5.088275 47 H 2.690536 4.480064 4.398793 9.443434 5.588128 48 H 3.434548 5.703494 5.403227 10.244923 6.528061 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410308 1.401827 0.000000 24 C 2.788806 2.426641 1.400815 0.000000 25 C 2.414465 2.788869 2.410371 1.385662 0.000000 26 C 8.025014 9.065015 9.018350 7.910239 6.700650 27 C 8.691459 9.598182 9.351853 8.130069 7.046170 28 C 10.074593 10.981604 10.711350 9.468166 8.408741 29 C 10.834957 11.841465 11.697818 10.509806 9.369301 30 C 10.316500 11.422744 11.441977 10.348822 9.119624 31 C 8.962198 10.092230 10.172550 9.131446 7.870500 32 H 7.874668 8.313409 8.031682 7.264590 6.767140 33 H 9.074657 10.031937 10.081068 9.173881 8.122610 34 H 5.099392 5.992648 5.837164 4.719002 3.525838 35 H 6.798378 8.067781 8.396840 7.541170 6.166865 36 H 2.929445 4.249188 5.271094 5.284484 4.288396 37 H 1.085126 2.133037 3.388745 3.873694 3.402715 38 H 2.147142 1.084645 2.158133 3.408760 3.873482 39 H 3.873551 3.409080 2.157371 1.084755 2.148137 40 H 3.396248 3.873105 3.394079 2.142972 1.084260 41 H 8.243913 9.036138 8.658336 7.384106 6.401248 42 H 11.912609 12.908109 12.735727 11.527297 10.408720 43 H 11.046521 12.204854 12.307312 11.260382 9.998729 44 H 7.076381 8.230888 8.539815 7.762640 6.529494 45 H 5.400542 6.498274 6.793274 6.073148 4.884573 46 H 6.443144 7.431790 7.313009 6.158199 4.927096 47 H 6.783071 7.940928 8.098642 7.136257 5.823580 48 H 7.831839 8.935690 8.937520 7.826693 6.543969 26 27 28 29 30 26 C 0.000000 27 C 1.394983 0.000000 28 C 2.408621 1.386142 0.000000 29 C 2.826774 2.429185 1.385824 0.000000 30 C 2.444149 2.786430 2.382482 1.390791 0.000000 31 C 1.395950 2.380384 2.723531 2.395391 1.384912 32 H 5.631239 5.617689 6.442499 7.208545 7.219948 33 H 3.130751 3.635761 4.043843 4.047207 3.588734 34 H 3.193700 3.610169 4.994988 5.876069 5.632129 35 H 2.761505 4.039390 4.996673 5.052636 4.099495 36 H 7.295343 8.307485 9.595296 10.024705 9.210124 37 H 8.328892 9.136497 10.506261 11.152633 10.509671 38 H 10.043814 10.622556 12.007934 12.838104 12.373169 39 H 8.132947 8.167759 9.451878 10.586289 10.567309 40 H 5.880806 6.109501 7.449986 8.460161 8.302784 41 H 2.146563 1.082858 2.148436 3.405127 3.869210 42 H 3.910708 3.405401 2.147737 1.084142 2.164391 43 H 3.411414 3.870335 3.380445 2.164412 1.084441 44 H 2.736622 3.984304 4.921620 4.977142 4.043705 45 H 3.459394 4.486682 5.711012 6.133101 5.428551 46 H 3.319019 3.649942 4.732988 5.439272 5.222242 47 H 4.005353 4.724478 5.638486 5.960862 5.407287 48 H 2.663755 3.188941 3.927132 4.236537 3.849287 31 32 33 34 35 31 C 0.000000 32 H 6.481075 0.000000 33 H 3.094568 4.160981 0.000000 34 H 4.431280 4.997404 4.943368 0.000000 35 H 2.828183 7.117591 4.776838 3.479360 0.000000 36 H 7.850256 8.723455 8.549712 5.217889 5.205883 37 H 9.132319 8.341723 9.260082 5.629417 6.810655 38 H 11.026854 9.071325 10.875803 7.017323 8.936398 39 H 9.427112 7.309117 9.441681 5.006703 8.080120 40 H 7.112815 6.402361 7.530330 2.737685 5.625999 41 H 3.368737 5.272902 4.192243 3.170819 4.519971 42 H 3.389528 7.991080 4.814360 6.930236 6.059838 43 H 2.135612 8.010735 4.103185 6.552930 4.571396 44 H 2.800857 5.152395 2.688335 3.636472 2.563084 45 H 4.101753 4.591579 3.791691 2.548805 3.021754 46 H 4.245588 7.394006 6.225236 2.646782 3.062011 47 H 4.427944 8.580276 6.820719 3.879608 2.515287 48 H 3.065563 7.873792 5.717296 3.744690 2.475387 36 37 38 39 40 36 H 0.000000 37 H 2.309423 0.000000 38 H 4.709779 2.457874 0.000000 39 H 6.298715 4.958405 4.303969 0.000000 40 H 4.760321 4.299178 4.957729 2.473376 0.000000 41 H 8.204205 8.800066 10.082476 7.319644 5.418945 42 H 11.087911 12.235973 13.909930 11.562418 9.479511 43 H 9.722274 11.156214 13.123795 11.531282 9.223965 44 H 6.032493 7.091573 9.039726 8.275827 6.086431 45 H 4.824770 5.506962 7.318940 6.643526 4.571940 46 H 5.803149 6.876235 8.456554 6.387181 4.049570 47 H 5.369242 6.965436 8.869368 7.557368 5.168358 48 H 6.699318 8.109269 9.924647 8.094009 5.707265 41 42 43 44 45 41 H 0.000000 42 H 4.290268 0.000000 43 H 4.953186 2.522986 0.000000 44 H 4.470157 5.976819 4.522555 0.000000 45 H 4.562715 7.191942 6.079050 1.772965 0.000000 46 H 3.488476 6.395154 6.058003 4.761129 4.399116 47 H 4.891941 6.875669 5.987917 4.910340 4.819822 48 H 3.551494 5.134021 4.546985 4.414134 4.733810 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.774639 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305513 0.0726766 0.0656865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1011397836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.001022 0.000224 -0.000197 Rot= 1.000000 -0.000006 -0.000008 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2936 2799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3131 1507. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74763792 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024050 -0.000012568 0.000000270 2 9 -0.000029252 0.000046600 -0.000021633 3 9 0.000040594 -0.000013809 -0.000024452 4 8 0.000008011 0.000018697 0.000059019 5 7 -0.000007691 0.000031079 0.000008981 6 7 0.000026547 0.000020990 0.000010538 7 7 0.000046033 0.000037586 0.000025359 8 7 -0.000172736 -0.000156816 0.000086514 9 7 0.000027315 0.000025432 0.000008296 10 6 0.000008800 -0.000008923 -0.000020469 11 6 -0.000016555 0.000006540 -0.000021241 12 6 -0.000018190 0.000009342 0.000031208 13 6 0.000010913 0.000035303 -0.000063379 14 6 -0.000028724 -0.000056539 0.000082901 15 6 -0.000022291 -0.000004949 -0.000001026 16 6 0.000019322 -0.000037830 0.000007993 17 6 -0.000022763 0.000017079 0.000019992 18 6 -0.000008833 -0.000002524 -0.000033149 19 6 -0.000038024 -0.000063813 -0.000006098 20 6 -0.000004625 -0.000000005 0.000001887 21 6 -0.000000181 -0.000007639 -0.000007692 22 6 0.000013494 -0.000004359 0.000006588 23 6 0.000010950 0.000029230 -0.000001420 24 6 0.000004901 -0.000001051 0.000009970 25 6 -0.000005699 -0.000005109 -0.000008017 26 6 -0.000009999 0.000033241 -0.000024590 27 6 -0.000002770 -0.000001257 0.000003107 28 6 -0.000036659 0.000015719 0.000025796 29 6 -0.000001660 0.000002374 -0.000004893 30 6 -0.000001405 0.000001661 0.000006295 31 6 0.000029243 -0.000067891 -0.000009425 32 1 -0.000000885 0.000001547 -0.000000776 33 1 0.000018774 0.000020857 0.000005782 34 1 0.000206321 0.000076930 -0.000123332 35 1 0.000003055 -0.000034123 -0.000000156 36 1 -0.000002057 0.000007134 -0.000001131 37 1 0.000001415 -0.000008162 0.000003585 38 1 0.000000790 -0.000001289 -0.000001783 39 1 -0.000002371 0.000001093 0.000000951 40 1 -0.000009861 0.000000106 0.000014350 41 1 0.000002264 0.000004212 -0.000009563 42 1 0.000002642 0.000001030 0.000000730 43 1 0.000000652 0.000000300 0.000005122 44 1 0.000005398 0.000029652 -0.000012317 45 1 0.000010631 0.000036082 -0.000026807 46 1 -0.000024119 -0.000015710 -0.000017947 47 1 -0.000007068 0.000002182 0.000006928 48 1 0.000000405 -0.000007635 0.000009134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206321 RMS 0.000036519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535704 RMS 0.000080710 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= -6.58D-07 DEPred=-7.60D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 4.07D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00397 0.00745 0.00895 Eigenvalues --- 0.00949 0.01176 0.01273 0.01549 0.01609 Eigenvalues --- 0.01801 0.01817 0.02040 0.02069 0.02078 Eigenvalues --- 0.02137 0.02147 0.02153 0.02182 0.02183 Eigenvalues --- 0.02184 0.02209 0.02213 0.02217 0.02220 Eigenvalues --- 0.02237 0.02245 0.02252 0.02265 0.02268 Eigenvalues --- 0.02278 0.02365 0.02476 0.02508 0.02873 Eigenvalues --- 0.03012 0.04146 0.04502 0.04996 0.05358 Eigenvalues --- 0.05522 0.05613 0.05754 0.05760 0.05945 Eigenvalues --- 0.06963 0.07337 0.08357 0.09600 0.12724 Eigenvalues --- 0.14648 0.15679 0.15912 0.15991 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16017 0.16072 0.16253 0.17227 Eigenvalues --- 0.18728 0.19503 0.20580 0.21959 0.22047 Eigenvalues --- 0.22353 0.22849 0.23189 0.23341 0.23622 Eigenvalues --- 0.23919 0.23961 0.24596 0.24943 0.24989 Eigenvalues --- 0.25005 0.25008 0.25072 0.25329 0.25749 Eigenvalues --- 0.26879 0.27482 0.29084 0.29295 0.30214 Eigenvalues --- 0.30679 0.32025 0.33431 0.34338 0.34450 Eigenvalues --- 0.34515 0.34583 0.34625 0.34778 0.35323 Eigenvalues --- 0.35418 0.35434 0.35453 0.35480 0.35493 Eigenvalues --- 0.35642 0.35805 0.35864 0.35897 0.36009 Eigenvalues --- 0.38296 0.39019 0.40920 0.41720 0.42444 Eigenvalues --- 0.42962 0.43178 0.45507 0.45752 0.46288 Eigenvalues --- 0.46742 0.46879 0.47019 0.47527 0.47716 Eigenvalues --- 0.47806 0.48111 0.49031 0.50611 0.52324 Eigenvalues --- 0.53201 0.54061 0.54425 0.56724 0.59465 Eigenvalues --- 0.63270 0.63949 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.23120815D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11321 1.03702 -0.00884 -0.99477 -1.18266 RFO-DIIS coefs: -0.09266 0.40598 0.01270 -0.11182 -0.17817 Iteration 1 RMS(Cart)= 0.01499375 RMS(Int)= 0.00002102 Iteration 2 RMS(Cart)= 0.00005568 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00005 -0.00063 0.00041 -0.00022 3.27884 R2 3.23808 -0.00003 0.00013 -0.00026 -0.00013 3.23795 R3 2.55729 0.00003 0.00028 -0.00015 0.00013 2.55742 R4 2.53608 0.00005 -0.00065 0.00070 0.00005 2.53614 R5 2.64858 0.00011 -0.00097 0.00127 0.00030 2.64888 R6 1.84633 -0.00018 0.00060 -0.00083 -0.00023 1.84611 R7 2.54803 0.00003 -0.00032 0.00036 0.00004 2.54807 R8 2.54171 0.00007 0.00038 -0.00029 0.00008 2.54180 R9 2.72852 0.00012 -0.00052 0.00063 0.00011 2.72863 R10 2.49583 0.00001 0.00009 -0.00001 0.00007 2.49591 R11 2.56472 -0.00002 0.00003 -0.00013 -0.00010 2.56462 R12 2.49574 0.00005 -0.00041 0.00057 0.00016 2.49590 R13 2.46433 0.00000 0.00051 -0.00047 0.00005 2.46438 R14 2.60301 0.00002 0.00004 -0.00024 -0.00020 2.60281 R15 2.19638 0.00001 -0.00002 -0.00001 -0.00003 2.19635 R16 2.04427 -0.00000 -0.00001 0.00004 0.00003 2.04430 R17 2.04316 -0.00001 -0.00001 0.00005 0.00004 2.04319 R18 2.93354 0.00014 0.00042 -0.00021 0.00021 2.93375 R19 2.06232 0.00002 -0.00007 0.00015 0.00008 2.06240 R20 2.06256 -0.00004 -0.00010 0.00023 0.00013 2.06268 R21 2.95504 0.00044 0.00098 -0.00011 0.00088 2.95591 R22 2.87891 0.00006 0.00014 0.00045 0.00059 2.87950 R23 2.89676 0.00002 -0.00008 0.00019 0.00012 2.89688 R24 2.84071 0.00018 0.00079 -0.00097 -0.00018 2.84054 R25 2.06674 -0.00002 -0.00017 0.00019 0.00001 2.06675 R26 2.06442 -0.00001 0.00001 -0.00002 -0.00000 2.06441 R27 2.06544 0.00001 -0.00017 0.00023 0.00006 2.06550 R28 2.06504 -0.00001 0.00016 -0.00028 -0.00012 2.06493 R29 2.59078 -0.00001 -0.00014 0.00029 0.00015 2.59093 R30 2.04199 -0.00000 0.00004 -0.00006 -0.00002 2.04196 R31 2.77574 0.00003 -0.00001 0.00001 0.00001 2.77574 R32 2.70048 0.00001 -0.00021 0.00034 0.00013 2.70061 R33 2.64972 0.00001 0.00024 -0.00032 -0.00008 2.64964 R34 2.64853 -0.00001 0.00034 -0.00058 -0.00024 2.64829 R35 2.61651 0.00002 -0.00033 0.00042 0.00009 2.61660 R36 2.05059 -0.00000 -0.00000 0.00001 0.00000 2.05059 R37 2.64907 -0.00001 0.00040 -0.00054 -0.00014 2.64893 R38 2.04968 -0.00000 0.00008 -0.00010 -0.00002 2.04967 R39 2.64716 -0.00001 0.00012 -0.00023 -0.00011 2.64705 R40 2.61852 0.00001 -0.00023 0.00033 0.00011 2.61863 R41 2.04989 -0.00000 0.00014 -0.00017 -0.00004 2.04985 R42 2.04895 -0.00002 0.00000 -0.00004 -0.00003 2.04892 R43 2.63614 0.00001 -0.00011 0.00014 0.00003 2.63617 R44 2.63796 0.00001 0.00003 0.00007 0.00010 2.63806 R45 2.61943 -0.00000 0.00026 -0.00026 -0.00000 2.61943 R46 2.04631 -0.00000 0.00007 -0.00013 -0.00006 2.04625 R47 2.61883 -0.00001 0.00017 -0.00029 -0.00012 2.61870 R48 2.62821 -0.00001 -0.00003 0.00005 0.00002 2.62824 R49 2.04873 -0.00000 0.00005 -0.00007 -0.00002 2.04871 R50 2.61710 -0.00000 -0.00013 0.00008 -0.00005 2.61705 R51 2.04930 -0.00000 0.00002 -0.00002 -0.00000 2.04929 A1 1.56464 0.00006 0.00063 -0.00071 -0.00007 1.56457 A2 1.85599 0.00029 -0.00203 0.00506 0.00303 1.85902 A3 1.91405 -0.00005 -0.00011 -0.00022 -0.00034 1.91371 A4 2.10979 -0.00000 0.00076 0.00002 0.00077 2.11056 A5 2.25870 0.00005 -0.00051 0.00014 -0.00037 2.25833 A6 1.78725 0.00003 0.00027 0.00023 0.00050 1.78775 A7 1.78450 -0.00000 0.00031 -0.00003 0.00028 1.78478 A8 1.96050 0.00005 0.00039 -0.00059 -0.00020 1.96030 A9 2.01069 0.00001 -0.00036 -0.00009 -0.00045 2.01024 A10 2.12136 -0.00000 0.00006 0.00018 0.00024 2.12160 A11 2.15111 -0.00001 0.00030 -0.00009 0.00020 2.15132 A12 1.92828 0.00001 -0.00010 0.00011 0.00001 1.92829 A13 2.14559 0.00002 -0.00040 0.00048 0.00008 2.14567 A14 2.20927 -0.00003 0.00052 -0.00060 -0.00009 2.20919 A15 1.96576 0.00008 -0.00004 0.00038 0.00034 1.96610 A16 1.90091 -0.00005 0.00033 -0.00122 -0.00089 1.90002 A17 1.85756 -0.00003 0.00076 -0.00025 0.00051 1.85807 A18 1.92858 -0.00001 -0.00067 0.00036 -0.00031 1.92826 A19 1.91264 -0.00001 0.00006 0.00023 0.00030 1.91294 A20 1.89599 0.00001 -0.00040 0.00047 0.00008 1.89607 A21 1.91810 -0.00007 0.00091 -0.00112 -0.00022 1.91788 A22 1.92601 0.00021 0.00055 0.00078 0.00133 1.92734 A23 1.87187 -0.00009 -0.00043 0.00030 -0.00013 1.87174 A24 1.90809 0.00005 0.00064 -0.00058 0.00005 1.90814 A25 1.91340 0.00004 -0.00099 0.00045 -0.00054 1.91286 A26 1.92616 -0.00014 -0.00069 0.00019 -0.00051 1.92565 A27 1.94497 -0.00007 -0.00122 0.00214 0.00092 1.94590 A28 1.92607 0.00054 0.00070 0.00155 0.00225 1.92832 A29 1.88544 -0.00018 0.00010 -0.00146 -0.00135 1.88409 A30 1.91140 -0.00028 0.00098 -0.00185 -0.00088 1.91052 A31 1.90406 0.00010 -0.00031 -0.00004 -0.00035 1.90371 A32 1.89083 -0.00010 -0.00026 -0.00041 -0.00067 1.89017 A33 1.92261 0.00005 -0.00072 0.00107 0.00035 1.92296 A34 1.92734 -0.00002 0.00043 -0.00057 -0.00014 1.92720 A35 1.93042 0.00000 -0.00006 0.00013 0.00007 1.93049 A36 1.89715 -0.00001 0.00032 -0.00052 -0.00021 1.89694 A37 1.89552 -0.00002 -0.00014 0.00006 -0.00008 1.89544 A38 1.88994 0.00000 0.00019 -0.00019 0.00000 1.88995 A39 1.98217 -0.00009 -0.00065 0.00087 0.00022 1.98239 A40 2.14295 -0.00027 0.00151 -0.00165 -0.00014 2.14281 A41 2.15781 0.00036 -0.00085 0.00071 -0.00014 2.15766 A42 1.92759 -0.00003 -0.00040 0.00040 -0.00000 1.92758 A43 2.10703 0.00001 0.00009 -0.00035 -0.00026 2.10677 A44 2.24830 0.00002 0.00030 -0.00008 0.00022 2.24853 A45 1.98979 0.00001 0.00001 0.00007 0.00007 1.98986 A46 2.08848 0.00000 0.00003 -0.00018 -0.00015 2.08832 A47 2.20483 -0.00001 -0.00004 0.00011 0.00008 2.20491 A48 2.11493 0.00003 -0.00030 0.00051 0.00021 2.11514 A49 2.09314 -0.00002 0.00011 -0.00018 -0.00007 2.09307 A50 2.07512 -0.00002 0.00019 -0.00034 -0.00014 2.07498 A51 2.10852 0.00001 -0.00011 0.00020 0.00009 2.10861 A52 2.09817 0.00000 0.00014 -0.00021 -0.00007 2.09810 A53 2.07634 -0.00001 -0.00004 0.00002 -0.00002 2.07632 A54 2.09035 0.00000 -0.00007 0.00016 0.00009 2.09044 A55 2.10012 -0.00000 -0.00002 0.00011 0.00009 2.10021 A56 2.09268 -0.00000 0.00009 -0.00027 -0.00018 2.09250 A57 2.09372 0.00001 -0.00010 0.00018 0.00008 2.09380 A58 2.09580 0.00000 -0.00007 0.00022 0.00015 2.09595 A59 2.09366 -0.00001 0.00017 -0.00040 -0.00023 2.09343 A60 2.09038 0.00000 -0.00007 0.00023 0.00016 2.09054 A61 2.09277 -0.00000 0.00010 -0.00027 -0.00017 2.09261 A62 2.10003 -0.00000 -0.00003 0.00004 0.00000 2.10003 A63 2.10830 0.00001 -0.00012 0.00015 0.00004 2.10833 A64 2.08268 -0.00001 0.00036 -0.00052 -0.00016 2.08252 A65 2.09218 0.00000 -0.00025 0.00037 0.00013 2.09231 A66 2.09973 -0.00006 -0.00009 -0.00008 -0.00018 2.09955 A67 2.14031 0.00008 0.00002 0.00033 0.00035 2.14066 A68 2.04303 -0.00003 0.00009 -0.00026 -0.00018 2.04285 A69 2.09453 0.00002 0.00004 0.00009 0.00013 2.09465 A70 2.08624 -0.00000 -0.00060 0.00056 -0.00003 2.08620 A71 2.10242 -0.00002 0.00056 -0.00065 -0.00009 2.10233 A72 2.07057 -0.00000 0.00030 -0.00029 0.00002 2.07058 A73 2.07620 0.00000 0.00006 -0.00009 -0.00003 2.07616 A74 2.13642 -0.00000 -0.00036 0.00038 0.00002 2.13644 A75 2.06293 -0.00001 0.00037 -0.00045 -0.00008 2.06285 A76 2.09997 0.00000 -0.00041 0.00043 0.00002 2.09999 A77 2.12029 0.00001 0.00004 0.00002 0.00006 2.12035 A78 2.08229 0.00002 -0.00022 0.00031 0.00009 2.08239 A79 2.11990 -0.00000 0.00013 -0.00017 -0.00003 2.11987 A80 2.08099 -0.00001 0.00009 -0.00015 -0.00006 2.08093 A81 2.08286 0.00006 -0.00021 0.00048 0.00027 2.08313 A82 2.05315 -0.00006 0.00011 -0.00040 -0.00029 2.05286 A83 2.14717 0.00000 0.00010 -0.00007 0.00002 2.14719 A84 3.14074 0.00001 -0.00438 0.00644 0.00207 3.14280 A85 3.14360 -0.00006 -0.00074 -0.00300 -0.00374 3.13986 D1 0.00045 0.00003 0.00040 0.00093 0.00133 0.00178 D2 3.11834 -0.00005 0.00054 -0.00214 -0.00161 3.11672 D3 0.00715 -0.00003 0.00027 -0.00207 -0.00180 0.00535 D4 -3.11180 -0.00000 0.00037 -0.00061 -0.00025 -3.11205 D5 1.26139 0.00002 0.00052 0.00078 0.00129 1.26268 D6 -0.84419 -0.00013 -0.00121 0.00173 0.00052 -0.84367 D7 -2.94293 -0.00003 -0.00043 0.00087 0.00045 -2.94249 D8 0.00303 -0.00001 -0.00057 0.00005 -0.00053 0.00251 D9 3.10932 0.00000 0.00303 -0.00169 0.00134 3.11067 D10 -0.00409 -0.00000 0.00070 -0.00032 0.00038 -0.00371 D11 -3.13621 0.00001 -0.00105 0.00089 -0.00016 -3.13637 D12 -3.10647 -0.00001 -0.00334 0.00162 -0.00172 -3.10819 D13 0.04460 0.00000 -0.00509 0.00283 -0.00227 0.04233 D14 -1.57345 0.00001 0.00271 0.00000 0.00271 -1.57074 D15 2.56386 -0.00001 0.00336 0.00016 0.00352 2.56739 D16 0.52277 0.00002 0.00326 0.00035 0.00361 0.52638 D17 1.52511 0.00001 0.00712 -0.00212 0.00500 1.53011 D18 -0.62076 -0.00000 0.00777 -0.00197 0.00581 -0.61496 D19 -2.66186 0.00003 0.00767 -0.00177 0.00590 -2.65596 D20 -0.00111 0.00001 0.00029 0.00024 0.00053 -0.00058 D21 3.13315 -0.00000 0.00024 -0.00006 0.00018 3.13333 D22 -0.00123 -0.00001 0.00011 -0.00042 -0.00031 -0.00154 D23 -3.13535 -0.00000 0.00016 -0.00012 0.00004 -3.13531 D24 0.00313 0.00001 -0.00048 0.00042 -0.00005 0.00308 D25 3.13482 -0.00000 0.00134 -0.00083 0.00052 3.13534 D26 -0.00798 -0.00002 -0.00095 0.00049 -0.00046 -0.00844 D27 -3.12563 0.00006 -0.00112 0.00364 0.00251 -3.12313 D28 0.01382 -0.00000 0.00119 -0.00217 -0.00099 0.01284 D29 -3.14150 -0.00002 0.00100 -0.00196 -0.00096 3.14072 D30 0.91710 -0.00012 0.00108 0.00213 0.00321 0.92032 D31 3.03346 0.00013 0.00274 0.00202 0.00475 3.03822 D32 -1.13612 0.00001 0.00166 0.00216 0.00382 -1.13230 D33 3.04743 -0.00013 0.00098 0.00109 0.00207 3.04950 D34 -1.11940 0.00012 0.00264 0.00097 0.00361 -1.11579 D35 0.99420 -0.00000 0.00156 0.00112 0.00268 0.99687 D36 -1.14705 -0.00012 0.00011 0.00205 0.00216 -1.14489 D37 0.96931 0.00013 0.00177 0.00193 0.00370 0.97301 D38 3.08290 0.00000 0.00069 0.00207 0.00277 3.08567 D39 -1.05010 0.00004 -0.00028 0.00027 -0.00001 -1.05011 D40 1.07750 0.00000 0.00061 0.00045 0.00107 1.07857 D41 -3.14148 0.00008 0.00076 -0.00003 0.00073 -3.14075 D42 3.12153 -0.00004 -0.00216 0.00154 -0.00062 3.12091 D43 -1.03405 -0.00008 -0.00127 0.00173 0.00046 -1.03359 D44 1.03015 -0.00000 -0.00112 0.00125 0.00013 1.03027 D45 1.01570 -0.00003 -0.00090 0.00124 0.00034 1.01604 D46 -3.13989 -0.00006 -0.00001 0.00143 0.00142 -3.13847 D47 -1.07568 0.00001 0.00014 0.00095 0.00109 -1.07460 D48 -0.01506 0.00008 0.00032 0.00205 0.00236 -0.01270 D49 -3.13956 0.00007 -0.00020 0.00297 0.00277 -3.13678 D50 2.06683 -0.00004 0.00060 0.00113 0.00173 2.06856 D51 -1.05767 -0.00004 0.00008 0.00206 0.00214 -1.05553 D52 -2.11371 -0.00004 0.00031 0.00081 0.00112 -2.11258 D53 1.04498 -0.00005 -0.00020 0.00174 0.00153 1.04652 D54 1.00338 0.00022 -0.00031 0.00127 0.00095 1.00433 D55 3.09911 0.00022 -0.00011 0.00094 0.00083 3.09993 D56 -1.09230 0.00021 0.00037 0.00042 0.00078 -1.09152 D57 -1.13270 -0.00022 -0.00106 -0.00085 -0.00190 -1.13460 D58 0.96304 -0.00022 -0.00085 -0.00118 -0.00203 0.96100 D59 3.05481 -0.00023 -0.00038 -0.00170 -0.00208 3.05274 D60 3.08371 0.00001 -0.00113 0.00075 -0.00038 3.08333 D61 -1.10374 0.00001 -0.00093 0.00042 -0.00051 -1.10425 D62 0.98803 0.00000 -0.00045 -0.00010 -0.00055 0.98748 D63 2.37395 -0.00004 -0.00459 -0.00341 -0.00801 2.36594 D64 -0.79374 -0.00013 -0.00444 -0.00680 -0.01124 -0.80498 D65 -1.76193 0.00003 -0.00500 -0.00094 -0.00594 -1.76787 D66 1.35357 -0.00005 -0.00485 -0.00433 -0.00918 1.34439 D67 0.31305 -0.00007 -0.00497 -0.00229 -0.00726 0.30579 D68 -2.85464 -0.00016 -0.00481 -0.00568 -0.01049 -2.86513 D69 -0.01321 0.00002 -0.00086 0.00282 0.00196 -0.01125 D70 -3.13999 0.00004 -0.00066 0.00259 0.00193 -3.13806 D71 3.10340 -0.00000 -0.00097 0.00120 0.00024 3.10364 D72 -0.02338 0.00001 -0.00077 0.00098 0.00021 -0.02317 D73 2.86828 0.00001 0.00155 0.00018 0.00173 2.87002 D74 -0.27450 0.00000 0.00168 -0.00030 0.00137 -0.27312 D75 -0.28888 0.00000 0.00134 0.00042 0.00176 -0.28712 D76 2.85152 -0.00001 0.00147 -0.00007 0.00140 2.85293 D77 3.12976 -0.00001 0.00019 -0.00044 -0.00024 3.12951 D78 -0.03111 -0.00000 0.00018 -0.00028 -0.00011 -0.03121 D79 -0.01066 0.00000 0.00007 0.00004 0.00011 -0.01055 D80 3.11166 0.00001 0.00005 0.00020 0.00025 3.11191 D81 -3.13290 0.00001 -0.00024 0.00047 0.00023 -3.13267 D82 0.00047 0.00000 -0.00046 0.00076 0.00030 0.00077 D83 0.00753 -0.00000 -0.00012 0.00000 -0.00012 0.00741 D84 3.14090 -0.00000 -0.00034 0.00029 -0.00005 3.14086 D85 0.00637 -0.00000 -0.00002 -0.00006 -0.00008 0.00629 D86 3.13833 0.00000 0.00011 -0.00006 0.00005 3.13838 D87 -3.11619 -0.00001 -0.00001 -0.00021 -0.00021 -3.11641 D88 0.01577 -0.00000 0.00013 -0.00021 -0.00008 0.01569 D89 3.13932 0.00001 0.00025 -0.00007 0.00018 3.13950 D90 0.00117 0.00000 0.00002 0.00004 0.00005 0.00123 D91 0.00731 0.00000 0.00012 -0.00007 0.00005 0.00736 D92 -3.13083 -0.00000 -0.00012 0.00004 -0.00008 -3.13091 D93 3.14079 -0.00001 -0.00030 0.00012 -0.00019 3.14060 D94 0.00257 -0.00000 -0.00020 0.00004 -0.00016 0.00242 D95 -0.00425 -0.00000 -0.00007 0.00001 -0.00006 -0.00431 D96 3.14071 0.00000 0.00004 -0.00007 -0.00003 3.14068 D97 -0.00017 0.00000 0.00012 -0.00002 0.00009 -0.00007 D98 -3.13349 0.00000 0.00034 -0.00031 0.00002 -3.13347 D99 3.13804 -0.00000 0.00001 0.00005 0.00006 3.13810 D100 0.00471 0.00000 0.00023 -0.00024 -0.00001 0.00470 D101 -3.12539 -0.00001 -0.00012 -0.00002 -0.00014 -3.12553 D102 0.01467 -0.00001 -0.00021 0.00016 -0.00005 0.01462 D103 0.00003 0.00000 0.00036 -0.00089 -0.00052 -0.00049 D104 3.14009 0.00000 0.00028 -0.00071 -0.00043 3.13966 D105 -0.01386 0.00001 0.00050 -0.00008 0.00042 -0.01344 D106 3.12522 0.00000 -0.00017 0.00038 0.00020 3.12542 D107 -3.13888 0.00001 0.00000 0.00081 0.00081 -3.13806 D108 0.00020 -0.00000 -0.00067 0.00127 0.00060 0.00080 D109 3.14120 0.00000 -0.00001 0.00020 0.00019 3.14139 D110 -0.00018 -0.00000 0.00025 -0.00018 0.00007 -0.00011 D111 0.00116 -0.00000 0.00008 0.00001 0.00009 0.00125 D112 -3.14023 -0.00000 0.00033 -0.00036 -0.00003 -3.14025 D113 -3.14128 -0.00000 -0.00031 0.00054 0.00022 -3.14106 D114 0.00007 -0.00000 0.00009 -0.00022 -0.00013 -0.00006 D115 0.00010 0.00000 -0.00057 0.00091 0.00034 0.00044 D116 3.14145 -0.00000 -0.00017 0.00016 -0.00001 3.14144 D117 0.00013 -0.00000 0.00027 -0.00055 -0.00028 -0.00015 D118 -3.14063 -0.00000 0.00035 -0.00073 -0.00039 -3.14101 D119 -3.14122 -0.00000 -0.00014 0.00022 0.00008 -3.14114 D120 0.00121 -0.00000 -0.00006 0.00003 -0.00003 0.00118 D121 3.13884 -0.00001 -0.00031 -0.00010 -0.00041 3.13843 D122 -0.00028 0.00000 0.00036 -0.00055 -0.00020 -0.00048 D123 -0.00358 -0.00001 -0.00039 0.00008 -0.00030 -0.00388 D124 3.14049 0.00000 0.00028 -0.00037 -0.00009 3.14040 Item Value Threshold Converged? Maximum Force 0.000536 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.072333 0.000006 NO RMS Displacement 0.015009 0.000004 NO Predicted change in Energy=-6.070767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964882 7.969203 6.689785 2 9 0 -2.000443 10.814726 2.804054 3 9 0 2.377496 9.372625 -0.044725 4 8 0 1.084180 8.427728 4.470541 5 7 0 1.114318 11.199696 5.091038 6 7 0 2.117019 10.930600 5.951451 7 7 0 2.702044 12.610166 4.555652 8 7 0 -0.487687 7.381250 6.491081 9 7 0 3.762613 4.215363 11.977242 10 6 0 3.042656 11.800847 5.590453 11 6 0 1.480638 12.198242 4.267688 12 6 0 -0.108727 10.432497 5.113454 13 6 0 -0.053983 9.192792 4.180552 14 6 0 -1.350072 8.339395 4.377000 15 6 0 -1.361068 7.114518 3.455298 16 6 0 -1.473409 7.891628 5.806595 17 6 0 -2.184765 7.273262 8.047357 18 6 0 -0.864379 7.030849 7.768738 19 6 0 2.977249 4.694082 11.266694 20 6 0 0.122895 6.438231 8.680684 21 6 0 -0.114766 6.366130 10.060640 22 6 0 0.815147 5.793002 10.911538 23 6 0 2.013472 5.284168 10.391901 24 6 0 2.266334 5.358432 9.016159 25 6 0 1.326824 5.930867 8.173630 26 6 0 0.065284 9.648494 2.731423 27 6 0 1.180902 9.295071 1.972137 28 6 0 1.292488 9.728737 0.660317 29 6 0 0.326107 10.514742 0.053167 30 6 0 -0.791417 10.875010 0.798608 31 6 0 -0.900907 10.441023 2.109170 32 1 0 3.996121 11.856723 6.098457 33 1 0 0.834253 12.589619 3.494366 34 1 0 0.914351 7.991272 5.327881 35 1 0 -2.209725 8.972658 4.140132 36 1 0 -2.735802 7.063252 8.952822 37 1 0 -1.027410 6.777139 10.479753 38 1 0 0.624579 5.744017 11.978179 39 1 0 3.194270 4.965198 8.614969 40 1 0 1.517555 5.982385 7.107539 41 1 0 1.956052 8.682665 2.415550 42 1 0 0.448044 10.835115 -0.975345 43 1 0 -1.579934 11.488037 0.376178 44 1 0 -0.938945 11.083776 4.834760 45 1 0 -0.251343 10.107938 6.145805 46 1 0 -0.476949 6.498863 3.636198 47 1 0 -2.252657 6.508815 3.636607 48 1 0 -1.362981 7.422162 2.406790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911827 0.000000 3 F 8.710007 5.418630 0.000000 4 O 4.640063 4.241443 4.790942 0.000000 5 N 5.443524 3.883328 5.595522 2.840728 0.000000 6 N 5.927961 5.183920 6.200746 3.086133 1.348382 7 N 7.629358 5.329642 5.634755 4.485255 2.190191 8 N 2.553755 5.260357 7.408887 2.765586 4.371164 9 N 9.343858 12.685100 13.154603 9.014908 10.159438 10 C 7.209752 5.845451 6.172027 4.058049 2.080693 11 C 6.596512 4.021724 5.233103 3.796723 1.345061 12 C 4.087818 3.009654 5.823353 2.419806 1.443931 13 C 4.033206 2.883422 4.878257 1.401725 2.494309 14 C 2.844930 3.004064 5.874859 2.437650 3.842446 15 C 3.710068 3.811096 5.596970 2.955415 5.048947 16 C 1.735089 4.223448 7.159663 2.934911 4.260477 17 C 1.713452 6.329942 9.523830 4.981205 5.919515 18 C 2.541015 6.344797 8.777464 4.077530 5.335223 19 C 8.184340 11.569614 12.255475 7.981949 9.161455 20 C 3.980190 7.628699 9.477692 4.754731 6.044834 21 C 4.696346 8.718017 10.833687 6.077570 7.040664 22 C 6.070227 9.943669 11.631609 6.964237 7.949847 23 C 6.760109 10.211464 11.214773 6.768164 7.993816 24 C 6.292357 9.304127 9.910889 5.610767 7.131205 25 C 4.977484 7.984681 8.971675 4.472813 6.108035 26 C 5.260280 2.373310 3.623455 2.356470 3.012388 27 C 6.418851 3.622484 2.346398 2.646443 3.655075 28 C 7.587861 4.076564 1.342066 4.031603 4.671911 29 C 7.832948 3.615274 2.349938 4.944036 5.144957 30 C 6.919077 2.342476 3.606990 4.794804 4.707675 31 C 5.599279 1.353329 4.065545 3.683748 3.678078 32 H 7.994876 6.920811 6.821244 4.784090 3.122717 33 H 6.781768 3.415007 5.025516 4.282140 2.135342 34 H 4.111413 4.778873 5.737057 0.976917 3.223363 35 H 2.842167 2.285195 6.222186 3.354985 4.112564 36 H 2.448379 7.240280 10.603531 6.045238 6.844485 37 H 4.420257 8.727271 11.361979 6.579808 7.292754 38 H 6.767775 10.805896 12.680289 7.986123 8.799829 39 H 7.117972 9.745191 9.751042 5.798092 7.457430 40 H 4.920793 7.365312 7.961665 3.622330 5.607960 41 H 6.556958 4.511150 2.589713 2.246807 3.768580 42 H 8.866551 4.503261 2.593784 5.988143 6.113742 43 H 7.359477 2.554360 4.507037 5.764270 5.438018 44 H 4.152842 2.307148 6.142979 3.358613 2.072440 45 H 3.497627 3.837473 6.765659 2.722726 2.041935 46 H 4.204296 4.651899 5.473167 2.617971 5.171704 47 H 3.458597 4.392906 6.572057 3.938547 5.954516 48 H 4.605365 3.474718 4.879078 3.355418 5.254709 6 7 8 9 10 6 N 0.000000 7 N 2.260852 0.000000 8 N 4.435491 6.423537 0.000000 9 N 9.171288 11.255110 7.627964 0.000000 10 C 1.320777 1.357139 5.727764 9.942282 0.000000 11 C 2.201580 1.320772 5.658727 11.330091 2.085073 12 C 2.429874 3.599141 3.369210 10.037509 3.468590 13 C 3.296864 4.406226 2.967883 10.006476 4.287067 14 C 4.605861 5.889910 2.476104 10.045440 5.722776 15 C 5.735011 6.922557 3.170161 10.357641 6.775938 16 C 4.706113 6.423695 1.304092 8.888629 5.976918 17 C 6.022814 8.034640 2.305153 7.756677 7.339028 18 C 5.234436 7.360167 1.377347 6.859119 6.539321 19 C 8.239293 10.381628 6.483296 1.162259 9.095609 20 C 5.621976 7.858795 2.460986 5.390360 6.843403 21 C 6.534575 8.787905 3.729783 4.830448 7.712848 22 C 7.258942 9.509542 4.874458 3.508878 8.328862 23 C 7.184045 9.391814 5.086250 2.591359 8.159671 24 C 6.361115 8.524881 4.248816 3.509055 7.337768 25 C 5.528093 7.719716 2.868280 4.831509 6.638790 26 C 4.027653 4.364838 4.425065 11.343470 4.655257 27 C 4.402977 4.469706 5.183412 11.513939 4.778833 28 C 5.488207 5.046098 6.532804 12.828546 5.626985 29 C 6.178192 5.505293 7.206093 13.916727 6.300415 30 C 5.917253 5.415756 6.686020 13.785932 6.206373 31 C 4.910264 4.865358 5.360421 12.565273 5.433243 32 H 2.100081 2.150013 6.347326 9.643911 1.081798 33 H 3.230341 2.148347 6.152637 12.274471 3.145280 34 H 3.236495 5.012621 1.921164 8.159906 4.371668 35 H 5.082827 6.126140 3.320385 10.941707 6.139184 36 H 6.893075 8.926003 3.348927 7.712780 8.193956 37 H 6.902477 9.111970 4.070104 5.634668 8.106067 38 H 8.090084 10.322488 5.833173 3.490564 9.128818 39 H 6.621240 8.669825 4.889275 3.491439 7.476415 40 H 5.116711 7.200182 2.521476 5.645941 6.203385 41 H 4.193055 4.534512 4.927017 10.707305 4.580804 42 H 7.125665 6.230831 8.279631 14.919014 7.125612 43 H 6.712813 6.087898 7.446526 14.697594 6.975302 44 H 3.257204 3.957849 4.081143 10.967898 4.115630 45 H 2.514694 4.184761 2.758605 9.210859 3.744968 46 H 5.632882 6.949778 2.988157 9.631265 6.657158 47 H 6.633608 7.913292 3.467606 10.536109 7.737147 48 H 6.081460 6.932346 4.177230 11.320283 6.979844 11 12 13 14 15 11 C 0.000000 12 C 2.521756 0.000000 13 C 3.375705 1.552473 0.000000 14 C 4.787020 2.542514 1.564201 0.000000 15 C 5.880435 3.914948 2.560017 1.532964 0.000000 16 C 5.444405 2.966279 2.520280 1.503147 2.478935 17 C 7.209473 4.785236 4.814251 3.912145 4.668049 18 C 6.667713 4.380953 4.266828 3.667708 4.342748 19 C 10.370069 8.961864 8.924134 8.915262 9.257289 20 C 7.382121 5.360311 5.279212 4.930087 5.473953 21 C 8.373597 6.403906 6.524503 6.141948 6.763423 22 C 9.252606 7.483063 7.590792 7.339788 7.878948 23 C 9.251719 7.672745 7.624471 7.538360 7.928061 24 C 8.363509 6.827748 6.593124 6.594417 6.867682 25 C 7.386475 5.629400 5.337739 5.232703 5.557738 26 C 3.296142 2.513764 1.523766 2.534737 2.996583 27 C 3.713192 3.581166 2.532291 3.619738 3.662812 28 C 4.375726 4.721134 3.806872 4.767297 4.656976 29 C 4.682873 5.079601 4.350554 5.122229 5.097311 30 C 4.352895 4.390875 3.848533 4.421122 4.639375 31 C 3.663164 3.106984 2.562418 3.124363 3.617934 32 H 3.129857 4.455157 5.213274 6.626974 7.627206 33 H 1.081211 2.857242 3.577464 4.859498 5.898957 34 H 4.375304 2.655607 1.922937 2.480520 3.074540 35 H 4.903003 2.737276 2.167329 1.093677 2.154506 36 H 8.130004 5.744048 5.873811 4.948428 5.667035 37 H 8.617912 6.557650 6.816368 6.307801 7.040462 38 H 10.091656 8.345299 8.553214 8.271225 8.857796 39 H 8.611174 7.284349 6.934533 7.070830 7.210609 40 H 6.833959 5.140492 4.619924 4.608105 4.786132 41 H 4.001963 3.821506 2.723179 3.859478 3.813587 42 H 5.514867 6.127444 5.434384 6.173283 6.061875 43 H 5.001533 5.071528 4.697865 5.096406 5.353182 44 H 2.723598 1.091374 2.187913 2.812507 4.223281 45 H 3.300977 1.091525 2.176847 2.731963 4.175030 46 H 6.059195 4.217979 2.780733 2.167646 1.092439 47 H 6.834130 4.708800 3.511948 2.171144 1.093014 48 H 5.861744 4.238077 2.827514 2.173295 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.430930 0.000000 18 C 2.227524 1.371063 0.000000 19 C 7.735976 6.607775 5.696866 0.000000 20 C 3.594570 2.534497 1.468860 4.228101 0.000000 21 C 4.719105 3.026730 2.501316 3.716297 1.402127 22 C 5.975128 4.403882 3.772302 2.451213 2.423271 23 C 6.323149 5.203708 4.267775 1.429101 2.799001 24 C 5.541124 4.941400 3.762233 2.451870 2.423394 25 C 4.157974 3.761546 2.485009 3.717604 1.401416 26 C 3.861455 6.242083 5.752467 10.289634 6.760385 27 C 4.870122 7.233514 6.550607 10.525433 7.367870 28 C 6.124486 8.525785 7.903184 11.860919 8.747666 29 C 6.574262 8.984361 8.548965 12.909369 9.544279 30 C 5.869039 8.213304 7.960252 12.727432 9.091099 31 C 4.527486 6.851648 6.607673 11.485977 7.762429 32 H 6.761872 7.937864 7.050061 8.891131 7.143516 33 H 5.722134 7.622850 7.214952 11.284548 8.077344 34 H 2.437313 4.185166 3.169239 7.099049 3.778838 35 H 2.118463 4.260866 4.329822 9.797897 5.699214 36 H 3.489783 1.080561 2.214798 6.603478 2.938854 37 H 4.824873 2.739007 2.727737 4.582105 2.162107 38 H 6.863106 5.067777 4.646754 2.672757 3.406918 39 H 6.183703 5.880762 4.632025 2.674368 3.406977 40 H 3.779356 4.031972 2.685158 4.592276 2.151199 41 H 4.887344 7.130921 6.272156 9.761884 6.902886 42 H 7.638770 10.051250 9.625688 13.927551 10.614951 43 H 6.514210 8.773662 8.661898 13.620906 9.867369 44 H 3.379337 5.137398 5.003998 9.875957 6.123701 45 H 2.553534 3.922934 3.532449 8.121400 4.475758 46 H 2.764662 4.793189 4.184615 8.568150 5.080387 47 H 2.688541 4.477020 4.390256 9.426739 5.575925 48 H 3.433842 5.702061 5.399279 10.236108 6.522092 21 22 23 24 25 21 C 0.000000 22 C 1.384645 0.000000 23 C 2.410346 1.401755 0.000000 24 C 2.788553 2.426367 1.400757 0.000000 25 C 2.414216 2.788720 2.410483 1.385718 0.000000 26 C 8.032667 9.074215 9.029158 7.921310 6.710428 27 C 8.699501 9.607869 9.363383 8.142084 7.056747 28 C 10.082338 10.991151 10.722767 9.479875 8.418721 29 C 10.842271 11.850662 11.708779 10.520800 9.378446 30 C 10.323424 11.431500 11.452344 10.359084 9.128112 31 C 8.969317 10.101021 10.182848 9.141698 7.879211 32 H 7.921167 8.369771 8.097101 7.330275 6.822555 33 H 9.096615 10.060259 10.116134 9.210381 8.153350 34 H 5.108734 6.001621 5.846432 4.728963 3.537469 35 H 6.799651 8.069200 8.397914 7.541443 6.166747 36 H 2.929688 4.249628 5.271782 5.285053 4.288866 37 H 1.085128 2.133067 3.388752 3.873445 3.402469 38 H 2.147233 1.084637 2.157953 3.408459 3.873326 39 H 3.873279 3.408771 2.157200 1.084736 2.148174 40 H 3.395959 3.872938 3.394182 2.143086 1.084243 41 H 8.252394 9.046194 8.670366 7.396948 6.412784 42 H 11.919796 12.917262 12.746680 11.538214 10.417660 43 H 11.053029 12.213257 12.317275 11.270098 10.006579 44 H 7.088390 8.245990 8.557688 7.780583 6.544786 45 H 5.417168 6.516769 6.813770 6.093885 4.904141 46 H 6.436012 7.422825 7.301863 6.145744 4.915741 47 H 6.771938 7.927700 8.082921 7.119287 5.807865 48 H 7.826535 8.929117 8.929358 7.817587 6.535706 26 27 28 29 30 26 C 0.000000 27 C 1.395000 0.000000 28 C 2.408724 1.386142 0.000000 29 C 2.826919 2.429139 1.385758 0.000000 30 C 2.444187 2.786291 2.382378 1.390804 0.000000 31 C 1.396004 2.380317 2.723510 2.395442 1.384884 32 H 5.627137 5.613736 6.435162 7.198294 7.209208 33 H 3.134264 3.645736 4.052957 4.050331 3.584662 34 H 3.195136 3.609981 4.994790 5.876780 5.633818 35 H 2.759869 4.037388 4.994623 5.050916 4.098332 36 H 7.296257 8.309726 9.596748 10.024566 9.208764 37 H 8.335183 9.143093 10.512620 11.158645 10.515360 38 H 10.052872 10.632043 12.017407 12.847365 12.382040 39 H 8.144932 8.180994 9.464912 10.598502 10.578614 40 H 5.890657 6.120423 7.460059 8.469119 8.310941 41 H 2.146533 1.082827 2.148354 3.405008 3.869039 42 H 3.910844 3.405358 2.147684 1.084133 2.164431 43 H 3.411428 3.870194 3.380337 2.164402 1.084439 44 H 2.737250 3.985954 4.923555 4.978734 4.044239 45 H 3.459674 4.486823 5.711198 6.133447 5.428867 46 H 3.321567 3.651896 4.734856 5.441533 5.225080 47 H 4.006219 4.724723 5.638639 5.961419 5.408615 48 H 2.664935 3.188738 3.927082 4.237524 3.851635 31 32 33 34 35 31 C 0.000000 32 H 6.472982 0.000000 33 H 3.089662 4.161230 0.000000 34 H 4.433571 5.003280 4.951060 0.000000 35 H 2.827350 7.117963 4.771291 3.483349 0.000000 36 H 7.849316 8.743201 8.548729 5.227336 5.204284 37 H 9.138201 8.380560 9.276117 5.637937 6.812412 38 H 11.035684 9.127081 10.903270 7.025708 8.938253 39 H 9.438250 7.380306 9.482724 5.015984 8.080041 40 H 7.121244 6.455183 7.561578 2.750757 5.624931 41 H 3.368665 5.272601 4.205540 3.169359 4.517961 42 H 3.389573 7.979424 4.817236 6.930768 6.058101 43 H 2.135550 7.998299 4.094493 6.555013 4.570680 44 H 2.800611 5.152597 2.684856 3.638882 2.560119 45 H 4.102110 4.593630 3.790434 2.551101 3.024375 46 H 4.248786 7.401198 6.231908 2.650433 3.062045 47 H 4.429735 8.585340 6.820955 3.884331 2.515134 48 H 3.068487 7.874878 5.719552 3.747386 2.474972 36 37 38 39 40 36 H 0.000000 37 H 2.309109 0.000000 38 H 4.710130 2.457984 0.000000 39 H 6.299344 4.958137 4.303609 0.000000 40 H 4.760713 4.298872 4.957555 2.473537 0.000000 41 H 8.208040 8.807010 10.092192 7.333862 5.431257 42 H 11.087485 12.241870 13.919203 11.574619 9.488196 43 H 9.719752 11.161544 13.132405 11.542016 9.231352 44 H 6.029241 7.100767 9.054615 8.295206 6.101156 45 H 4.829285 5.520834 7.336731 6.664592 4.590656 46 H 5.804089 6.871295 8.448183 6.373236 4.036707 47 H 5.366840 6.957146 8.856931 7.538956 5.151602 48 H 6.698059 8.105639 9.918571 8.083730 5.698025 41 42 43 44 45 41 H 0.000000 42 H 4.290140 0.000000 43 H 4.953014 2.523017 0.000000 44 H 4.472015 5.978536 4.522526 0.000000 45 H 4.562762 7.192267 6.079344 1.773103 0.000000 46 H 3.489766 6.397266 6.061036 4.761451 4.401641 47 H 4.891813 6.876100 5.989625 4.908327 4.822346 48 H 3.550342 5.134870 4.549923 4.413871 4.735965 46 47 48 46 H 0.000000 47 H 1.775737 0.000000 48 H 1.774536 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306324 0.0723911 0.0655820 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7061699652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.015294 0.004137 -0.004036 Rot= 1.000000 -0.000115 -0.000129 0.000385 Ang= -0.05 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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 2.89D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2855 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764004 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000044093 0.000133152 0.000084372 2 9 -0.000007208 -0.000018605 -0.000016954 3 9 0.000022518 -0.000008539 0.000000709 4 8 -0.000073524 -0.000172068 0.000216165 5 7 0.000181083 0.000152531 0.000061399 6 7 0.000020959 -0.000184417 0.000133033 7 7 -0.000007168 0.000080677 -0.000116966 8 7 0.000004458 0.000037518 -0.000104002 9 7 -0.000061599 -0.000097071 0.000075314 10 6 -0.000267970 -0.000036383 -0.000064803 11 6 0.000117518 0.000026513 -0.000022584 12 6 -0.000036396 -0.000053610 0.000026201 13 6 -0.000076804 0.000005374 0.000125608 14 6 -0.000069966 0.000064118 -0.000000794 15 6 0.000069876 0.000061565 -0.000017461 16 6 0.000337805 -0.000145534 -0.000068527 17 6 -0.000054117 -0.000140008 0.000008053 18 6 -0.000035572 0.000135845 0.000019363 19 6 0.000128300 0.000181530 -0.000169811 20 6 -0.000070117 0.000029877 0.000049700 21 6 -0.000005772 -0.000000602 0.000070706 22 6 -0.000065307 0.000016424 0.000019017 23 6 -0.000071261 -0.000071286 0.000069789 24 6 0.000036008 -0.000021884 -0.000059050 25 6 0.000114144 -0.000041183 -0.000012317 26 6 0.000055133 -0.000037184 0.000065077 27 6 -0.000024236 -0.000019595 -0.000001786 28 6 0.000006651 -0.000025147 0.000019456 29 6 -0.000038675 0.000045211 0.000006552 30 6 0.000025210 0.000000881 -0.000035783 31 6 -0.000023711 -0.000094632 0.000038866 32 1 -0.000023550 -0.000006730 -0.000004524 33 1 0.000029041 0.000033935 0.000027711 34 1 -0.000109417 0.000220224 -0.000367965 35 1 -0.000012410 -0.000025672 -0.000038979 36 1 0.000005630 -0.000010276 0.000016464 37 1 0.000006483 -0.000009769 0.000009918 38 1 -0.000025939 0.000006932 0.000003582 39 1 0.000006185 -0.000007203 -0.000020251 40 1 0.000001499 0.000009750 -0.000002963 41 1 0.000018462 -0.000008164 -0.000006806 42 1 -0.000002488 0.000001488 -0.000004485 43 1 -0.000001500 -0.000000951 0.000008863 44 1 0.000005046 -0.000017005 0.000036580 45 1 0.000010207 -0.000016635 -0.000036786 46 1 -0.000006862 -0.000004904 0.000013237 47 1 0.000008945 0.000025695 0.000007534 48 1 0.000004502 0.000005814 -0.000039672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367965 RMS 0.000081726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402224 RMS 0.000062582 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.12D-06 DEPred=-6.07D-06 R= 3.49D-01 Trust test= 3.49D-01 RLast= 2.89D-02 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00288 0.00336 0.00751 0.00921 Eigenvalues --- 0.00946 0.01174 0.01285 0.01571 0.01637 Eigenvalues --- 0.01800 0.01831 0.02035 0.02066 0.02078 Eigenvalues --- 0.02139 0.02148 0.02152 0.02183 0.02183 Eigenvalues --- 0.02197 0.02207 0.02213 0.02219 0.02234 Eigenvalues --- 0.02238 0.02247 0.02253 0.02265 0.02268 Eigenvalues --- 0.02320 0.02411 0.02480 0.02521 0.02982 Eigenvalues --- 0.03135 0.04497 0.04577 0.04990 0.05368 Eigenvalues --- 0.05522 0.05621 0.05759 0.05849 0.05969 Eigenvalues --- 0.06937 0.08004 0.08373 0.09600 0.12723 Eigenvalues --- 0.15156 0.15688 0.15928 0.15988 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16020 0.16128 0.16671 0.18172 Eigenvalues --- 0.18923 0.19541 0.20711 0.21966 0.22045 Eigenvalues --- 0.22361 0.22840 0.23262 0.23317 0.23646 Eigenvalues --- 0.23904 0.24327 0.24590 0.24934 0.24987 Eigenvalues --- 0.25005 0.25028 0.25157 0.25439 0.25863 Eigenvalues --- 0.27237 0.27496 0.29209 0.30046 0.30284 Eigenvalues --- 0.31165 0.32775 0.33592 0.34343 0.34455 Eigenvalues --- 0.34521 0.34587 0.34635 0.34791 0.35322 Eigenvalues --- 0.35418 0.35433 0.35453 0.35480 0.35494 Eigenvalues --- 0.35662 0.35820 0.35864 0.35949 0.36106 Eigenvalues --- 0.38654 0.39082 0.40916 0.41715 0.42443 Eigenvalues --- 0.42948 0.43183 0.45477 0.45777 0.46220 Eigenvalues --- 0.46760 0.46861 0.47013 0.47517 0.47718 Eigenvalues --- 0.47938 0.48112 0.49028 0.50638 0.52309 Eigenvalues --- 0.53114 0.54316 0.55217 0.57843 0.59517 Eigenvalues --- 0.63527 0.64188 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.17294762D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66026 1.29113 -1.01231 -0.27719 0.05038 RFO-DIIS coefs: 0.50256 -0.10015 -0.07586 -0.02689 -0.01194 Iteration 1 RMS(Cart)= 0.00414098 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00012 0.00002 0.00028 0.00030 3.27914 R2 3.23795 0.00000 0.00002 0.00001 0.00003 3.23798 R3 2.55742 -0.00001 0.00000 -0.00002 -0.00001 2.55741 R4 2.53614 0.00002 -0.00005 0.00005 0.00001 2.53614 R5 2.64888 -0.00021 0.00016 -0.00042 -0.00026 2.64861 R6 1.84611 -0.00040 0.00008 -0.00051 -0.00043 1.84567 R7 2.54807 -0.00006 -0.00010 0.00011 0.00001 2.54809 R8 2.54180 0.00009 0.00009 -0.00004 0.00005 2.54185 R9 2.72863 0.00008 -0.00002 0.00009 0.00007 2.72870 R10 2.49591 -0.00005 -0.00002 -0.00003 -0.00005 2.49586 R11 2.56462 0.00005 0.00001 0.00001 0.00003 2.56465 R12 2.49590 -0.00015 -0.00015 0.00007 -0.00009 2.49581 R13 2.46438 -0.00008 -0.00005 -0.00006 -0.00011 2.46426 R14 2.60281 0.00008 -0.00007 0.00020 0.00013 2.60294 R15 2.19635 0.00004 0.00000 0.00001 0.00001 2.19636 R16 2.04430 -0.00002 -0.00004 0.00002 -0.00002 2.04428 R17 2.04319 -0.00002 -0.00001 -0.00002 -0.00003 2.04317 R18 2.93375 0.00000 -0.00002 -0.00001 -0.00002 2.93373 R19 2.06240 -0.00002 -0.00001 0.00001 0.00000 2.06240 R20 2.06268 -0.00003 0.00001 -0.00007 -0.00006 2.06263 R21 2.95591 -0.00026 -0.00011 -0.00031 -0.00043 2.95548 R22 2.87950 -0.00012 0.00005 -0.00030 -0.00025 2.87925 R23 2.89688 -0.00005 0.00003 -0.00011 -0.00008 2.89680 R24 2.84054 -0.00003 -0.00025 0.00034 0.00009 2.84063 R25 2.06675 0.00000 0.00002 -0.00001 0.00000 2.06675 R26 2.06441 -0.00000 -0.00001 0.00000 -0.00000 2.06441 R27 2.06550 -0.00002 0.00002 -0.00004 -0.00003 2.06547 R28 2.06493 0.00004 -0.00002 0.00009 0.00007 2.06500 R29 2.59093 -0.00000 0.00004 -0.00008 -0.00004 2.59089 R30 2.04196 0.00001 -0.00002 0.00004 0.00002 2.04199 R31 2.77574 0.00002 0.00001 0.00000 0.00001 2.77576 R32 2.70061 -0.00005 0.00001 -0.00006 -0.00004 2.70057 R33 2.64964 0.00005 -0.00004 0.00009 0.00005 2.64969 R34 2.64829 0.00011 -0.00005 0.00017 0.00013 2.64842 R35 2.61660 -0.00004 0.00004 -0.00009 -0.00006 2.61654 R36 2.05059 -0.00001 0.00000 0.00000 0.00000 2.05060 R37 2.64893 0.00008 -0.00005 0.00013 0.00009 2.64902 R38 2.04967 0.00001 -0.00001 0.00003 0.00002 2.04969 R39 2.64705 0.00004 -0.00003 0.00008 0.00006 2.64710 R40 2.61863 -0.00005 0.00003 -0.00010 -0.00007 2.61856 R41 2.04985 0.00002 -0.00002 0.00005 0.00003 2.04988 R42 2.04892 0.00000 -0.00000 0.00001 0.00001 2.04893 R43 2.63617 0.00000 -0.00001 0.00000 -0.00000 2.63617 R44 2.63806 -0.00005 0.00002 -0.00008 -0.00006 2.63800 R45 2.61943 -0.00001 -0.00002 0.00001 -0.00000 2.61942 R46 2.04625 0.00002 -0.00000 0.00002 0.00002 2.04627 R47 2.61870 0.00004 0.00000 0.00005 0.00005 2.61875 R48 2.62824 -0.00002 -0.00001 -0.00000 -0.00002 2.62822 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04872 R50 2.61705 0.00002 0.00001 0.00001 0.00002 2.61707 R51 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00002 -0.00023 0.00032 0.00009 1.56466 A2 1.85902 -0.00033 0.00063 -0.00183 -0.00120 1.85782 A3 1.91371 0.00010 0.00017 -0.00002 0.00015 1.91386 A4 2.11056 -0.00019 -0.00030 -0.00015 -0.00045 2.11010 A5 2.25833 0.00008 0.00012 0.00015 0.00027 2.25860 A6 1.78775 -0.00019 -0.00038 0.00011 -0.00027 1.78748 A7 1.78478 -0.00011 -0.00030 0.00015 -0.00015 1.78463 A8 1.96030 -0.00003 -0.00011 0.00014 0.00003 1.96033 A9 2.01024 0.00019 0.00044 -0.00016 0.00028 2.01052 A10 2.12160 -0.00011 -0.00022 0.00007 -0.00015 2.12145 A11 2.15132 -0.00009 -0.00021 0.00008 -0.00013 2.15119 A12 1.92829 -0.00000 0.00007 -0.00008 -0.00001 1.92828 A13 2.14567 0.00004 0.00003 0.00010 0.00012 2.14579 A14 2.20919 -0.00004 -0.00010 -0.00002 -0.00012 2.20907 A15 1.96610 0.00004 0.00014 -0.00011 0.00003 1.96613 A16 1.90002 0.00001 0.00020 0.00020 0.00040 1.90042 A17 1.85807 -0.00002 -0.00027 -0.00008 -0.00035 1.85772 A18 1.92826 0.00002 0.00007 0.00018 0.00025 1.92851 A19 1.91294 -0.00005 -0.00018 -0.00014 -0.00032 1.91262 A20 1.89607 0.00000 0.00002 -0.00007 -0.00004 1.89603 A21 1.91788 0.00001 -0.00028 0.00040 0.00012 1.91800 A22 1.92734 -0.00007 -0.00021 -0.00036 -0.00056 1.92678 A23 1.87174 -0.00002 0.00041 -0.00082 -0.00041 1.87133 A24 1.90814 -0.00001 -0.00011 0.00024 0.00013 1.90827 A25 1.91286 0.00011 0.00018 0.00042 0.00061 1.91346 A26 1.92565 -0.00002 0.00001 0.00011 0.00012 1.92577 A27 1.94590 -0.00004 0.00006 -0.00044 -0.00037 1.94552 A28 1.92832 -0.00019 -0.00082 0.00043 -0.00040 1.92792 A29 1.88409 0.00009 0.00036 -0.00007 0.00029 1.88438 A30 1.91052 0.00014 0.00005 0.00013 0.00018 1.91070 A31 1.90371 -0.00005 0.00023 -0.00026 -0.00003 1.90368 A32 1.89017 0.00005 0.00014 0.00021 0.00035 1.89052 A33 1.92296 -0.00000 0.00005 -0.00013 -0.00008 1.92288 A34 1.92720 -0.00003 0.00006 -0.00016 -0.00010 1.92709 A35 1.93049 0.00002 -0.00009 0.00022 0.00013 1.93061 A36 1.89694 0.00001 0.00001 -0.00001 0.00000 1.89695 A37 1.89544 0.00000 -0.00002 0.00005 0.00004 1.89548 A38 1.88995 0.00001 -0.00001 0.00003 0.00002 1.88997 A39 1.98239 -0.00000 0.00024 -0.00037 -0.00013 1.98226 A40 2.14281 -0.00003 0.00007 -0.00034 -0.00028 2.14253 A41 2.15766 0.00004 -0.00028 0.00072 0.00045 2.15811 A42 1.92758 -0.00005 0.00017 -0.00030 -0.00014 1.92745 A43 2.10677 0.00004 -0.00005 0.00026 0.00020 2.10697 A44 2.24853 0.00001 -0.00010 0.00008 -0.00003 2.24850 A45 1.98986 0.00006 -0.00007 0.00019 0.00013 1.98999 A46 2.08832 -0.00002 0.00001 -0.00006 -0.00004 2.08828 A47 2.20491 -0.00004 0.00006 -0.00015 -0.00009 2.20481 A48 2.11514 0.00003 0.00001 0.00004 0.00005 2.11519 A49 2.09307 -0.00005 0.00002 -0.00013 -0.00011 2.09296 A50 2.07498 0.00002 -0.00003 0.00009 0.00006 2.07504 A51 2.10861 -0.00002 0.00002 -0.00006 -0.00005 2.10856 A52 2.09810 0.00002 -0.00005 0.00011 0.00007 2.09817 A53 2.07632 -0.00000 0.00003 -0.00005 -0.00002 2.07630 A54 2.09044 -0.00001 0.00002 -0.00005 -0.00003 2.09041 A55 2.10021 -0.00002 0.00003 -0.00010 -0.00006 2.10014 A56 2.09250 0.00003 -0.00006 0.00015 0.00009 2.09259 A57 2.09380 0.00002 0.00004 -0.00004 0.00000 2.09381 A58 2.09595 -0.00007 0.00001 -0.00010 -0.00010 2.09586 A59 2.09343 0.00005 -0.00005 0.00014 0.00009 2.09352 A60 2.09054 -0.00004 0.00003 -0.00010 -0.00007 2.09047 A61 2.09261 0.00003 -0.00005 0.00013 0.00008 2.09268 A62 2.10003 0.00000 0.00002 -0.00003 -0.00000 2.10003 A63 2.10833 0.00000 0.00001 -0.00001 -0.00000 2.10833 A64 2.08252 -0.00001 -0.00005 0.00004 -0.00002 2.08250 A65 2.09231 0.00000 0.00004 -0.00003 0.00002 2.09233 A66 2.09955 -0.00000 -0.00000 0.00001 0.00001 2.09956 A67 2.14066 -0.00001 0.00001 -0.00005 -0.00005 2.14061 A68 2.04285 0.00002 -0.00000 0.00005 0.00005 2.04290 A69 2.09465 -0.00000 0.00000 -0.00002 -0.00002 2.09463 A70 2.08620 0.00002 0.00001 0.00004 0.00006 2.08626 A71 2.10233 -0.00001 -0.00001 -0.00002 -0.00003 2.10229 A72 2.07058 -0.00001 0.00001 -0.00003 -0.00003 2.07056 A73 2.07616 0.00002 -0.00001 0.00003 0.00003 2.07619 A74 2.13644 -0.00001 -0.00000 -0.00000 -0.00000 2.13644 A75 2.06285 -0.00001 0.00002 -0.00003 -0.00001 2.06283 A76 2.09999 0.00001 -0.00003 0.00003 0.00001 2.10000 A77 2.12035 0.00000 0.00001 -0.00000 0.00001 2.12036 A78 2.08239 0.00001 -0.00002 0.00004 0.00002 2.08241 A79 2.11987 0.00001 0.00001 0.00003 0.00004 2.11991 A80 2.08093 -0.00001 0.00002 -0.00008 -0.00006 2.08087 A81 2.08313 0.00001 -0.00000 0.00002 0.00002 2.08315 A82 2.05286 -0.00001 -0.00000 0.00001 0.00001 2.05286 A83 2.14719 -0.00000 0.00001 -0.00003 -0.00003 2.14716 A84 3.14280 -0.00017 -0.00202 0.00008 -0.00194 3.14087 A85 3.13986 0.00018 0.00242 0.00116 0.00359 3.14345 D1 0.00178 -0.00006 -0.00115 -0.00077 -0.00192 -0.00014 D2 3.11672 -0.00001 -0.00001 -0.00021 -0.00021 3.11651 D3 0.00535 0.00007 0.00085 0.00141 0.00226 0.00761 D4 -3.11205 0.00001 0.00044 0.00014 0.00058 -3.11147 D5 1.26268 -0.00003 -0.00129 0.00127 -0.00002 1.26265 D6 -0.84367 0.00002 -0.00085 0.00094 0.00010 -0.84357 D7 -2.94249 0.00009 -0.00098 0.00152 0.00053 -2.94195 D8 0.00251 0.00001 0.00024 0.00015 0.00039 0.00290 D9 3.11067 0.00001 0.00002 -0.00045 -0.00043 3.11024 D10 -0.00371 -0.00001 0.00012 -0.00037 -0.00025 -0.00396 D11 -3.13637 0.00001 -0.00000 0.00013 0.00012 -3.13625 D12 -3.10819 0.00001 0.00037 0.00031 0.00068 -3.10751 D13 0.04233 0.00002 0.00025 0.00080 0.00105 0.04339 D14 -1.57074 0.00005 -0.00018 0.00006 -0.00012 -1.57086 D15 2.56739 -0.00001 -0.00051 -0.00024 -0.00075 2.56663 D16 0.52638 -0.00001 -0.00050 -0.00022 -0.00072 0.52566 D17 1.53011 0.00004 -0.00045 -0.00068 -0.00113 1.52898 D18 -0.61496 -0.00002 -0.00078 -0.00098 -0.00176 -0.61672 D19 -2.65596 -0.00001 -0.00077 -0.00096 -0.00173 -2.65769 D20 -0.00058 -0.00002 -0.00053 0.00011 -0.00042 -0.00101 D21 3.13333 -0.00000 0.00013 -0.00027 -0.00014 3.13319 D22 -0.00154 0.00001 0.00060 -0.00032 0.00028 -0.00126 D23 -3.13531 -0.00000 -0.00007 0.00007 -0.00000 -3.13531 D24 0.00308 -0.00000 -0.00041 0.00040 -0.00001 0.00307 D25 3.13534 -0.00002 -0.00028 -0.00012 -0.00040 3.13494 D26 -0.00844 0.00003 0.00112 -0.00010 0.00101 -0.00743 D27 -3.12313 -0.00002 -0.00005 -0.00065 -0.00070 -3.12383 D28 0.01284 0.00003 -0.00044 0.00124 0.00080 0.01364 D29 3.14072 0.00001 -0.00035 0.00025 -0.00010 3.14062 D30 0.92032 -0.00001 -0.00231 -0.00070 -0.00301 0.91731 D31 3.03822 -0.00009 -0.00281 -0.00074 -0.00354 3.03467 D32 -1.13230 -0.00005 -0.00275 -0.00019 -0.00294 -1.13524 D33 3.04950 0.00005 -0.00189 -0.00039 -0.00228 3.04722 D34 -1.11579 -0.00003 -0.00239 -0.00042 -0.00282 -1.11861 D35 0.99687 0.00001 -0.00234 0.00012 -0.00221 0.99466 D36 -1.14489 0.00004 -0.00193 -0.00044 -0.00237 -1.14727 D37 0.97301 -0.00005 -0.00243 -0.00048 -0.00291 0.97009 D38 3.08567 -0.00000 -0.00237 0.00007 -0.00231 3.08336 D39 -1.05011 -0.00001 -0.00082 0.00041 -0.00041 -1.05053 D40 1.07857 0.00001 -0.00129 0.00057 -0.00072 1.07785 D41 -3.14075 0.00001 -0.00137 0.00103 -0.00034 -3.14109 D42 3.12091 0.00003 -0.00028 -0.00001 -0.00029 3.12062 D43 -1.03359 0.00005 -0.00074 0.00015 -0.00059 -1.03419 D44 1.03027 0.00006 -0.00083 0.00061 -0.00022 1.03006 D45 1.01604 -0.00010 -0.00045 -0.00075 -0.00120 1.01484 D46 -3.13847 -0.00007 -0.00091 -0.00059 -0.00150 -3.13997 D47 -1.07460 -0.00007 -0.00100 -0.00013 -0.00113 -1.07573 D48 -0.01270 -0.00007 -0.00154 -0.00010 -0.00164 -0.01434 D49 -3.13678 -0.00010 -0.00155 -0.00086 -0.00241 -3.13919 D50 2.06856 -0.00002 -0.00153 0.00013 -0.00140 2.06716 D51 -1.05553 -0.00005 -0.00154 -0.00062 -0.00216 -1.05769 D52 -2.11258 0.00004 -0.00154 0.00076 -0.00078 -2.11336 D53 1.04652 0.00001 -0.00155 0.00001 -0.00154 1.04497 D54 1.00433 -0.00006 -0.00063 0.00114 0.00051 1.00484 D55 3.09993 -0.00007 -0.00054 0.00094 0.00040 3.10033 D56 -1.09152 -0.00007 -0.00058 0.00102 0.00044 -1.09108 D57 -1.13460 0.00010 0.00034 0.00080 0.00114 -1.13346 D58 0.96100 0.00009 0.00042 0.00061 0.00103 0.96203 D59 3.05274 0.00009 0.00039 0.00068 0.00107 3.05380 D60 3.08333 -0.00001 0.00001 0.00062 0.00063 3.08396 D61 -1.10425 -0.00002 0.00009 0.00042 0.00051 -1.10374 D62 0.98748 -0.00002 0.00006 0.00050 0.00056 0.98804 D63 2.36594 0.00001 0.00122 -0.00121 0.00001 2.36595 D64 -0.80498 0.00007 0.00250 -0.00062 0.00188 -0.80310 D65 -1.76787 -0.00007 0.00079 -0.00139 -0.00060 -1.76847 D66 1.34439 -0.00001 0.00206 -0.00080 0.00127 1.34566 D67 0.30579 -0.00002 0.00117 -0.00150 -0.00033 0.30546 D68 -2.86513 0.00004 0.00245 -0.00091 0.00154 -2.86359 D69 -0.01125 -0.00008 -0.00043 -0.00179 -0.00222 -0.01347 D70 -3.13806 -0.00005 -0.00053 -0.00072 -0.00125 -3.13931 D71 3.10364 -0.00001 0.00003 -0.00039 -0.00036 3.10327 D72 -0.02317 0.00002 -0.00006 0.00067 0.00061 -0.02256 D73 2.87002 0.00003 -0.00034 0.00107 0.00073 2.87074 D74 -0.27312 0.00003 -0.00027 0.00092 0.00066 -0.27247 D75 -0.28712 0.00000 -0.00024 -0.00005 -0.00029 -0.28741 D76 2.85293 -0.00000 -0.00017 -0.00020 -0.00036 2.85256 D77 3.12951 -0.00000 0.00002 -0.00014 -0.00012 3.12940 D78 -0.03121 0.00000 -0.00003 -0.00005 -0.00007 -0.03128 D79 -0.01055 -0.00000 -0.00005 0.00001 -0.00005 -0.01060 D80 3.11191 0.00000 -0.00010 0.00010 0.00000 3.11191 D81 -3.13267 0.00000 -0.00001 0.00014 0.00013 -3.13254 D82 0.00077 0.00001 0.00003 0.00013 0.00016 0.00094 D83 0.00741 0.00000 0.00006 -0.00001 0.00006 0.00747 D84 3.14086 0.00000 0.00011 -0.00001 0.00009 3.14095 D85 0.00629 0.00000 0.00005 -0.00000 0.00004 0.00633 D86 3.13838 0.00000 -0.00004 0.00006 0.00002 3.13840 D87 -3.11641 -0.00000 0.00009 -0.00010 -0.00001 -3.11642 D88 0.01569 -0.00000 0.00001 -0.00004 -0.00003 0.01566 D89 3.13950 -0.00001 -0.00015 0.00007 -0.00008 3.13942 D90 0.00123 -0.00000 -0.00005 0.00000 -0.00005 0.00118 D91 0.00736 -0.00001 -0.00006 0.00001 -0.00005 0.00731 D92 -3.13091 -0.00000 0.00004 -0.00006 -0.00002 -3.13094 D93 3.14060 0.00001 0.00016 -0.00007 0.00009 3.14069 D94 0.00242 0.00001 0.00006 0.00000 0.00006 0.00247 D95 -0.00431 0.00001 0.00006 -0.00000 0.00006 -0.00426 D96 3.14068 0.00000 -0.00005 0.00007 0.00003 3.14071 D97 -0.00007 -0.00000 -0.00007 0.00000 -0.00006 -0.00014 D98 -3.13347 -0.00001 -0.00011 0.00001 -0.00010 -3.13357 D99 3.13810 -0.00000 0.00004 -0.00007 -0.00003 3.13807 D100 0.00470 -0.00000 -0.00001 -0.00006 -0.00007 0.00463 D101 -3.12553 -0.00001 0.00009 -0.00032 -0.00023 -3.12576 D102 0.01462 -0.00001 -0.00002 -0.00037 -0.00038 0.01424 D103 -0.00049 0.00002 0.00010 0.00039 0.00049 0.00000 D104 3.13966 0.00002 -0.00001 0.00035 0.00034 3.14000 D105 -0.01344 0.00000 -0.00025 0.00064 0.00039 -0.01305 D106 3.12542 0.00001 -0.00005 0.00022 0.00017 3.12559 D107 -3.13806 -0.00003 -0.00026 -0.00009 -0.00035 -3.13841 D108 0.00080 -0.00002 -0.00005 -0.00052 -0.00057 0.00023 D109 3.14139 -0.00001 -0.00001 -0.00018 -0.00019 3.14120 D110 -0.00011 -0.00001 -0.00010 0.00002 -0.00008 -0.00019 D111 0.00125 -0.00000 0.00010 -0.00013 -0.00003 0.00122 D112 -3.14025 0.00000 0.00001 0.00007 0.00007 -3.14018 D113 -3.14106 -0.00001 -0.00005 -0.00013 -0.00018 -3.14124 D114 -0.00006 0.00000 -0.00006 0.00013 0.00007 0.00001 D115 0.00044 -0.00001 0.00005 -0.00033 -0.00028 0.00016 D116 3.14144 0.00000 0.00004 -0.00007 -0.00003 3.14141 D117 -0.00015 0.00001 -0.00000 0.00022 0.00021 0.00006 D118 -3.14101 0.00001 0.00004 0.00020 0.00024 -3.14078 D119 -3.14114 -0.00000 0.00001 -0.00005 -0.00004 -3.14118 D120 0.00118 0.00000 0.00005 -0.00007 -0.00002 0.00116 D121 3.13843 0.00001 0.00021 -0.00021 0.00000 3.13843 D122 -0.00048 0.00001 0.00001 0.00021 0.00022 -0.00026 D123 -0.00388 0.00001 0.00017 -0.00019 -0.00002 -0.00390 D124 3.14040 0.00000 -0.00003 0.00023 0.00020 3.14059 Item Value Threshold Converged? Maximum Force 0.000402 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.021845 0.000006 NO RMS Displacement 0.004141 0.000004 NO Predicted change in Energy=-2.544755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.968985 6.689711 2 9 0 -2.003323 10.812329 2.801228 3 9 0 2.378118 9.373209 -0.043693 4 8 0 1.081431 8.427591 4.469723 5 7 0 1.114614 11.197205 5.094319 6 7 0 2.114018 10.925006 5.957599 7 7 0 2.707982 12.602902 4.563257 8 7 0 -0.488045 7.382456 6.490042 9 7 0 3.763968 4.218726 11.976525 10 6 0 3.043007 11.792722 5.599226 11 6 0 1.486263 12.194514 4.271816 12 6 0 -0.110318 10.432857 5.113162 13 6 0 -0.056073 9.193434 4.179875 14 6 0 -1.352081 8.340292 4.376157 15 6 0 -1.363074 7.116165 3.453527 16 6 0 -1.474363 7.891593 5.805603 17 6 0 -2.185025 7.271738 8.046432 18 6 0 -0.864202 7.031783 7.767855 19 6 0 2.980681 4.699182 11.264853 20 6 0 0.123876 6.440306 8.679681 21 6 0 -0.113762 6.367269 10.059618 22 6 0 0.816929 5.795081 10.910250 23 6 0 2.016030 5.288216 10.390352 24 6 0 2.268888 5.363420 9.014631 25 6 0 1.328606 5.934906 8.172382 26 6 0 0.063875 9.648613 2.730779 27 6 0 1.180248 9.295651 1.972392 28 6 0 1.292279 9.728676 0.660400 29 6 0 0.325566 10.513498 0.052190 30 6 0 -0.792894 10.872898 0.796629 31 6 0 -0.902864 10.439492 2.107353 32 1 0 3.995124 11.845896 6.110017 33 1 0 0.843264 12.587918 3.496721 34 1 0 0.910175 7.991545 5.326726 35 1 0 -2.211877 8.973597 4.139919 36 1 0 -2.735683 7.060673 8.951896 37 1 0 -1.027007 6.776749 10.478922 38 1 0 0.626347 5.745356 11.976863 39 1 0 3.197399 4.971689 8.613259 40 1 0 1.519290 5.987270 7.106318 41 1 0 1.955719 8.684234 2.416634 42 1 0 0.447872 10.833431 -0.976417 43 1 0 -1.581828 11.484793 0.373337 44 1 0 -0.938632 11.086033 4.833238 45 1 0 -0.255773 10.107842 6.144942 46 1 0 -0.479132 6.500220 3.634294 47 1 0 -2.254828 6.510550 3.634241 48 1 0 -1.364656 7.424501 2.405183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912297 0.000000 3 F 8.710033 5.418641 0.000000 4 O 4.638557 4.241056 4.790251 0.000000 5 N 5.441865 3.889464 5.596657 2.839363 0.000000 6 N 5.922451 5.189207 6.204299 3.084979 1.348389 7 N 7.627794 5.339222 5.635930 4.481923 2.190167 8 N 2.553743 5.259985 7.407272 2.763558 4.366791 9 N 9.343469 12.685556 13.151992 9.014579 10.152980 10 C 7.205006 5.852812 6.175649 4.055571 2.080449 11 C 6.596922 4.031163 5.232473 3.793780 1.345088 12 C 4.087562 3.012060 5.823085 2.419788 1.443967 13 C 4.032771 2.883274 4.878127 1.401587 2.494356 14 C 2.844904 3.002580 5.875064 2.436875 3.842173 15 C 3.710514 3.807498 5.596545 2.954336 5.048369 16 C 1.735248 4.223359 7.158984 2.933250 4.258614 17 C 1.713466 6.330953 9.523055 4.979817 5.917083 18 C 2.540894 6.344880 8.775830 4.075714 5.330501 19 C 8.184159 11.569088 12.251237 7.980099 9.153250 20 C 3.980076 7.628615 9.475272 4.752890 6.038582 21 C 4.696180 8.718557 10.831530 6.076212 7.035011 22 C 6.070048 9.943985 11.628807 6.962791 7.943337 23 C 6.759939 10.211064 11.211046 6.766314 7.986029 24 C 6.292289 9.303159 9.906743 5.608511 7.122797 25 C 4.977451 7.983752 8.968126 4.470376 6.100168 26 C 5.260354 2.373290 3.623432 2.355895 3.014716 27 C 6.418743 3.622486 2.346381 2.645743 3.656042 28 C 7.587995 4.076572 1.342069 4.030907 4.674161 29 C 7.833407 3.615278 2.349984 4.943373 5.149089 30 C 6.919630 2.342483 3.607011 4.794188 4.713163 31 C 5.599627 1.353322 4.065563 3.683200 3.683248 32 H 7.988529 6.928038 6.826201 4.781734 3.122464 33 H 6.785006 3.426294 5.022416 4.279226 2.135424 34 H 4.108405 4.777388 5.736310 0.976688 3.220569 35 H 2.842290 2.283971 6.223371 3.354515 4.113497 36 H 2.448535 7.241684 10.602802 6.043898 6.842264 37 H 4.420097 8.728464 11.360541 6.578850 7.288410 38 H 6.767554 10.806557 12.677689 7.984901 8.793775 39 H 7.117935 9.743731 9.746149 5.795643 7.448354 40 H 4.920771 7.363681 7.957690 3.619189 5.599583 41 H 6.556602 4.511176 2.589656 2.246200 3.767291 42 H 8.867107 4.503266 2.593853 5.987478 6.118065 43 H 7.360163 2.554314 4.507092 5.763663 5.444372 44 H 4.155794 2.310313 6.141584 3.358588 2.072761 45 H 3.494857 3.838053 6.765816 2.723549 2.041686 46 H 4.204142 4.648811 5.472251 2.616879 5.170432 47 H 3.459475 4.388902 6.571621 3.937474 5.953965 48 H 4.606115 3.470177 4.878813 3.354379 5.254667 6 7 8 9 10 6 N 0.000000 7 N 2.261043 0.000000 8 N 4.427628 6.417175 0.000000 9 N 9.161005 11.241266 7.628256 0.000000 10 C 1.320750 1.357153 5.719468 9.927494 0.000000 11 C 2.201724 1.320726 5.654584 11.320940 2.084923 12 C 2.429600 3.599209 3.368000 10.036497 3.468277 13 C 3.296656 4.405843 2.967004 10.006408 4.286624 14 C 4.603863 5.889734 2.476392 10.046236 5.721186 15 C 5.733046 6.921653 3.171279 10.359691 6.774050 16 C 4.701189 6.421204 1.304033 8.888776 5.972271 17 C 6.015926 8.030898 2.305287 7.756096 7.332150 18 C 5.225324 7.353048 1.377415 6.859020 6.529607 19 C 8.226721 10.366028 6.483119 1.162262 9.078630 20 C 5.610966 7.848576 2.461019 5.390256 6.830731 21 C 6.523997 8.778117 3.729955 4.829861 7.700378 22 C 7.247573 9.497727 4.874520 3.508116 8.314691 23 C 7.171632 9.377551 5.086123 2.591340 8.143596 24 C 6.348281 8.509855 4.248616 3.509758 7.321214 25 C 5.515726 7.706532 2.868081 4.831953 6.623768 26 C 4.030463 4.367734 4.424041 11.342759 4.658370 27 C 4.405519 4.470398 5.181957 11.512318 4.781125 28 C 5.492429 5.049523 6.531388 12.826670 5.631814 29 C 6.183992 5.512825 7.204952 13.915334 6.307971 30 C 5.923552 5.425545 6.685138 13.785249 6.214914 31 C 4.915455 4.873399 5.359618 12.564944 5.440065 32 H 2.099959 2.149944 6.337627 9.625127 1.081787 33 H 3.230481 2.148231 6.150544 12.267068 3.145112 34 H 3.233023 5.007955 1.918153 8.160767 4.367170 35 H 5.081863 6.128302 3.320604 10.942208 6.139287 36 H 6.886108 8.922440 3.349052 7.711713 8.186937 37 H 6.893217 9.104356 4.070445 5.633803 8.095457 38 H 8.079201 10.311193 5.833282 3.489307 9.115105 39 H 6.608195 8.653176 4.889003 3.492780 7.458869 40 H 5.104361 7.186567 2.521058 5.646702 6.188402 41 H 4.193394 4.530988 4.925369 10.705234 4.579714 42 H 7.131970 6.239159 8.278477 14.917423 7.134006 43 H 6.719868 6.099842 7.445779 14.697185 6.985258 44 H 3.257113 3.958733 4.082219 10.968177 4.115773 45 H 2.513716 4.184602 2.756949 9.211263 3.744139 46 H 5.630356 6.947186 2.988933 9.633376 6.654096 47 H 6.631156 7.912604 3.469488 10.539073 7.734957 48 H 6.080655 6.932496 4.178072 11.322118 6.979309 11 12 13 14 15 11 C 0.000000 12 C 2.521977 0.000000 13 C 3.375460 1.552462 0.000000 14 C 4.787705 2.542437 1.563975 0.000000 15 C 5.880302 3.914618 2.559469 1.532923 0.000000 16 C 5.443614 2.966162 2.519787 1.503196 2.479100 17 C 7.208315 4.785515 4.814106 3.912355 4.668466 18 C 6.663390 4.379845 4.266077 3.667947 4.343894 19 C 10.359336 8.959498 8.922841 8.915416 9.258878 20 C 7.375384 5.358673 5.278291 4.930387 5.475444 21 C 8.367528 6.402847 6.523950 6.142311 6.764767 22 C 9.244974 7.481643 7.590052 7.340100 7.880380 23 C 9.241974 7.670556 7.623278 7.538560 7.929646 24 C 8.352882 6.825048 6.591610 6.594591 6.869435 25 C 7.377124 5.626801 5.336240 5.232904 5.559505 26 C 3.298423 2.514186 1.523632 2.534542 2.995303 27 C 3.712735 3.580955 2.532177 3.619875 3.662296 28 C 4.377249 4.721254 3.806736 4.767295 4.655929 29 C 4.688099 5.080348 4.350402 5.121915 5.095339 30 C 4.360981 4.392266 3.848358 4.420385 4.636514 31 C 3.670549 3.108547 2.562238 3.123445 3.615035 32 H 3.129681 4.454779 5.212792 6.624812 7.624801 33 H 1.081196 2.857707 3.577433 4.861613 5.899990 34 H 4.371460 2.654623 1.921833 2.478510 3.072918 35 H 4.905909 2.737370 2.167352 1.093679 2.154450 36 H 8.129225 5.744567 5.873770 4.948653 5.667380 37 H 8.613760 6.557349 6.816236 6.308255 7.041613 38 H 10.084585 8.344204 8.552659 8.271554 8.859129 39 H 8.599147 7.281211 6.932757 7.070947 7.212457 40 H 6.823883 5.137270 4.617936 4.608174 4.788038 41 H 3.998019 3.820662 2.723162 3.859996 3.814233 42 H 5.520394 6.128214 5.434233 6.172975 6.059868 43 H 5.011489 5.073249 4.697657 5.095414 5.349798 44 H 2.724709 1.091375 2.188087 2.814065 4.224170 45 H 3.301135 1.091495 2.176582 2.730334 4.173722 46 H 6.057573 4.217667 2.780295 2.167549 1.092437 47 H 6.834450 4.708569 3.511425 2.171024 1.093001 48 H 5.862174 4.237537 2.826844 2.173377 1.092748 16 17 18 19 20 16 C 0.000000 17 C 2.431167 0.000000 18 C 2.227555 1.371042 0.000000 19 C 7.735782 6.607631 5.696766 0.000000 20 C 3.594569 2.534425 1.468867 4.227997 0.000000 21 C 4.719263 3.026733 2.501383 3.716272 1.402153 22 C 5.975182 4.403827 3.772304 2.451236 2.423236 23 C 6.323001 5.203574 4.267699 1.429078 2.798920 24 C 5.540889 4.941298 3.762199 2.451808 2.423417 25 C 4.157752 3.761460 2.484992 3.717492 1.401483 26 C 3.861067 6.242055 5.751631 10.287616 6.759162 27 C 4.869481 7.232928 6.549219 10.522306 7.365911 28 C 6.123912 8.525353 7.901870 11.857526 8.745708 29 C 6.573880 8.984430 8.548063 12.906577 9.542808 30 C 5.868765 8.213771 7.959726 12.725500 9.090152 31 C 4.527190 6.852099 6.607213 11.484463 7.761648 32 H 6.756069 7.928863 7.038264 8.870003 7.128123 33 H 5.723443 7.624446 7.213090 11.275840 8.073025 34 H 2.434201 4.182724 3.166807 7.098450 3.777157 35 H 2.118765 4.261208 4.329987 9.797855 5.699364 36 H 3.490060 1.080573 2.214775 6.603274 2.938714 37 H 4.825237 2.739165 2.727899 4.582088 2.162174 38 H 6.863219 5.067736 4.646761 2.672887 3.406882 39 H 6.183376 5.880647 4.631987 2.674356 3.407021 40 H 3.778924 4.031826 2.685084 4.592194 2.151253 41 H 4.886599 7.129903 6.270416 9.758184 6.900479 42 H 7.638402 10.051348 9.624778 13.924540 10.613423 43 H 6.513997 8.774399 8.661593 13.619330 9.866693 44 H 3.381856 5.140716 5.005443 9.875148 6.124282 45 H 2.551836 3.921882 3.530747 8.120451 4.474356 46 H 2.764234 4.792940 4.185352 8.569684 5.081648 47 H 2.689093 4.477914 4.392299 9.429626 5.578498 48 H 3.434103 5.702634 5.400271 10.237337 6.523319 21 22 23 24 25 21 C 0.000000 22 C 1.384615 0.000000 23 C 2.410343 1.401801 0.000000 24 C 2.788680 2.426496 1.400786 0.000000 25 C 2.414337 2.788778 2.410426 1.385681 0.000000 26 C 8.031853 9.073066 9.027349 7.919076 6.708368 27 C 8.697880 9.605795 9.360562 8.138840 7.053828 28 C 10.080739 10.989019 10.719770 9.476413 8.415692 29 C 10.841257 11.849150 11.706359 10.517849 9.375879 30 C 10.323027 11.430708 11.450688 10.356854 9.126131 31 C 8.969070 10.100457 10.181535 9.139858 7.877520 32 H 7.905545 8.351977 8.077205 7.310210 6.804665 33 H 9.093074 10.055035 10.108569 9.201799 8.146160 34 H 5.107542 6.000740 5.845614 4.727979 3.535902 35 H 6.799844 8.069325 8.397925 7.541449 6.166800 36 H 2.929561 4.249462 5.271578 5.284916 4.288757 37 H 1.085129 2.133030 3.388753 3.873574 3.402607 38 H 2.147176 1.084647 2.158058 3.408612 3.873393 39 H 3.873421 3.408926 2.157286 1.084752 2.148151 40 H 3.396062 3.873001 3.394157 2.143068 1.084248 41 H 8.250229 9.043536 8.666992 7.393202 6.409423 42 H 11.918729 12.915650 12.744095 11.535083 10.414977 43 H 11.052978 12.212837 12.315955 11.268150 10.004848 44 H 7.089584 8.246589 8.557232 7.779494 6.544032 45 H 5.416341 6.516038 6.812737 6.092501 4.902465 46 H 6.437078 7.424051 7.303363 6.147516 4.917493 47 H 6.774229 7.930189 8.085751 7.122395 5.810945 48 H 7.827698 8.930312 8.930603 7.818919 6.537058 26 27 28 29 30 26 C 0.000000 27 C 1.394999 0.000000 28 C 2.408704 1.386140 0.000000 29 C 2.826897 2.429158 1.385785 0.000000 30 C 2.444149 2.786291 2.382383 1.390795 0.000000 31 C 1.395971 2.380324 2.723524 2.395456 1.384894 32 H 5.630455 5.616691 6.440987 7.206817 7.218306 33 H 3.135862 3.643646 4.052356 4.054137 3.592883 34 H 3.193907 3.609043 4.993819 5.875606 5.632444 35 H 2.760502 4.038367 4.995629 5.051677 4.098591 36 H 7.296386 8.309220 9.596438 10.024870 9.209553 37 H 8.334947 9.142095 10.511723 11.158382 10.515705 38 H 10.051958 10.630186 12.015517 12.846147 12.381582 39 H 8.142246 8.177204 9.460781 10.594856 10.575747 40 H 5.888040 6.116988 7.456508 8.465958 8.308294 41 H 2.146576 1.082838 2.148341 3.405026 3.869049 42 H 3.910824 3.405380 2.147714 1.084134 2.164428 43 H 3.411368 3.870192 3.380362 2.164417 1.084439 44 H 2.737066 3.984917 4.922597 4.978395 4.044859 45 H 3.459707 4.486868 5.711429 6.133852 5.429389 46 H 3.320177 3.651013 4.733378 5.439247 5.222174 47 H 4.005005 4.724223 5.637555 5.959288 5.405495 48 H 2.663342 3.188268 3.925913 4.235013 3.847831 31 32 33 34 35 31 C 0.000000 32 H 6.479937 0.000000 33 H 3.097587 4.161025 0.000000 34 H 4.432146 4.998648 4.947731 0.000000 35 H 2.827311 7.117461 4.776077 3.481400 0.000000 36 H 7.850058 8.733751 8.550920 5.225003 5.204688 37 H 9.138614 8.366922 9.274628 5.636801 6.812710 38 H 11.035427 9.109618 10.898648 7.024973 8.938387 39 H 9.435881 7.359165 9.472479 5.015199 8.079995 40 H 7.118902 6.437847 7.553460 2.748652 5.624881 41 H 3.368691 5.272225 4.200344 3.168851 4.519103 42 H 3.389588 7.989094 4.821154 6.929621 6.058889 43 H 2.135523 8.008888 4.105300 6.553544 4.570581 44 H 2.801740 5.152621 2.686464 3.638334 2.562076 45 H 4.102541 4.592623 3.791007 2.551005 3.022080 46 H 4.246052 7.397596 6.231190 2.649255 3.061970 47 H 4.426712 8.582382 6.822865 3.882666 2.514787 48 H 3.064658 7.874120 5.720773 3.745905 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.309111 0.000000 38 H 4.709961 2.457881 0.000000 39 H 6.299206 4.958281 4.303801 0.000000 40 H 4.760583 4.298995 4.957628 2.473525 0.000000 41 H 8.207000 8.805432 10.089708 7.329592 5.427451 42 H 11.087837 12.241598 13.917896 11.570730 9.484926 43 H 9.720900 11.162274 13.132365 11.539405 9.228908 44 H 6.032931 7.102921 9.055572 8.293402 6.099645 45 H 4.828476 5.520359 7.336262 6.663112 4.588487 46 H 5.803708 6.872086 8.449282 6.375216 4.038782 47 H 5.367618 6.959028 8.859235 7.542248 5.154911 48 H 6.698622 8.106716 9.919712 8.085100 5.699425 41 42 43 44 45 41 H 0.000000 42 H 4.290157 0.000000 43 H 4.953023 2.523052 0.000000 44 H 4.470557 5.978151 4.523653 0.000000 45 H 4.562634 7.192728 6.079954 1.773054 0.000000 46 H 3.490144 6.394897 6.057702 4.762173 4.400929 47 H 4.892460 6.873867 5.985776 4.909686 4.820824 48 H 3.551330 5.132376 4.545497 4.414042 4.734526 46 47 48 46 H 0.000000 47 H 1.775726 0.000000 48 H 1.774588 1.771523 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305809 0.0724499 0.0656075 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9497320767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.001048 -0.000671 0.000818 Rot= 1.000000 0.000017 -0.000002 -0.000032 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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 3.66D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3611 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3614 3362. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74764243 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000076222 -0.000040862 -0.000012264 2 9 0.000016817 -0.000009040 0.000002483 3 9 0.000021942 -0.000008275 -0.000006174 4 8 -0.000003332 -0.000067751 0.000127627 5 7 0.000068176 0.000074016 -0.000012799 6 7 -0.000004291 -0.000054532 0.000071519 7 7 0.000001628 0.000058016 -0.000038586 8 7 -0.000031392 -0.000020532 -0.000051672 9 7 0.000039815 0.000010476 0.000027235 10 6 -0.000096874 -0.000042322 -0.000038372 11 6 0.000040832 -0.000006167 -0.000009826 12 6 -0.000012911 -0.000035066 0.000012575 13 6 -0.000016953 0.000024345 -0.000012041 14 6 -0.000074182 0.000033185 0.000004002 15 6 0.000029670 0.000009425 -0.000008118 16 6 0.000148512 0.000038148 0.000013470 17 6 0.000013101 0.000056391 0.000015836 18 6 -0.000018614 -0.000021381 -0.000013487 19 6 -0.000071534 -0.000027401 -0.000052320 20 6 -0.000033730 0.000002149 0.000015610 21 6 -0.000011209 -0.000002676 0.000020670 22 6 -0.000012425 0.000005444 0.000029382 23 6 0.000018848 0.000016539 0.000009862 24 6 0.000027073 -0.000003598 -0.000023220 25 6 0.000054978 -0.000021107 -0.000010171 26 6 -0.000011314 0.000016718 0.000022363 27 6 0.000000006 0.000006092 -0.000008741 28 6 -0.000002843 -0.000002146 0.000022371 29 6 -0.000031197 0.000013044 0.000003638 30 6 0.000010218 0.000004558 -0.000025276 31 6 0.000009131 -0.000017383 0.000026550 32 1 -0.000008743 -0.000003584 -0.000002009 33 1 0.000003860 0.000008210 0.000013264 34 1 0.000026841 0.000035411 -0.000098427 35 1 -0.000014833 -0.000037730 0.000002530 36 1 0.000009374 0.000009697 0.000007494 37 1 0.000005583 -0.000008479 0.000003808 38 1 -0.000010089 0.000004525 -0.000002189 39 1 0.000000160 -0.000000327 -0.000008071 40 1 -0.000003793 0.000002778 0.000003272 41 1 0.000006163 -0.000004285 -0.000010566 42 1 -0.000001100 0.000002555 -0.000003550 43 1 0.000001213 0.000000709 0.000002819 44 1 0.000005249 -0.000007585 0.000008130 45 1 -0.000004772 0.000004201 -0.000014420 46 1 -0.000007812 -0.000006648 -0.000001134 47 1 0.000001871 0.000010811 0.000001307 48 1 -0.000000897 0.000001431 -0.000004385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148512 RMS 0.000032171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106812 RMS 0.000018794 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= -2.39D-06 DEPred=-2.54D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.7838D-01 3.7857D-02 Trust test= 9.38D-01 RLast= 1.26D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00297 0.00333 0.00746 0.00922 Eigenvalues --- 0.00944 0.01166 0.01280 0.01565 0.01627 Eigenvalues --- 0.01801 0.01867 0.02040 0.02070 0.02078 Eigenvalues --- 0.02140 0.02148 0.02168 0.02183 0.02183 Eigenvalues --- 0.02190 0.02208 0.02213 0.02219 0.02236 Eigenvalues --- 0.02240 0.02248 0.02254 0.02265 0.02269 Eigenvalues --- 0.02361 0.02465 0.02499 0.02529 0.03047 Eigenvalues --- 0.03738 0.04498 0.04819 0.05020 0.05404 Eigenvalues --- 0.05593 0.05619 0.05795 0.05928 0.06220 Eigenvalues --- 0.06941 0.08152 0.08401 0.09604 0.12723 Eigenvalues --- 0.15266 0.15743 0.15957 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16020 0.16123 0.16650 0.18187 Eigenvalues --- 0.18899 0.19611 0.20915 0.22021 0.22057 Eigenvalues --- 0.22404 0.22884 0.23218 0.23402 0.23642 Eigenvalues --- 0.23954 0.24122 0.24621 0.24955 0.24985 Eigenvalues --- 0.25004 0.25031 0.25126 0.25646 0.25878 Eigenvalues --- 0.27272 0.27550 0.29192 0.30007 0.30279 Eigenvalues --- 0.31023 0.32844 0.33554 0.34359 0.34456 Eigenvalues --- 0.34521 0.34590 0.34630 0.34797 0.35328 Eigenvalues --- 0.35418 0.35428 0.35454 0.35483 0.35493 Eigenvalues --- 0.35663 0.35819 0.35869 0.35941 0.36161 Eigenvalues --- 0.39019 0.39174 0.40951 0.41731 0.42449 Eigenvalues --- 0.42967 0.43121 0.45507 0.45749 0.46688 Eigenvalues --- 0.46737 0.46906 0.47017 0.47536 0.47744 Eigenvalues --- 0.47947 0.48138 0.48739 0.51021 0.52322 Eigenvalues --- 0.52773 0.54229 0.54562 0.57046 0.59508 Eigenvalues --- 0.63482 0.63983 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.12186345D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06515 -0.00973 0.53374 -0.31186 -0.22764 RFO-DIIS coefs: -0.02315 0.03042 -0.03895 -0.01108 -0.00691 Iteration 1 RMS(Cart)= 0.00115178 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27914 0.00005 -0.00004 0.00018 0.00013 3.27928 R2 3.23798 0.00001 -0.00002 0.00003 0.00001 3.23799 R3 2.55741 -0.00002 0.00004 -0.00003 0.00001 2.55742 R4 2.53614 0.00002 -0.00008 0.00004 -0.00004 2.53610 R5 2.64861 0.00004 0.00001 0.00000 0.00001 2.64863 R6 1.84567 -0.00011 0.00001 -0.00022 -0.00021 1.84546 R7 2.54809 -0.00003 -0.00004 -0.00003 -0.00007 2.54802 R8 2.54185 0.00002 0.00008 0.00002 0.00011 2.54195 R9 2.72870 0.00002 -0.00001 0.00006 0.00005 2.72875 R10 2.49586 -0.00002 0.00001 -0.00004 -0.00003 2.49583 R11 2.56465 0.00003 0.00001 0.00005 0.00006 2.56470 R12 2.49581 -0.00005 -0.00004 -0.00006 -0.00010 2.49570 R13 2.46426 -0.00004 0.00004 -0.00006 -0.00002 2.46424 R14 2.60294 0.00002 -0.00005 0.00007 0.00002 2.60296 R15 2.19636 0.00004 0.00001 0.00003 0.00003 2.19639 R16 2.04428 -0.00001 -0.00000 -0.00002 -0.00002 2.04426 R17 2.04317 -0.00001 -0.00001 -0.00003 -0.00003 2.04313 R18 2.93373 -0.00001 0.00011 -0.00005 0.00006 2.93379 R19 2.06240 -0.00001 -0.00002 -0.00003 -0.00005 2.06235 R20 2.06263 -0.00001 0.00000 -0.00006 -0.00005 2.06257 R21 2.95548 -0.00000 0.00020 -0.00008 0.00012 2.95561 R22 2.87925 -0.00002 0.00018 -0.00013 0.00005 2.87930 R23 2.89680 -0.00000 0.00002 -0.00003 -0.00001 2.89679 R24 2.84063 -0.00003 -0.00005 0.00001 -0.00004 2.84059 R25 2.06675 -0.00001 -0.00003 -0.00003 -0.00006 2.06669 R26 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R27 2.06547 -0.00001 -0.00002 -0.00003 -0.00005 2.06542 R28 2.06500 0.00000 -0.00001 0.00003 0.00003 2.06502 R29 2.59089 0.00000 0.00003 -0.00002 0.00002 2.59091 R30 2.04199 -0.00000 0.00000 0.00001 0.00001 2.04200 R31 2.77576 0.00002 0.00000 0.00005 0.00005 2.77581 R32 2.70057 -0.00003 -0.00003 -0.00008 -0.00011 2.70046 R33 2.64969 0.00002 0.00003 0.00007 0.00010 2.64978 R34 2.64842 0.00005 0.00003 0.00014 0.00017 2.64859 R35 2.61654 -0.00001 -0.00002 -0.00004 -0.00006 2.61648 R36 2.05060 -0.00001 -0.00001 -0.00001 -0.00002 2.05058 R37 2.64902 0.00003 0.00004 0.00009 0.00013 2.64915 R38 2.04969 -0.00000 0.00001 0.00001 0.00001 2.04970 R39 2.64710 0.00002 0.00001 0.00006 0.00007 2.64718 R40 2.61856 -0.00001 -0.00001 -0.00005 -0.00006 2.61850 R41 2.04988 0.00000 0.00001 0.00002 0.00003 2.04991 R42 2.04893 -0.00000 -0.00001 -0.00001 -0.00001 2.04892 R43 2.63617 0.00001 0.00001 0.00002 0.00003 2.63620 R44 2.63800 -0.00004 0.00002 -0.00008 -0.00006 2.63795 R45 2.61942 -0.00000 0.00003 -0.00000 0.00003 2.61945 R46 2.04627 0.00000 -0.00000 0.00001 0.00001 2.04628 R47 2.61875 0.00002 0.00001 0.00006 0.00007 2.61883 R48 2.62822 -0.00002 -0.00002 -0.00003 -0.00005 2.62817 R49 2.04872 0.00000 0.00001 0.00001 0.00002 2.04874 R50 2.61707 0.00001 -0.00001 0.00002 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0.00062 -1.10311 D62 0.98804 0.00000 -0.00004 0.00062 0.00057 0.98861 D63 2.36595 0.00001 -0.00127 -0.00019 -0.00146 2.36449 D64 -0.80310 -0.00000 -0.00093 -0.00031 -0.00124 -0.80434 D65 -1.76847 -0.00001 -0.00124 -0.00054 -0.00179 -1.77026 D66 1.34566 -0.00001 -0.00090 -0.00067 -0.00157 1.34409 D67 0.30546 -0.00001 -0.00125 -0.00049 -0.00174 0.30372 D68 -2.86359 -0.00001 -0.00090 -0.00062 -0.00152 -2.86511 D69 -0.01347 0.00003 -0.00004 0.00095 0.00091 -0.01256 D70 -3.13931 0.00002 -0.00002 0.00058 0.00056 -3.13875 D71 3.10327 0.00001 -0.00006 0.00036 0.00030 3.10357 D72 -0.02256 -0.00000 -0.00004 -0.00001 -0.00005 -0.02261 D73 2.87074 0.00000 0.00039 0.00047 0.00085 2.87160 D74 -0.27247 0.00001 0.00037 0.00055 0.00092 -0.27154 D75 -0.28741 0.00001 0.00037 0.00086 0.00123 -0.28618 D76 2.85256 0.00002 0.00035 0.00094 0.00130 2.85386 D77 3.12940 0.00000 -0.00002 0.00004 0.00002 3.12941 D78 -0.03128 0.00000 0.00002 0.00011 0.00013 -0.03115 D79 -0.01060 -0.00000 -0.00001 -0.00004 -0.00005 -0.01065 D80 3.11191 0.00000 0.00003 0.00003 0.00006 3.11198 D81 -3.13254 -0.00000 0.00001 -0.00005 -0.00003 -3.13258 D82 0.00094 -0.00000 0.00001 -0.00002 -0.00001 0.00093 D83 0.00747 0.00000 -0.00000 0.00003 0.00003 0.00750 D84 3.14095 0.00000 -0.00000 0.00006 0.00006 3.14101 D85 0.00633 -0.00000 0.00002 -0.00001 0.00001 0.00634 D86 3.13840 0.00000 0.00003 0.00005 0.00008 3.13848 D87 -3.11642 -0.00000 -0.00002 -0.00008 -0.00010 -3.11652 D88 0.01566 -0.00000 -0.00001 -0.00002 -0.00003 0.01562 D89 3.13942 0.00000 -0.00001 0.00010 0.00009 3.13951 D90 0.00118 0.00000 -0.00002 0.00006 0.00004 0.00122 D91 0.00731 0.00000 -0.00002 0.00004 0.00002 0.00733 D92 -3.13094 0.00000 -0.00003 0.00001 -0.00003 -3.13096 D93 3.14069 -0.00000 0.00000 -0.00011 -0.00010 3.14059 D94 0.00247 -0.00000 -0.00001 -0.00004 -0.00005 0.00243 D95 -0.00426 -0.00000 0.00001 -0.00007 -0.00005 -0.00431 D96 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D97 -0.00014 0.00000 -0.00000 0.00002 0.00002 -0.00012 D98 -3.13357 -0.00000 0.00000 -0.00001 -0.00001 -3.13358 D99 3.13807 -0.00000 0.00001 -0.00005 -0.00004 3.13803 D100 0.00463 -0.00000 0.00001 -0.00008 -0.00006 0.00457 D101 -3.12576 -0.00000 -0.00004 -0.00014 -0.00019 -3.12595 D102 0.01424 0.00000 -0.00004 -0.00008 -0.00012 0.01412 D103 0.00000 0.00000 0.00005 0.00013 0.00017 0.00017 D104 3.14000 0.00000 0.00005 0.00019 0.00024 3.14024 D105 -0.01305 0.00000 0.00010 0.00023 0.00032 -0.01273 D106 3.12559 0.00000 0.00002 0.00013 0.00015 3.12574 D107 -3.13841 -0.00000 0.00000 -0.00005 -0.00005 -3.13846 D108 0.00023 0.00000 -0.00008 -0.00014 -0.00022 0.00001 D109 3.14120 0.00000 0.00001 -0.00003 -0.00002 3.14118 D110 -0.00019 -0.00000 -0.00000 -0.00004 -0.00004 -0.00023 D111 0.00122 -0.00000 0.00001 -0.00010 -0.00009 0.00113 D112 -3.14018 -0.00000 -0.00000 -0.00011 -0.00011 -3.14029 D113 -3.14124 0.00000 -0.00003 -0.00005 -0.00008 -3.14131 D114 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 D115 0.00016 0.00000 -0.00002 -0.00004 -0.00006 0.00010 D116 3.14141 0.00000 -0.00001 0.00002 0.00001 3.14142 D117 0.00006 -0.00000 -0.00001 0.00002 0.00002 0.00008 D118 -3.14078 -0.00000 0.00000 0.00003 0.00004 -3.14074 D119 -3.14118 -0.00000 -0.00001 -0.00004 -0.00005 -3.14123 D120 0.00116 -0.00000 -0.00000 -0.00003 -0.00003 0.00113 D121 3.13843 0.00000 -0.00002 -0.00002 -0.00004 3.13839 D122 -0.00026 0.00000 0.00006 0.00007 0.00013 -0.00013 D123 -0.00390 0.00000 -0.00003 -0.00003 -0.00006 -0.00396 D124 3.14059 0.00000 0.00004 0.00006 0.00011 3.14070 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008859 0.000006 NO RMS Displacement 0.001152 0.000004 NO Predicted change in Energy=-3.505492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964997 7.970653 6.689951 2 9 0 -2.003747 10.811148 2.800979 3 9 0 2.378379 9.373987 -0.043816 4 8 0 1.081418 8.427465 4.469801 5 7 0 1.114193 11.196945 5.094826 6 7 0 2.113316 10.923887 5.958103 7 7 0 2.707577 12.603198 4.565284 8 7 0 -0.488136 7.381592 6.489395 9 7 0 3.763959 4.218537 11.975928 10 6 0 3.042291 11.791930 5.600540 11 6 0 1.485954 12.195091 4.273298 12 6 0 -0.110798 10.432628 5.112990 13 6 0 -0.056110 9.193188 4.179699 14 6 0 -1.352052 8.339755 4.375671 15 6 0 -1.362155 7.115526 3.453177 16 6 0 -1.474249 7.891460 5.805229 17 6 0 -2.184226 7.274668 8.047146 18 6 0 -0.863964 7.032531 7.767760 19 6 0 2.980423 4.698496 11.264167 20 6 0 0.124000 6.440683 8.679515 21 6 0 -0.113287 6.368241 10.059597 22 6 0 0.817296 5.795731 10.910080 23 6 0 2.015947 5.287952 10.389850 24 6 0 2.268532 5.362582 9.014008 25 6 0 1.328337 5.934386 8.171929 26 6 0 0.063979 9.648510 2.730632 27 6 0 1.180506 9.295974 1.972245 28 6 0 1.292396 9.729023 0.660233 29 6 0 0.325311 10.513444 0.052009 30 6 0 -0.793331 10.872314 0.796381 31 6 0 -0.903117 10.438812 2.107094 32 1 0 3.994311 11.844569 6.111539 33 1 0 0.843036 12.589247 3.498542 34 1 0 0.910120 7.991198 5.326555 35 1 0 -2.212147 8.972484 4.139132 36 1 0 -2.734437 7.065361 8.953296 37 1 0 -1.026156 6.778317 10.479110 38 1 0 0.626937 5.746418 11.976760 39 1 0 3.196669 4.970149 8.612414 40 1 0 1.518709 5.986361 7.105798 41 1 0 1.956192 8.684807 2.416469 42 1 0 0.447506 10.833407 -0.976612 43 1 0 -1.582551 11.483833 0.373083 44 1 0 -0.939037 11.085725 4.832757 45 1 0 -0.256864 10.107511 6.144623 46 1 0 -0.478260 6.499716 3.634630 47 1 0 -2.253936 6.509851 3.633396 48 1 0 -1.363096 7.423713 2.404773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910857 0.000000 3 F 8.710031 5.418609 0.000000 4 O 4.638019 4.240891 4.790694 0.000000 5 N 5.439961 3.890003 5.597051 2.839323 0.000000 6 N 5.920005 5.189446 6.204472 3.084150 1.348353 7 N 7.625798 5.340486 5.637373 4.482216 2.190168 8 N 2.553832 5.259595 7.407388 2.763351 4.366829 9 N 9.343382 12.684977 13.151910 9.014047 10.152290 10 C 7.202533 5.853372 6.176243 4.055024 2.080220 11 C 6.595230 4.032497 5.233787 3.794374 1.345143 12 C 4.085900 3.011965 5.823175 2.419866 1.443992 13 C 4.032069 2.883045 4.878268 1.401592 2.494415 14 C 2.844946 3.002023 5.875170 2.436869 3.842276 15 C 3.711744 3.807181 5.596535 2.953939 5.048296 16 C 1.735319 4.222614 7.159048 2.932934 4.258044 17 C 1.713469 6.329418 9.523034 4.979033 5.914391 18 C 2.540883 6.343971 8.775871 4.075154 5.329167 19 C 8.184038 11.568579 12.251251 7.979652 9.152782 20 C 3.980085 7.627939 9.475389 4.752435 6.037590 21 C 4.696221 8.717844 10.831522 6.075652 7.033637 22 C 6.070051 9.943350 11.628789 6.962254 7.942193 23 C 6.759877 10.210514 11.211085 6.765860 7.985402 24 C 6.292305 9.302740 9.906947 5.608258 7.122659 25 C 4.977485 7.983276 8.968384 4.470142 6.099914 26 C 5.259858 2.373218 3.623448 2.356022 3.014965 27 C 6.418599 3.622433 2.346378 2.646112 3.656310 28 C 7.587803 4.076561 1.342049 4.031299 4.674630 29 C 7.832892 3.615242 2.350028 4.943672 5.149710 30 C 6.918811 2.342491 3.607030 4.794371 4.713880 31 C 5.598727 1.353329 4.065523 3.683243 3.683863 32 H 7.985848 6.928526 6.826669 4.780885 3.122212 33 H 6.783629 3.428178 5.024289 4.280258 2.135452 34 H 4.108017 4.777162 5.736617 0.976575 3.220583 35 H 2.842028 2.283587 6.223439 3.354692 4.114136 36 H 2.448559 7.239878 10.602767 6.042996 6.838840 37 H 4.420237 8.727720 11.360472 6.578248 7.286691 38 H 6.767537 10.805875 12.677580 7.984297 8.792421 39 H 7.117936 9.743427 9.746471 5.795564 7.448699 40 H 4.920769 7.363269 7.958142 3.619212 5.599806 41 H 6.556735 4.511130 2.589635 2.246693 3.767413 42 H 8.866608 4.503258 2.593894 5.987806 6.118741 43 H 7.359104 2.554328 4.507130 5.763785 5.445144 44 H 4.154198 2.310221 6.141356 3.358619 2.072873 45 H 3.492497 3.837532 6.766043 2.723708 2.041748 46 H 4.205057 4.648713 5.472914 2.616548 5.170304 47 H 3.461514 4.388242 6.571416 3.937181 5.953899 48 H 4.607383 3.470177 4.878298 3.353730 5.254582 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 4.426926 6.417161 0.000000 9 N 9.159725 11.239935 7.628059 0.000000 10 C 1.320736 1.357183 5.718833 9.925858 0.000000 11 C 2.201842 1.320670 5.654900 11.320125 2.084776 12 C 2.429451 3.599249 3.368337 10.036363 3.468050 13 C 3.296127 4.406224 2.967023 10.006062 4.286296 14 C 4.603326 5.890118 2.476339 10.045990 5.720845 15 C 5.732117 6.921997 3.170697 10.358903 6.773408 16 C 4.699959 6.420718 1.304020 8.888572 5.971156 17 C 6.012468 8.027848 2.305372 7.756041 7.328575 18 C 5.223189 7.351469 1.377427 6.858929 6.527445 19 C 8.225672 10.365028 6.482928 1.162280 9.077296 20 C 5.609151 7.847188 2.461025 5.390137 6.828788 21 C 6.521804 8.776073 3.730112 4.829760 7.697874 22 C 7.245669 9.495852 4.874584 3.508047 8.312413 23 C 7.170330 9.376394 5.085991 2.591301 8.142027 24 C 6.347500 8.509432 4.248446 3.509717 7.320313 25 C 5.514738 7.706053 2.867909 4.831853 6.622726 26 C 4.030253 4.368608 4.424030 11.342396 4.658429 27 C 4.405372 4.471412 5.182071 11.512092 4.781272 28 C 5.492635 5.051044 6.531451 12.826497 5.632437 29 C 6.184446 5.514699 7.204869 13.915100 6.308938 30 C 5.924073 5.427426 6.684960 13.784917 6.215918 31 C 4.915734 4.874872 5.359418 12.564526 5.440710 32 H 2.099844 2.149909 6.336661 9.622914 1.081774 33 H 3.230553 2.148172 6.151170 12.266485 3.144969 34 H 3.232212 5.008086 1.918056 8.160363 4.366552 35 H 5.081954 6.129223 3.320676 10.942085 6.139552 36 H 6.881868 8.918397 3.349131 7.711671 8.182421 37 H 6.890684 9.101832 4.070777 5.633661 8.092528 38 H 8.077112 10.308951 5.833383 3.489316 9.112537 39 H 6.608027 8.653434 4.888768 3.492845 7.458680 40 H 5.103913 7.186805 2.520724 5.646638 6.188032 41 H 4.193011 4.531641 4.925631 10.705085 4.579534 42 H 7.132558 6.241209 8.278389 14.917227 7.135166 43 H 6.720523 6.101862 7.445495 14.696793 6.986443 44 H 3.257215 3.958795 4.082690 10.968196 4.115724 45 H 2.513764 4.184576 2.757352 9.211469 3.744024 46 H 5.629217 6.947530 2.987890 9.632106 6.653316 47 H 6.630299 7.912895 3.469108 10.538644 7.734341 48 H 6.079705 6.932911 4.177495 11.321080 6.978659 11 12 13 14 15 11 C 0.000000 12 C 2.522097 0.000000 13 C 3.376114 1.552493 0.000000 14 C 4.788358 2.542532 1.564040 0.000000 15 C 5.881012 3.914593 2.559349 1.532917 0.000000 16 C 5.443424 2.965760 2.519517 1.503176 2.479271 17 C 7.205742 4.783418 4.813185 3.912372 4.669655 18 C 6.662237 4.379009 4.265589 3.667878 4.344042 19 C 10.358794 8.959513 8.922583 8.915183 9.258055 20 C 7.374474 5.358250 5.277980 4.930342 5.475278 21 C 8.366063 6.402200 6.523558 6.142347 6.764828 22 C 9.243689 7.481204 7.589703 7.340070 7.880182 23 C 9.241303 7.670462 7.623009 7.538386 7.928999 24 C 8.352840 6.825285 6.591514 6.594419 6.868591 25 C 7.377032 5.626935 5.336140 5.232768 5.558818 26 C 3.299531 2.514163 1.523658 2.534588 2.995319 27 C 3.713896 3.581023 2.532318 3.620036 3.662327 28 C 4.378721 4.721341 3.806866 4.767353 4.655915 29 C 4.689809 5.080379 4.350446 5.121770 5.095227 30 C 4.362779 4.392300 3.848350 4.420107 4.636333 31 C 3.672141 3.108572 2.562165 3.123144 3.614815 32 H 3.129513 4.454503 5.212269 6.624241 7.623810 33 H 1.081180 2.857840 3.578499 4.862710 5.901402 34 H 4.371916 2.654894 1.921890 2.478527 3.072390 35 H 4.907051 2.737899 2.167684 1.093645 2.154371 36 H 8.125774 5.741944 5.872676 4.948709 5.668949 37 H 8.611866 6.556455 6.815803 6.308428 7.042040 38 H 10.082986 8.343629 8.552248 8.271538 8.859029 39 H 8.599666 7.281756 6.932791 7.070722 7.211328 40 H 6.824402 5.137691 4.617993 4.607964 4.787069 41 H 3.998879 3.820805 2.723379 3.860313 3.814294 42 H 5.522148 6.128261 5.434288 6.172815 6.059749 43 H 5.013312 5.073245 4.697595 5.095004 5.349548 44 H 2.724751 1.091351 2.188090 2.814224 4.224304 45 H 3.301100 1.091467 2.176514 2.730126 4.173430 46 H 6.058328 4.217627 2.780307 2.167579 1.092436 47 H 6.835072 4.708547 3.511294 2.170925 1.092975 48 H 5.862979 4.237483 2.826591 2.173406 1.092763 16 17 18 19 20 16 C 0.000000 17 C 2.431191 0.000000 18 C 2.227495 1.371051 0.000000 19 C 7.735575 6.607532 5.696656 0.000000 20 C 3.594533 2.534428 1.468895 4.227859 0.000000 21 C 4.719329 3.026609 2.501463 3.716191 1.402206 22 C 5.975179 4.403723 3.772332 2.451208 2.423230 23 C 6.322853 5.203533 4.267645 1.429022 2.798839 24 C 5.540749 4.941452 3.762232 2.451737 2.423470 25 C 4.157631 3.761651 2.485046 3.717357 1.401573 26 C 3.860896 6.241384 5.751267 10.287347 6.758917 27 C 4.869512 7.232670 6.549123 10.522182 7.365891 28 C 6.123884 8.525095 7.901765 11.857447 8.745696 29 C 6.573642 8.983856 8.547745 12.906422 9.542629 30 C 5.868365 8.212871 7.959212 12.725243 9.089810 31 C 4.526743 6.851078 6.606620 11.484124 7.761232 32 H 6.754707 7.924954 7.035739 8.868140 7.125714 33 H 5.723620 7.622261 7.212292 11.275518 8.072443 34 H 2.433988 4.182106 3.166370 7.098118 3.776827 35 H 2.118723 4.260978 4.329891 9.797749 5.699357 36 H 3.490106 1.080578 2.214779 6.603165 2.938680 37 H 4.825457 2.738967 2.728067 4.581991 2.162267 38 H 6.863234 5.067549 4.646779 2.672980 3.406872 39 H 6.183189 5.880847 4.632019 2.674388 3.407091 40 H 3.778714 4.032072 2.685106 4.592084 2.151327 41 H 4.886822 7.129943 6.270535 9.758150 6.900635 42 H 7.638166 10.050814 9.624482 13.924420 10.613268 43 H 6.513455 8.773274 8.660930 13.619003 9.866230 44 H 3.381639 5.138769 5.004823 9.875317 6.124051 45 H 2.551098 3.919097 3.529681 8.120788 4.473965 46 H 2.764136 4.793868 4.185143 8.568356 5.081050 47 H 2.689537 4.480066 4.392969 9.429113 5.578770 48 H 3.434275 5.703757 5.400350 10.236300 6.523050 21 22 23 24 25 21 C 0.000000 22 C 1.384584 0.000000 23 C 2.410337 1.401871 0.000000 24 C 2.788847 2.426684 1.400825 0.000000 25 C 2.414497 2.788881 2.410364 1.385649 0.000000 26 C 8.031520 9.072748 9.027085 7.918967 6.708281 27 C 8.697746 9.605650 9.360463 8.138906 7.053950 28 C 10.080617 10.988897 10.719705 9.476508 8.415827 29 C 10.840983 11.848906 11.706194 10.517838 9.375870 30 C 10.322612 11.430343 11.450406 10.356715 9.125970 31 C 8.968595 10.100029 10.181176 9.139635 7.877275 32 H 7.902512 8.349123 8.075092 7.308816 6.803153 33 H 9.091915 10.054025 10.108153 9.202016 8.146364 34 H 5.107156 6.000370 5.845284 4.727813 3.535751 35 H 6.799942 8.069388 8.397859 7.541372 6.166727 36 H 2.929216 4.249208 5.271529 5.285153 4.289029 37 H 1.085119 2.132962 3.388738 3.873731 3.402783 38 H 2.147116 1.084654 2.158199 3.408821 3.873503 39 H 3.873604 3.409145 2.157402 1.084767 2.148126 40 H 3.396200 3.873097 3.394115 2.143035 1.084242 41 H 8.250251 9.043521 8.667007 7.393393 6.409707 42 H 11.918478 12.915432 12.743961 11.535101 10.414993 43 H 11.052447 12.212374 12.315590 11.267925 10.004581 44 H 7.089173 8.246368 8.557300 7.779827 6.544260 45 H 5.415698 6.515739 6.812913 6.093058 4.902837 46 H 6.436668 7.423357 7.302221 6.146190 4.916348 47 H 6.774843 7.930483 8.085456 7.121792 5.810518 48 H 7.827668 8.929988 8.929774 7.817862 6.536207 26 27 28 29 30 26 C 0.000000 27 C 1.395014 0.000000 28 C 2.408743 1.386156 0.000000 29 C 2.826911 2.429177 1.385823 0.000000 30 C 2.444178 2.786313 2.382417 1.390769 0.000000 31 C 1.395941 2.380283 2.723505 2.395408 1.384899 32 H 5.630339 5.616636 6.441477 7.207729 7.219260 33 H 3.137603 3.645425 4.054480 4.056549 3.595447 34 H 3.193971 3.609285 4.994070 5.875761 5.632500 35 H 2.760731 4.038581 4.995690 5.051518 4.098339 36 H 7.295570 8.308880 9.596113 10.024183 9.208477 37 H 8.334585 9.141919 10.511550 11.158049 10.515239 38 H 10.051573 10.629962 12.015313 12.845824 12.381149 39 H 8.142246 8.177378 9.460989 10.594968 10.575729 40 H 5.888094 6.117294 7.456812 8.466087 8.308238 41 H 2.146600 1.082842 2.148343 3.405049 3.869076 42 H 3.910849 3.405401 2.147735 1.084145 2.164416 43 H 3.411380 3.870211 3.380405 2.164412 1.084437 44 H 2.736887 3.984745 4.922386 4.978115 4.044639 45 H 3.459617 4.487021 5.711566 6.133812 5.429218 46 H 3.320563 3.651587 4.733992 5.439753 5.222504 47 H 4.004859 4.724118 5.637308 5.958826 5.404915 48 H 2.663166 3.187844 3.925495 4.234697 3.847650 31 32 33 34 35 31 C 0.000000 32 H 6.480474 0.000000 33 H 3.099927 4.160870 0.000000 34 H 4.432107 4.997690 4.948554 0.000000 35 H 2.827164 7.117541 4.777601 3.481588 0.000000 36 H 7.848847 8.728830 8.547864 5.224292 5.204429 37 H 9.138108 8.363473 9.273031 5.636405 6.812948 38 H 11.034941 9.106452 10.897301 7.024561 8.938474 39 H 9.435767 7.358550 9.473222 5.015168 8.079866 40 H 7.118750 6.437062 7.554266 2.748720 5.624707 41 H 3.368663 5.271771 4.201744 3.169221 4.519445 42 H 3.389562 7.990254 4.823528 6.929797 6.058683 43 H 2.135531 8.010082 4.107787 6.553533 4.570163 44 H 2.801611 5.152577 2.686353 3.638586 2.562754 45 H 4.102321 4.592489 3.790849 2.551444 3.022153 46 H 4.246216 7.396380 6.232715 2.648534 3.061939 47 H 4.426178 8.581434 6.824110 3.882323 2.514375 48 H 3.064477 7.873113 5.722421 3.745179 2.475396 36 37 38 39 40 36 H 0.000000 37 H 2.308403 0.000000 38 H 4.709541 2.457740 0.000000 39 H 6.299534 4.958455 4.304060 0.000000 40 H 4.760961 4.299159 4.957731 2.473485 0.000000 41 H 8.206992 8.805412 10.089609 7.329884 5.427966 42 H 11.087201 12.241283 13.917597 11.570874 9.485077 43 H 9.719558 11.161686 13.131835 11.539307 9.228731 44 H 6.030392 7.102299 9.055233 8.293982 6.100061 45 H 4.825111 5.519341 7.335807 6.664036 4.589161 46 H 5.805041 6.872024 8.448671 6.373619 4.037379 47 H 5.370364 6.960123 8.859682 7.541246 5.154073 48 H 6.700161 8.107094 9.919500 8.083702 5.698282 41 42 43 44 45 41 H 0.000000 42 H 4.290176 0.000000 43 H 4.953047 2.523066 0.000000 44 H 4.470481 5.977871 4.523416 0.000000 45 H 4.562985 7.192708 6.079669 1.772922 0.000000 46 H 3.490716 6.395426 6.057935 4.762279 4.400599 47 H 4.892497 6.873362 5.985057 4.909791 4.820551 48 H 3.550798 5.132062 4.545382 4.414211 4.734237 46 47 48 46 H 0.000000 47 H 1.775705 0.000000 48 H 1.774614 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305927 0.0724531 0.0656174 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0024820638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000396 0.000341 -0.000341 Rot= 1.000000 -0.000011 -0.000004 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1362 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3191 2687. Error on total polarization charges = 0.00894 SCF Done: E(RPBE1PBE) = -1793.74764268 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023207 0.000037438 0.000007408 2 9 0.000010929 -0.000001933 -0.000008602 3 9 0.000029253 -0.000008663 -0.000015484 4 8 0.000013449 0.000002015 -0.000000977 5 7 -0.000053074 0.000062004 -0.000037226 6 7 0.000021536 0.000016377 -0.000004869 7 7 0.000023754 0.000006348 0.000016733 8 7 -0.000052761 0.000011305 -0.000004360 9 7 0.000002363 -0.000009968 -0.000001704 10 6 0.000025312 -0.000012995 0.000019876 11 6 -0.000030908 -0.000066548 0.000003144 12 6 -0.000001650 -0.000057007 -0.000009641 13 6 -0.000031541 0.000057383 -0.000026310 14 6 -0.000020447 -0.000010749 0.000001923 15 6 0.000024760 0.000005499 -0.000001178 16 6 0.000077058 -0.000027815 -0.000015634 17 6 0.000001391 -0.000017426 -0.000026647 18 6 0.000015167 -0.000001402 0.000031157 19 6 0.000006239 0.000009763 0.000012122 20 6 0.000001873 0.000002035 0.000008433 21 6 0.000000451 -0.000003372 -0.000039856 22 6 0.000037572 -0.000018914 -0.000002472 23 6 -0.000021451 0.000001948 -0.000000173 24 6 0.000003415 -0.000008193 0.000020142 25 6 -0.000022003 0.000015049 0.000008273 26 6 0.000001055 -0.000024028 0.000018774 27 6 0.000004312 0.000005891 -0.000003402 28 6 -0.000039300 0.000013372 0.000044574 29 6 0.000006170 -0.000008116 -0.000013686 30 6 0.000005288 -0.000001217 -0.000008721 31 6 -0.000002608 0.000019956 0.000039039 32 1 0.000005647 0.000003807 0.000000720 33 1 -0.000008811 0.000004878 0.000001475 34 1 -0.000000584 -0.000002442 -0.000013999 35 1 -0.000002824 -0.000006032 0.000000178 36 1 0.000006670 -0.000000602 -0.000003595 37 1 -0.000000142 -0.000003469 -0.000001649 38 1 0.000005270 -0.000002296 -0.000006394 39 1 -0.000007536 0.000001745 0.000007519 40 1 -0.000008980 0.000004746 -0.000000655 41 1 0.000006813 -0.000001800 -0.000007184 42 1 -0.000001767 0.000001977 0.000002747 43 1 0.000001096 0.000000852 0.000001871 44 1 0.000005425 0.000010274 -0.000006129 45 1 0.000007970 0.000006625 0.000010548 46 1 -0.000008705 -0.000002836 -0.000004494 47 1 -0.000011234 -0.000005201 0.000000770 48 1 -0.000000707 0.000001739 0.000007615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077058 RMS 0.000019658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048396 RMS 0.000011167 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= -2.50D-07 DEPred=-3.51D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 6.25D-03 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00312 0.00342 0.00736 0.00897 Eigenvalues --- 0.00955 0.01123 0.01296 0.01597 0.01630 Eigenvalues --- 0.01801 0.01871 0.02043 0.02072 0.02078 Eigenvalues --- 0.02140 0.02147 0.02168 0.02183 0.02183 Eigenvalues --- 0.02191 0.02212 0.02214 0.02219 0.02236 Eigenvalues --- 0.02243 0.02254 0.02261 0.02267 0.02269 Eigenvalues --- 0.02395 0.02476 0.02493 0.02546 0.03074 Eigenvalues --- 0.04302 0.04493 0.04843 0.05149 0.05417 Eigenvalues --- 0.05581 0.05623 0.05789 0.05955 0.06368 Eigenvalues --- 0.06923 0.08183 0.08487 0.09634 0.12720 Eigenvalues --- 0.15332 0.15724 0.15768 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16023 0.16180 0.16681 0.18180 Eigenvalues --- 0.18899 0.19577 0.20801 0.21961 0.22053 Eigenvalues --- 0.22345 0.22840 0.22900 0.23380 0.23652 Eigenvalues --- 0.23951 0.24608 0.24872 0.24922 0.24983 Eigenvalues --- 0.25001 0.25043 0.25281 0.25604 0.25904 Eigenvalues --- 0.27265 0.27753 0.29245 0.30109 0.30756 Eigenvalues --- 0.31294 0.32705 0.33444 0.34358 0.34462 Eigenvalues --- 0.34529 0.34587 0.34719 0.34788 0.35326 Eigenvalues --- 0.35419 0.35452 0.35479 0.35482 0.35504 Eigenvalues --- 0.35660 0.35829 0.35869 0.35981 0.36115 Eigenvalues --- 0.39043 0.39609 0.41009 0.41718 0.42446 Eigenvalues --- 0.42978 0.43213 0.45503 0.46359 0.46701 Eigenvalues --- 0.46862 0.46969 0.47110 0.47533 0.47700 Eigenvalues --- 0.47993 0.48145 0.50449 0.51122 0.52213 Eigenvalues --- 0.53157 0.53930 0.54396 0.56784 0.59951 Eigenvalues --- 0.63415 0.65362 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.43532260D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97335 0.31210 -0.12530 -0.39566 0.12692 RFO-DIIS coefs: 0.30132 -0.06161 -0.12579 -0.02008 0.01475 Iteration 1 RMS(Cart)= 0.00144423 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27928 0.00002 0.00004 0.00005 0.00009 3.27937 R2 3.23799 0.00001 0.00003 -0.00001 0.00002 3.23801 R3 2.55742 -0.00001 0.00006 -0.00008 -0.00002 2.55740 R4 2.53610 0.00003 -0.00007 0.00013 0.00006 2.53616 R5 2.64863 0.00001 -0.00022 0.00025 0.00003 2.64865 R6 1.84546 -0.00001 -0.00019 0.00007 -0.00012 1.84534 R7 2.54802 0.00003 0.00004 -0.00000 0.00003 2.54805 R8 2.54195 -0.00005 0.00003 -0.00008 -0.00005 2.54190 R9 2.72875 -0.00001 -0.00010 0.00011 0.00001 2.72876 R10 2.49583 -0.00001 0.00001 -0.00002 -0.00001 2.49582 R11 2.56470 0.00000 -0.00003 0.00004 0.00001 2.56472 R12 2.49570 0.00005 -0.00002 0.00005 0.00003 2.49574 R13 2.46424 -0.00002 -0.00003 -0.00003 -0.00006 2.46418 R14 2.60296 0.00001 0.00002 0.00001 0.00002 2.60298 R15 2.19639 0.00000 -0.00003 0.00004 0.00001 2.19640 R16 2.04426 0.00001 0.00001 -0.00001 0.00000 2.04426 R17 2.04313 0.00001 0.00002 -0.00001 0.00001 2.04314 R18 2.93379 -0.00003 -0.00004 -0.00005 -0.00009 2.93370 R19 2.06235 0.00000 0.00004 -0.00004 -0.00000 2.06235 R20 2.06257 0.00001 0.00004 -0.00003 0.00001 2.06258 R21 2.95561 0.00001 -0.00014 0.00013 -0.00002 2.95559 R22 2.87930 -0.00005 -0.00003 -0.00010 -0.00013 2.87917 R23 2.89679 -0.00000 -0.00003 0.00002 -0.00001 2.89679 R24 2.84059 -0.00000 0.00004 -0.00008 -0.00004 2.84055 R25 2.06669 -0.00000 0.00004 -0.00004 -0.00000 2.06669 R26 2.06441 -0.00001 -0.00000 -0.00001 -0.00002 2.06439 R27 2.06542 0.00001 0.00001 0.00002 0.00002 2.06545 R28 2.06502 -0.00001 0.00002 -0.00003 -0.00001 2.06501 R29 2.59091 -0.00001 -0.00001 0.00001 -0.00000 2.59091 R30 2.04200 -0.00001 0.00000 -0.00002 -0.00001 2.04198 R31 2.77581 0.00001 -0.00002 0.00004 0.00003 2.77584 R32 2.70046 0.00001 0.00004 -0.00003 0.00001 2.70047 R33 2.64978 -0.00002 -0.00003 -0.00000 -0.00003 2.64976 R34 2.64859 -0.00003 -0.00003 0.00001 -0.00002 2.64857 R35 2.61648 0.00003 -0.00003 0.00006 0.00003 2.61652 R36 2.05058 -0.00000 0.00002 -0.00002 -0.00001 2.05057 R37 2.64915 -0.00004 -0.00001 -0.00004 -0.00004 2.64911 R38 2.04970 -0.00001 0.00001 -0.00003 -0.00001 2.04969 R39 2.64718 -0.00002 -0.00002 0.00000 -0.00002 2.64716 R40 2.61850 0.00002 -0.00002 0.00004 0.00002 2.61852 R41 2.04991 -0.00001 0.00001 -0.00003 -0.00002 2.04990 R42 2.04892 -0.00000 0.00001 -0.00001 -0.00001 2.04891 R43 2.63620 -0.00000 -0.00002 0.00002 0.00000 2.63620 R44 2.63795 -0.00001 -0.00001 -0.00002 -0.00003 2.63791 R45 2.61945 -0.00002 0.00002 -0.00006 -0.00004 2.61942 R46 2.04628 0.00000 -0.00000 0.00001 0.00001 2.04628 R47 2.61883 -0.00000 -0.00001 0.00001 0.00000 2.61883 R48 2.62817 0.00000 0.00001 -0.00002 -0.00001 2.62817 R49 2.04874 -0.00000 -0.00001 0.00000 -0.00000 2.04873 R50 2.61708 0.00001 -0.00002 0.00005 0.00002 2.61710 R51 2.04929 -0.00000 0.00001 -0.00001 -0.00000 2.04929 A1 1.56464 -0.00001 0.00008 -0.00013 -0.00005 1.56459 A2 1.85801 0.00000 -0.00027 0.00037 0.00010 1.85812 A3 1.91400 -0.00001 -0.00009 0.00010 0.00001 1.91400 A4 2.10990 0.00001 0.00010 -0.00014 -0.00004 2.10986 A5 2.25868 0.00000 -0.00000 0.00003 0.00002 2.25871 A6 1.78725 0.00002 0.00015 -0.00016 -0.00001 1.78724 A7 1.78448 0.00001 0.00015 -0.00016 -0.00001 1.78446 A8 1.96025 0.00002 0.00004 -0.00001 0.00004 1.96028 A9 2.01077 -0.00003 -0.00018 0.00019 0.00001 2.01078 A10 2.12129 0.00002 0.00010 -0.00008 0.00001 2.12130 A11 2.15110 0.00001 0.00008 -0.00010 -0.00002 2.15108 A12 1.92828 0.00000 -0.00004 0.00004 0.00000 1.92829 A13 2.14578 -0.00000 0.00004 -0.00003 0.00001 2.14579 A14 2.20908 0.00000 -0.00000 -0.00002 -0.00002 2.20907 A15 1.96615 -0.00001 -0.00004 -0.00001 -0.00006 1.96609 A16 1.90057 -0.00001 -0.00003 -0.00011 -0.00014 1.90043 A17 1.85780 0.00000 0.00006 -0.00003 0.00003 1.85784 A18 1.92851 0.00000 -0.00008 0.00007 -0.00001 1.92849 A19 1.91252 0.00002 0.00005 0.00008 0.00013 1.91264 A20 1.89588 0.00000 0.00004 0.00001 0.00005 1.89594 A21 1.91806 0.00001 0.00015 -0.00014 0.00001 1.91807 A22 1.92670 -0.00000 -0.00009 0.00009 0.00000 1.92670 A23 1.87145 -0.00002 -0.00020 0.00008 -0.00012 1.87133 A24 1.90828 -0.00000 0.00004 0.00000 0.00004 1.90833 A25 1.91339 -0.00001 0.00008 -0.00007 0.00001 1.91339 A26 1.92574 0.00002 0.00001 0.00004 0.00005 1.92578 A27 1.94533 0.00001 -0.00008 0.00010 0.00003 1.94535 A28 1.92757 -0.00000 0.00017 -0.00023 -0.00006 1.92751 A29 1.88478 -0.00000 -0.00014 0.00018 0.00004 1.88482 A30 1.91092 -0.00000 -0.00009 0.00012 0.00003 1.91095 A31 1.90361 -0.00000 0.00001 -0.00005 -0.00005 1.90357 A32 1.89052 -0.00000 0.00014 -0.00013 0.00001 1.89053 A33 1.92293 0.00001 -0.00011 0.00021 0.00010 1.92303 A34 1.92699 -0.00000 0.00002 -0.00008 -0.00007 1.92693 A35 1.93065 -0.00001 0.00008 -0.00010 -0.00001 1.93063 A36 1.89695 -0.00000 -0.00001 -0.00002 -0.00003 1.89692 A37 1.89550 -0.00000 -0.00003 0.00005 0.00001 1.89552 A38 1.88997 0.00000 0.00005 -0.00006 -0.00001 1.88995 A39 1.98230 -0.00001 -0.00008 0.00009 0.00001 1.98231 A40 2.14253 -0.00004 -0.00000 -0.00014 -0.00014 2.14238 A41 2.15808 0.00004 0.00009 0.00005 0.00014 2.15822 A42 1.92743 0.00001 -0.00009 0.00015 0.00005 1.92748 A43 2.10700 -0.00000 0.00007 -0.00006 0.00001 2.10701 A44 2.24848 -0.00001 0.00003 -0.00008 -0.00005 2.24843 A45 1.99008 -0.00002 0.00005 -0.00010 -0.00005 1.99003 A46 2.08824 0.00001 -0.00004 0.00006 0.00002 2.08826 A47 2.20477 0.00001 -0.00001 0.00004 0.00003 2.20479 A48 2.11521 0.00002 0.00005 0.00003 0.00008 2.11529 A49 2.09289 -0.00000 -0.00004 0.00001 -0.00003 2.09286 A50 2.07509 -0.00002 -0.00001 -0.00004 -0.00005 2.07504 A51 2.10853 0.00001 0.00000 0.00002 0.00003 2.10855 A52 2.09826 -0.00000 -0.00001 0.00002 0.00000 2.09826 A53 2.07625 -0.00000 0.00001 -0.00004 -0.00003 2.07622 A54 2.09036 0.00001 0.00004 -0.00002 0.00002 2.09037 A55 2.10008 0.00000 0.00002 -0.00003 -0.00000 2.10008 A56 2.09271 -0.00001 -0.00006 0.00005 -0.00001 2.09270 A57 2.09375 0.00001 0.00004 -0.00002 0.00002 2.09378 A58 2.09578 0.00001 0.00003 -0.00002 0.00000 2.09578 A59 2.09365 -0.00001 -0.00007 0.00004 -0.00003 2.09362 A60 2.09038 0.00001 0.00005 -0.00004 0.00001 2.09038 A61 2.09279 -0.00001 -0.00006 0.00005 -0.00002 2.09278 A62 2.10001 0.00000 0.00001 -0.00000 0.00001 2.10002 A63 2.10833 0.00001 -0.00001 0.00004 0.00003 2.10836 A64 2.08250 -0.00001 -0.00004 -0.00004 -0.00008 2.08242 A65 2.09233 0.00001 0.00005 0.00000 0.00005 2.09238 A66 2.09970 -0.00001 -0.00002 0.00004 0.00002 2.09973 A67 2.14051 0.00000 -0.00001 -0.00003 -0.00004 2.14047 A68 2.04286 0.00001 0.00003 -0.00001 0.00001 2.04287 A69 2.09465 -0.00000 -0.00000 -0.00001 -0.00002 2.09463 A70 2.08627 0.00001 -0.00004 0.00012 0.00008 2.08635 A71 2.10226 -0.00001 0.00004 -0.00010 -0.00006 2.10220 A72 2.07056 -0.00001 0.00003 -0.00006 -0.00004 2.07052 A73 2.07623 -0.00000 -0.00001 0.00001 0.00000 2.07624 A74 2.13639 0.00001 -0.00002 0.00005 0.00003 2.13642 A75 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A76 2.09996 0.00001 -0.00003 0.00006 0.00003 2.09999 A77 2.12036 0.00000 0.00003 -0.00003 0.00000 2.12036 A78 2.08236 0.00000 0.00002 -0.00001 0.00001 2.08237 A79 2.11994 -0.00000 0.00004 -0.00003 0.00001 2.11995 A80 2.08088 -0.00000 -0.00006 0.00004 -0.00002 2.08086 A81 2.08308 0.00001 0.00004 -0.00003 0.00001 2.08309 A82 2.05286 0.00000 -0.00001 0.00001 0.00000 2.05287 A83 2.14724 -0.00001 -0.00003 0.00002 -0.00001 2.14723 A84 3.14078 0.00001 -0.00079 0.00083 0.00004 3.14082 A85 3.14244 0.00001 0.00026 0.00002 0.00028 3.14272 D1 0.00086 -0.00001 -0.00002 -0.00036 -0.00038 0.00048 D2 3.11771 -0.00001 0.00009 -0.00023 -0.00014 3.11756 D3 0.00657 0.00002 0.00014 0.00025 0.00039 0.00696 D4 -3.11195 0.00000 0.00001 0.00002 0.00003 -3.11193 D5 1.26285 0.00001 0.00017 0.00038 0.00055 1.26339 D6 -0.84339 0.00001 0.00008 0.00040 0.00048 -0.84291 D7 -2.94175 -0.00000 0.00023 0.00026 0.00049 -2.94126 D8 0.00277 0.00000 -0.00004 0.00013 0.00009 0.00286 D9 3.11037 -0.00001 0.00005 -0.00027 -0.00022 3.11015 D10 -0.00387 -0.00000 -0.00005 -0.00008 -0.00013 -0.00400 D11 -3.13611 0.00000 -0.00020 0.00024 0.00005 -3.13606 D12 -3.10770 0.00000 -0.00016 0.00037 0.00021 -3.10749 D13 0.04325 0.00001 -0.00030 0.00069 0.00039 0.04364 D14 -1.57003 -0.00001 0.00013 0.00002 0.00015 -1.56989 D15 2.56735 0.00000 0.00027 0.00002 0.00030 2.56765 D16 0.52642 0.00001 0.00020 0.00009 0.00029 0.52671 D17 1.53012 -0.00002 0.00024 -0.00047 -0.00023 1.52989 D18 -0.61569 -0.00000 0.00039 -0.00046 -0.00008 -0.61576 D19 -2.65662 -0.00000 0.00032 -0.00040 -0.00008 -2.65670 D20 -0.00089 0.00000 0.00012 -0.00014 -0.00002 -0.00091 D21 3.13326 -0.00000 -0.00007 0.00004 -0.00004 3.13322 D22 -0.00133 -0.00000 -0.00015 0.00009 -0.00006 -0.00138 D23 -3.13533 -0.00000 0.00005 -0.00009 -0.00004 -3.13537 D24 0.00305 0.00000 0.00011 -0.00000 0.00011 0.00316 D25 3.13487 -0.00000 0.00027 -0.00035 -0.00008 3.13479 D26 -0.00809 0.00001 -0.00010 0.00036 0.00026 -0.00784 D27 -3.12469 0.00001 -0.00021 0.00024 0.00002 -3.12467 D28 0.01347 0.00000 0.00022 -0.00016 0.00005 0.01353 D29 3.14079 -0.00000 -0.00001 -0.00010 -0.00010 3.14068 D30 0.91698 0.00000 0.00039 0.00055 0.00094 0.91792 D31 3.03429 0.00001 0.00040 0.00058 0.00098 3.03527 D32 -1.13570 0.00002 0.00049 0.00058 0.00107 -1.13463 D33 3.04708 -0.00001 0.00027 0.00044 0.00071 3.04780 D34 -1.11879 -0.00001 0.00028 0.00047 0.00075 -1.11804 D35 0.99440 0.00001 0.00037 0.00047 0.00084 0.99524 D36 -1.14764 -0.00000 0.00030 0.00055 0.00085 -1.14679 D37 0.96967 0.00000 0.00032 0.00057 0.00089 0.97056 D38 3.08286 0.00002 0.00041 0.00057 0.00098 3.08384 D39 -1.05025 0.00001 0.00039 -0.00023 0.00016 -1.05008 D40 1.07804 0.00001 0.00034 -0.00016 0.00018 1.07821 D41 -3.14087 0.00001 0.00052 -0.00034 0.00018 -3.14069 D42 3.12087 -0.00001 0.00024 -0.00012 0.00012 3.12099 D43 -1.03403 -0.00000 0.00018 -0.00005 0.00013 -1.03390 D44 1.03025 -0.00000 0.00036 -0.00023 0.00013 1.03038 D45 1.01520 -0.00000 0.00010 -0.00005 0.00005 1.01525 D46 -3.13971 0.00000 0.00005 0.00002 0.00007 -3.13964 D47 -1.07542 -0.00000 0.00023 -0.00016 0.00007 -1.07536 D48 -0.01444 0.00000 -0.00005 0.00017 0.00012 -0.01432 D49 -3.13967 0.00001 -0.00012 0.00033 0.00020 -3.13947 D50 2.06715 0.00000 0.00005 0.00002 0.00007 2.06722 D51 -1.05809 0.00001 -0.00002 0.00017 0.00015 -1.05793 D52 -2.11342 0.00000 0.00016 -0.00001 0.00016 -2.11326 D53 1.04453 0.00001 0.00009 0.00015 0.00024 1.04477 D54 1.00517 0.00000 0.00006 0.00036 0.00042 1.00559 D55 3.10063 0.00000 -0.00001 0.00042 0.00041 3.10104 D56 -1.09083 -0.00000 0.00012 0.00023 0.00035 -1.09049 D57 -1.13271 -0.00000 -0.00003 0.00050 0.00046 -1.13225 D58 0.96274 0.00000 -0.00010 0.00055 0.00045 0.96319 D59 3.05447 -0.00000 0.00002 0.00036 0.00038 3.05485 D60 3.08462 0.00000 -0.00015 0.00061 0.00046 3.08508 D61 -1.10311 0.00000 -0.00022 0.00067 0.00045 -1.10266 D62 0.98861 -0.00000 -0.00009 0.00048 0.00038 0.98900 D63 2.36449 -0.00001 -0.00125 -0.00007 -0.00132 2.36317 D64 -0.80434 -0.00001 -0.00113 0.00007 -0.00106 -0.80541 D65 -1.77026 -0.00000 -0.00130 -0.00001 -0.00131 -1.77157 D66 1.34409 -0.00000 -0.00118 0.00013 -0.00105 1.34304 D67 0.30372 -0.00001 -0.00126 -0.00008 -0.00134 0.30238 D68 -2.86511 -0.00000 -0.00114 0.00006 -0.00108 -2.86620 D69 -0.01256 -0.00001 -0.00023 -0.00011 -0.00034 -0.01290 D70 -3.13875 -0.00001 0.00001 -0.00018 -0.00017 -3.13892 D71 3.10357 -0.00000 -0.00009 0.00015 0.00007 3.10364 D72 -0.02261 0.00000 0.00015 0.00008 0.00023 -0.02238 D73 2.87160 0.00001 0.00047 0.00055 0.00101 2.87261 D74 -0.27154 0.00001 0.00038 0.00061 0.00099 -0.27055 D75 -0.28618 0.00001 0.00022 0.00062 0.00084 -0.28535 D76 2.85386 0.00001 0.00013 0.00068 0.00081 2.85467 D77 3.12941 0.00000 -0.00009 0.00011 0.00002 3.12943 D78 -0.03115 0.00000 -0.00011 0.00016 0.00005 -0.03110 D79 -0.01065 0.00000 -0.00001 0.00005 0.00004 -0.01060 D80 3.11198 0.00000 -0.00003 0.00010 0.00007 3.11205 D81 -3.13258 0.00000 0.00009 -0.00008 0.00001 -3.13257 D82 0.00093 0.00000 0.00012 -0.00007 0.00005 0.00098 D83 0.00750 -0.00000 0.00001 -0.00002 -0.00001 0.00749 D84 3.14101 -0.00000 0.00004 -0.00001 0.00002 3.14103 D85 0.00634 -0.00000 -0.00001 -0.00003 -0.00004 0.00630 D86 3.13848 -0.00000 0.00000 -0.00003 -0.00002 3.13846 D87 -3.11652 -0.00000 0.00001 -0.00008 -0.00007 -3.11658 D88 0.01562 -0.00000 0.00002 -0.00008 -0.00005 0.01557 D89 3.13951 -0.00000 0.00006 -0.00007 -0.00001 3.13950 D90 0.00122 -0.00000 0.00003 -0.00003 0.00000 0.00122 D91 0.00733 -0.00000 0.00004 -0.00007 -0.00002 0.00730 D92 -3.13096 -0.00000 0.00001 -0.00002 -0.00001 -3.13097 D93 3.14059 0.00000 -0.00005 0.00010 0.00004 3.14063 D94 0.00243 0.00000 -0.00005 0.00007 0.00001 0.00244 D95 -0.00431 0.00000 -0.00002 0.00005 0.00003 -0.00428 D96 3.14071 0.00000 -0.00003 0.00002 -0.00000 3.14071 D97 -0.00012 -0.00000 0.00001 -0.00003 -0.00002 -0.00014 D98 -3.13358 -0.00000 -0.00002 -0.00004 -0.00006 -3.13364 D99 3.13803 0.00000 0.00001 0.00000 0.00001 3.13804 D100 0.00457 0.00000 -0.00002 -0.00001 -0.00003 0.00454 D101 -3.12595 0.00000 -0.00007 0.00004 -0.00002 -3.12597 D102 0.01412 0.00000 -0.00018 0.00019 0.00001 0.01413 D103 0.00017 -0.00001 -0.00000 -0.00010 -0.00010 0.00007 D104 3.14024 -0.00000 -0.00011 0.00004 -0.00007 3.14017 D105 -0.01273 -0.00000 0.00007 -0.00020 -0.00013 -0.01286 D106 3.12574 0.00000 0.00005 0.00004 0.00010 3.12584 D107 -3.13846 0.00000 0.00000 -0.00005 -0.00005 -3.13851 D108 0.00001 0.00001 -0.00001 0.00019 0.00018 0.00018 D109 3.14118 0.00000 -0.00001 0.00003 0.00001 3.14119 D110 -0.00023 -0.00000 0.00004 -0.00009 -0.00005 -0.00028 D111 0.00113 -0.00000 0.00010 -0.00012 -0.00002 0.00111 D112 -3.14029 -0.00000 0.00015 -0.00024 -0.00008 -3.14037 D113 -3.14131 0.00000 -0.00001 0.00008 0.00007 -3.14124 D114 0.00000 -0.00000 0.00003 -0.00004 -0.00001 -0.00000 D115 0.00010 0.00000 -0.00007 0.00020 0.00013 0.00023 D116 3.14142 0.00000 -0.00003 0.00008 0.00005 3.14147 D117 0.00008 -0.00000 0.00005 -0.00011 -0.00006 0.00002 D118 -3.14074 -0.00000 0.00005 -0.00011 -0.00005 -3.14079 D119 -3.14123 0.00000 0.00001 0.00001 0.00002 -3.14121 D120 0.00113 0.00000 0.00001 0.00001 0.00002 0.00116 D121 3.13839 0.00000 -0.00002 0.00015 0.00013 3.13851 D122 -0.00013 -0.00000 -0.00001 -0.00009 -0.00010 -0.00023 D123 -0.00396 0.00000 -0.00003 0.00015 0.00012 -0.00384 D124 3.14070 -0.00000 -0.00001 -0.00009 -0.00010 3.14060 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007177 0.000006 NO RMS Displacement 0.001444 0.000004 NO Predicted change in Energy=-1.193657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964174 7.972715 6.690751 2 9 0 -2.003462 10.811033 2.801095 3 9 0 2.378857 9.373823 -0.043384 4 8 0 1.081941 8.428021 4.470171 5 7 0 1.113675 11.198228 5.093764 6 7 0 2.113751 10.925944 5.956210 7 7 0 2.705763 12.605276 4.562451 8 7 0 -0.487872 7.381325 6.489821 9 7 0 3.762701 4.215296 11.975872 10 6 0 3.041881 11.794449 5.597606 11 6 0 1.484134 12.196313 4.271615 12 6 0 -0.110727 10.432987 5.113077 13 6 0 -0.055781 9.193457 4.179998 14 6 0 -1.351517 8.339745 4.376048 15 6 0 -1.361265 7.115296 3.453848 16 6 0 -1.473657 7.891807 5.805699 17 6 0 -2.183813 7.275954 8.047799 18 6 0 -0.863758 7.032795 7.768326 19 6 0 2.979467 4.696033 11.264297 20 6 0 0.123862 6.440242 8.680020 21 6 0 -0.113664 6.367099 10.060009 22 6 0 0.816652 5.793936 10.910371 23 6 0 2.015261 5.286146 10.390118 24 6 0 2.268084 5.361425 9.014364 25 6 0 1.328167 5.933912 8.172417 26 6 0 0.064341 9.648559 2.730936 27 6 0 1.180928 9.296023 1.972634 28 6 0 1.292789 9.728886 0.660579 29 6 0 0.325624 10.513068 0.052169 30 6 0 -0.793020 10.872008 0.796500 31 6 0 -0.902757 10.438758 2.107313 32 1 0 3.994328 11.847799 6.107741 33 1 0 0.840277 12.589936 3.497363 34 1 0 0.910666 7.991427 5.326689 35 1 0 -2.211779 8.972164 4.139286 36 1 0 -2.734017 7.067277 8.954090 37 1 0 -1.026526 6.777108 10.479592 38 1 0 0.626092 5.744117 11.976985 39 1 0 3.196194 4.968985 8.612738 40 1 0 1.518704 5.986462 7.106346 41 1 0 1.956696 8.684979 2.416890 42 1 0 0.447780 10.832853 -0.976511 43 1 0 -1.582297 11.483387 0.373111 44 1 0 -0.939567 11.085480 4.833217 45 1 0 -0.255819 10.108078 6.144917 46 1 0 -0.477499 6.499444 3.635732 47 1 0 -2.253157 6.509715 3.633907 48 1 0 -1.361848 7.423241 2.405378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910035 0.000000 3 F 8.709745 5.418611 0.000000 4 O 4.637815 4.240787 4.790481 0.000000 5 N 5.439040 3.888803 5.596376 2.839704 0.000000 6 N 5.920003 5.188390 6.202780 3.084244 1.348371 7 N 7.624859 5.338397 5.635856 4.482719 2.190165 8 N 2.553858 5.259906 7.407492 2.763850 4.368372 9 N 9.343530 12.685777 13.152488 9.014936 10.155890 10 C 7.202314 5.851758 6.174123 4.055282 2.080221 11 C 6.593818 4.030478 5.233182 3.794892 1.345118 12 C 4.084624 3.011748 5.823139 2.419849 1.443996 13 C 4.031482 2.882948 4.878211 1.401608 2.494333 14 C 2.844859 3.002128 5.875064 2.436877 3.842292 15 C 3.712415 3.807490 5.596435 2.953882 5.048266 16 C 1.735369 4.222584 7.158910 2.932957 4.258351 17 C 1.713481 6.329077 9.522932 4.979139 5.914725 18 C 2.540938 6.344083 8.775977 4.075564 5.330512 19 C 8.184182 11.569295 12.251779 7.980506 9.156156 20 C 3.980155 7.628308 9.475688 4.753104 6.039817 21 C 4.696308 8.718470 10.831971 6.076443 7.036317 22 C 6.070167 9.944078 11.629309 6.963114 7.945283 23 C 6.760010 10.211159 11.211568 6.766700 7.988550 24 C 6.292419 9.303174 9.907290 5.608978 7.125450 25 C 4.977574 7.983556 8.968630 4.470775 6.102224 26 C 5.259324 2.373200 3.623439 2.355878 3.014221 27 C 6.418228 3.622422 2.346362 2.645925 3.655730 28 C 7.587414 4.076533 1.342079 4.031092 4.673775 29 C 7.832428 3.615248 2.350058 4.943499 5.148606 30 C 6.918238 2.342497 3.607044 4.794206 4.712577 31 C 5.598099 1.353319 4.065535 3.683095 3.682618 32 H 7.986046 6.926924 6.823976 4.781058 3.122220 33 H 6.781615 3.425804 5.024689 4.280922 2.135437 34 H 4.107968 4.777128 5.736226 0.976510 3.221651 35 H 2.841649 2.283767 6.223342 3.354723 4.114004 36 H 2.448570 7.239391 10.602649 6.043069 6.838977 37 H 4.420325 8.728475 11.361012 6.579080 7.289301 38 H 6.767638 10.806718 12.678179 7.985198 8.795669 39 H 7.118045 9.743775 9.746747 5.796193 7.451411 40 H 4.920784 7.363241 7.958185 3.619584 5.601521 41 H 6.556537 4.511161 2.589532 2.246595 3.767327 42 H 8.866156 4.503261 2.593945 5.987631 6.117609 43 H 7.358463 2.554319 4.507157 5.763621 5.443725 44 H 4.151960 2.310133 6.141900 3.358628 2.072776 45 H 3.491834 3.837910 6.765775 2.723411 2.041779 46 H 4.205618 4.649192 5.473273 2.616782 5.170711 47 H 3.462688 4.388310 6.571236 3.937272 5.953897 48 H 4.608014 3.470648 4.877917 3.353365 5.254156 6 7 8 9 10 6 N 0.000000 7 N 2.261238 0.000000 8 N 4.429165 6.419012 0.000000 9 N 9.164506 11.245786 7.628097 0.000000 10 C 1.320728 1.357189 5.721089 9.932040 0.000000 11 C 2.201843 1.320687 5.656266 11.324490 2.084784 12 C 2.429440 3.599256 3.369021 10.037982 3.468037 13 C 3.295953 4.406008 2.967458 10.006925 4.286056 14 C 4.603631 5.889908 2.476386 10.046076 5.720938 15 C 5.732241 6.921677 3.170288 10.358086 6.773321 16 C 4.700865 6.421060 1.303989 8.888601 5.971934 17 C 6.013836 8.028529 2.305345 7.756187 7.329947 18 C 5.225508 7.353344 1.377439 6.859000 6.529885 19 C 8.230251 10.370427 6.482966 1.162284 9.083104 20 C 5.612514 7.850365 2.461062 5.390193 6.832543 21 C 6.525765 8.779930 3.730272 4.829803 7.702379 22 C 7.250082 9.500483 4.874716 3.508077 8.317648 23 C 7.174717 9.381266 5.086036 2.591310 8.147400 24 C 6.351378 8.513781 4.248365 3.509705 7.325080 25 C 5.518070 7.709522 2.867775 4.831860 6.626640 26 C 4.029166 4.367349 4.424308 11.343150 4.657079 27 C 4.404053 4.470284 5.182272 11.512781 4.779718 28 C 5.490959 5.049230 6.531605 12.827159 5.630285 29 C 6.182682 5.512263 7.205064 13.915823 6.306493 30 C 5.922401 5.424767 6.685199 13.785673 6.213533 31 C 4.914334 4.872671 5.359702 12.565287 5.438769 32 H 2.099845 2.149905 6.339202 9.630354 1.081776 33 H 3.230562 2.148183 6.152106 12.270301 3.144977 34 H 3.233434 5.009395 1.918595 8.161183 4.367888 35 H 5.082192 6.128686 3.320789 10.942317 6.139457 36 H 6.883128 8.918920 3.349092 7.711829 8.183712 37 H 6.894576 9.105498 4.071057 5.633688 8.096879 38 H 8.081720 10.313867 5.833552 3.489357 9.118061 39 H 6.611670 8.657845 4.888609 3.492800 7.463363 40 H 5.106405 7.189521 2.520336 5.646667 6.191048 41 H 4.192060 4.531364 4.925870 10.705786 4.578578 42 H 7.130690 6.238596 8.278562 14.917942 7.132534 43 H 6.718817 6.098907 7.445725 14.697559 6.983919 44 H 3.257194 3.958728 4.082784 10.969425 4.115685 45 H 2.513836 4.184634 2.758258 9.212678 3.744091 46 H 5.629662 6.947888 2.987247 9.630917 6.653725 47 H 6.630690 7.912582 3.468744 10.537708 7.734466 48 H 6.079237 6.931949 4.177113 11.320172 6.977866 11 12 13 14 15 11 C 0.000000 12 C 2.522094 0.000000 13 C 3.375925 1.552446 0.000000 14 C 4.787999 2.542525 1.564031 0.000000 15 C 5.880627 3.914583 2.559363 1.532914 0.000000 16 C 5.443409 2.965619 2.519438 1.503153 2.479275 17 C 7.205784 4.783004 4.813026 3.912304 4.669773 18 C 6.663445 4.379350 4.265840 3.667912 4.343851 19 C 10.362809 8.960995 8.923387 8.915270 9.257316 20 C 7.376769 5.359116 5.278509 4.930419 5.474868 21 C 8.368883 6.403404 6.524277 6.142559 6.764442 22 C 9.247110 7.482610 7.590508 7.340265 7.879662 23 C 9.244921 7.671828 7.623771 7.538481 7.928339 24 C 8.356072 6.826384 6.592110 6.594382 6.867866 25 C 7.379583 5.627757 5.336606 5.232701 5.558202 26 C 3.298568 2.514075 1.523590 2.534569 2.995392 27 C 3.713345 3.580984 2.532277 3.619965 3.662282 28 C 4.377715 4.721267 3.806789 4.767261 4.655880 29 C 4.688196 5.080316 4.350381 5.121724 5.095279 30 C 4.360692 4.392164 3.848261 4.420118 4.636517 31 C 3.670211 3.108370 2.562063 3.123203 3.615078 32 H 3.129521 4.454495 5.212016 6.624444 7.623787 33 H 1.081183 2.857861 3.578404 4.862115 5.900878 34 H 4.372998 2.655200 1.921925 2.478410 3.071940 35 H 4.906364 2.738009 2.167707 1.093645 2.154335 36 H 8.125600 5.741345 5.872440 4.948632 5.669164 37 H 8.614533 6.557715 6.816596 6.308780 7.041840 38 H 10.086614 8.345156 8.553122 8.271787 8.858532 39 H 8.602951 7.282765 6.933303 7.070590 7.210495 40 H 6.826356 5.138068 4.618152 4.607671 4.786359 41 H 3.999097 3.820889 2.723447 3.860280 3.814192 42 H 5.520496 6.128205 5.434222 6.172757 6.059781 43 H 5.010947 5.073080 4.697491 5.095022 5.349768 44 H 2.724642 1.091350 2.188041 2.813852 4.224080 45 H 3.301123 1.091472 2.176569 2.730651 4.173801 46 H 6.058602 4.217799 2.780608 2.167645 1.092428 47 H 6.834574 4.708505 3.511289 2.170885 1.092987 48 H 5.862138 4.237395 2.826439 2.173391 1.092758 16 17 18 19 20 16 C 0.000000 17 C 2.431174 0.000000 18 C 2.227506 1.371049 0.000000 19 C 7.735605 6.607671 5.696723 0.000000 20 C 3.594556 2.534459 1.468911 4.227911 0.000000 21 C 4.719478 3.026636 2.501520 3.716212 1.402191 22 C 5.975305 4.403805 3.772400 2.451208 2.423250 23 C 6.322888 5.203654 4.267707 1.429026 2.798886 24 C 5.540667 4.941564 3.762250 2.451736 2.423493 25 C 4.157515 3.761730 2.485030 3.717372 1.401564 26 C 3.860800 6.241192 5.751425 10.288037 6.759322 27 C 4.869397 7.232551 6.549274 10.522815 7.366267 28 C 6.123753 8.524944 7.901878 11.858049 8.746028 29 C 6.573547 8.983667 8.547866 12.907075 9.542978 30 C 5.868300 8.212627 7.959329 12.725922 9.090166 31 C 4.526692 6.850825 6.606752 11.484812 7.761608 32 H 6.755736 7.926854 7.038666 8.875120 7.130133 33 H 5.723208 7.621678 7.212952 11.278967 8.074151 34 H 2.434003 4.182360 3.166883 7.098925 3.777573 35 H 2.118708 4.260796 4.329924 9.797964 5.699483 36 H 3.490090 1.080572 2.214744 6.603314 2.938666 37 H 4.825740 2.738938 2.728156 4.581989 2.162252 38 H 6.863402 5.067603 4.646843 2.672972 3.406876 39 H 6.183030 5.880964 4.632014 2.674366 3.407102 40 H 3.778392 4.032091 2.684988 4.592123 2.151267 41 H 4.886765 7.129958 6.270769 9.758809 6.901081 42 H 7.638065 10.050620 9.624590 13.925062 10.613601 43 H 6.513391 8.772978 8.661020 13.619684 9.866561 44 H 3.380905 5.137525 5.004485 9.876368 6.124296 45 H 2.551481 3.919062 3.530215 8.121906 4.474810 46 H 2.764012 4.793830 4.184733 8.567258 5.080352 47 H 2.689698 4.480443 4.392887 9.428289 5.578378 48 H 3.434274 5.703879 5.400163 10.235484 6.522634 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410343 1.401848 0.000000 24 C 2.788813 2.426637 1.400816 0.000000 25 C 2.414443 2.788841 2.410372 1.385662 0.000000 26 C 8.032121 9.073436 9.027723 7.919435 6.708619 27 C 8.698287 9.606272 9.361050 8.139344 7.054274 28 C 10.081122 10.989486 10.720254 9.476901 8.416104 29 C 10.841536 11.849552 11.706783 10.518247 9.376150 30 C 10.323194 11.431022 11.451017 10.357132 9.126247 31 C 8.969195 10.100722 10.181802 9.140071 7.877573 32 H 7.907850 8.355366 8.081506 7.314467 6.807743 33 H 9.094065 10.056782 10.111182 9.204743 8.148424 34 H 5.108034 6.001276 5.846108 4.728471 3.536360 35 H 6.800251 8.069704 8.398064 7.541418 6.166712 36 H 2.929088 4.249198 5.271645 5.285317 4.289157 37 H 1.085115 2.132957 3.388723 3.873695 3.402737 38 H 2.147124 1.084647 2.158165 3.408770 3.873457 39 H 3.873561 3.409088 2.157376 1.084758 2.148136 40 H 3.396121 3.873055 3.394138 2.143076 1.084239 41 H 8.250832 9.044172 8.667632 7.393891 6.410110 42 H 11.919016 12.916064 12.744536 11.535493 10.415257 43 H 11.053022 12.213053 12.316194 11.268323 10.004832 44 H 7.089753 8.247215 8.558179 7.780477 6.544580 45 H 5.416925 6.517022 6.813997 6.093811 4.903411 46 H 6.435933 7.422462 7.301210 6.145160 4.915462 47 H 6.774404 7.929880 8.084732 7.121060 5.809949 48 H 7.827310 8.929469 8.929060 7.817044 6.535520 26 27 28 29 30 26 C 0.000000 27 C 1.395016 0.000000 28 C 2.408717 1.386136 0.000000 29 C 2.826913 2.429183 1.385825 0.000000 30 C 2.444165 2.786304 2.382394 1.390766 0.000000 31 C 1.395923 2.380279 2.723487 2.395424 1.384911 32 H 5.628878 5.614793 6.438920 7.204919 7.216659 33 H 3.137066 3.645642 4.054345 4.055565 3.593549 34 H 3.193789 3.608975 4.993734 5.875501 5.632310 35 H 2.760739 4.038530 4.995601 5.051467 4.098354 36 H 7.295305 8.308721 9.595920 10.023926 9.208134 37 H 8.335280 9.142545 10.512148 11.158713 10.515941 38 H 10.052345 10.630659 12.015986 12.846572 12.381938 39 H 8.142635 8.177746 9.461313 10.595299 10.576062 40 H 5.888152 6.117375 7.456855 8.466109 8.308236 41 H 2.146653 1.082845 2.148289 3.405028 3.869070 42 H 3.910849 3.405408 2.147753 1.084143 2.164412 43 H 3.411357 3.870200 3.380389 2.164413 1.084436 44 H 2.737181 3.985172 4.922872 4.978632 4.045013 45 H 3.459613 4.486828 5.711387 6.133814 5.429341 46 H 3.321019 3.652003 4.734422 5.440231 5.223037 47 H 4.004809 4.724011 5.637152 5.958674 5.404858 48 H 2.663089 3.187521 3.925229 4.234641 3.847863 31 32 33 34 35 31 C 0.000000 32 H 6.478446 0.000000 33 H 3.098059 4.160875 0.000000 34 H 4.431965 4.999062 4.949512 0.000000 35 H 2.827251 7.117574 4.776544 3.481585 0.000000 36 H 7.848488 8.730735 8.547000 5.224539 5.204197 37 H 9.138822 8.368630 9.274990 5.637348 6.813412 38 H 11.035736 9.113066 10.900234 7.025512 8.938866 39 H 9.436121 7.364109 9.476091 5.015666 8.079813 40 H 7.118760 6.440590 7.555851 2.748958 5.624443 41 H 3.368687 5.270460 4.202677 3.168931 4.519436 42 H 3.389576 7.987162 4.822545 6.929523 6.058613 43 H 2.135528 8.007342 4.105394 6.553365 4.570182 44 H 2.801813 5.152559 2.686212 3.638687 2.562453 45 H 4.102454 4.592577 3.790855 2.551548 3.023018 46 H 4.246776 7.396821 6.232958 2.648084 3.061966 47 H 4.426223 8.581729 6.823273 3.882107 2.514116 48 H 3.064792 7.872283 5.721584 3.744492 2.475476 36 37 38 39 40 36 H 0.000000 37 H 2.308003 0.000000 38 H 4.709456 2.457723 0.000000 39 H 6.299742 4.958409 4.303999 0.000000 40 H 4.761088 4.299083 4.957682 2.473550 0.000000 41 H 8.206993 8.806063 10.090321 7.330314 5.428151 42 H 11.086940 12.241934 13.918336 11.571189 9.485091 43 H 9.719141 11.162388 13.132635 11.539622 9.228697 44 H 6.028897 7.102900 9.056206 8.294625 6.100016 45 H 4.824873 5.520758 7.337230 6.664594 4.589226 46 H 5.805105 6.871459 8.447777 6.372512 4.036475 47 H 5.370889 6.959851 8.859072 7.540426 5.153499 48 H 6.700388 8.106964 9.919023 8.082725 5.697457 41 42 43 44 45 41 H 0.000000 42 H 4.290147 0.000000 43 H 4.953039 2.523070 0.000000 44 H 4.470948 5.978418 4.523713 0.000000 45 H 4.562742 7.192710 6.079865 1.772959 0.000000 46 H 3.491052 6.395886 6.058462 4.762268 4.400840 47 H 4.892420 6.873175 5.985003 4.909326 4.821074 48 H 3.550332 5.131995 4.545712 4.414150 4.734534 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774612 1.771510 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306341 0.0724320 0.0656111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9818259808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.002033 0.000350 -0.000117 Rot= 1.000000 -0.000004 -0.000019 0.000051 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2206 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764281 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008513 -0.000005972 0.000003854 2 9 0.000008216 0.000004495 -0.000004013 3 9 0.000009876 -0.000001219 -0.000006802 4 8 0.000013530 0.000008855 -0.000015226 5 7 -0.000033740 0.000022300 -0.000010054 6 7 0.000013294 0.000021824 -0.000007026 7 7 0.000013605 -0.000007446 0.000010214 8 7 -0.000021537 0.000003337 -0.000014711 9 7 -0.000001456 0.000004425 -0.000005925 10 6 0.000028748 -0.000002320 0.000016655 11 6 -0.000018326 -0.000028948 0.000007489 12 6 0.000003546 -0.000025617 -0.000016752 13 6 -0.000016562 0.000032767 -0.000017948 14 6 -0.000000587 -0.000015469 -0.000001655 15 6 0.000007763 0.000000783 0.000004298 16 6 0.000027319 0.000002883 0.000006653 17 6 0.000003177 0.000014739 -0.000009068 18 6 0.000004251 -0.000015737 0.000016749 19 6 0.000003589 -0.000012792 0.000011959 20 6 0.000002385 0.000000995 -0.000003599 21 6 -0.000000982 -0.000003826 -0.000020540 22 6 0.000014851 -0.000006244 -0.000005577 23 6 -0.000007678 0.000005863 -0.000000606 24 6 -0.000003308 0.000000442 0.000005755 25 6 -0.000009761 0.000008570 0.000006353 26 6 -0.000000367 -0.000010027 0.000000518 27 6 0.000004843 0.000002483 -0.000001584 28 6 -0.000019920 0.000005256 0.000016972 29 6 0.000009596 -0.000000503 -0.000005298 30 6 0.000000955 0.000000951 -0.000001881 31 6 -0.000013465 0.000004020 0.000006522 32 1 0.000004159 0.000003056 0.000001066 33 1 -0.000003615 0.000003770 0.000002309 34 1 -0.000007326 -0.000017126 0.000026583 35 1 0.000002074 -0.000001816 0.000002133 36 1 0.000001100 0.000001453 0.000000090 37 1 -0.000001003 -0.000003124 0.000000910 38 1 0.000001748 -0.000001745 -0.000002148 39 1 -0.000002519 0.000000325 0.000002525 40 1 -0.000002225 -0.000000700 -0.000000989 41 1 0.000000168 0.000001204 -0.000003070 42 1 -0.000000793 0.000001192 0.000001976 43 1 0.000000324 0.000001027 -0.000000361 44 1 -0.000004095 0.000003857 -0.000002052 45 1 0.000005746 -0.000000298 0.000004603 46 1 -0.000002532 0.000000234 -0.000002722 47 1 -0.000004591 -0.000002920 -0.000000656 48 1 0.000000038 0.000002745 0.000004076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033740 RMS 0.000010310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032325 RMS 0.000006186 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= -1.30D-07 DEPred=-1.19D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.87D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00225 0.00302 0.00341 0.00713 0.00848 Eigenvalues --- 0.00946 0.01086 0.01301 0.01582 0.01616 Eigenvalues --- 0.01802 0.01879 0.02044 0.02071 0.02078 Eigenvalues --- 0.02140 0.02147 0.02173 0.02183 0.02183 Eigenvalues --- 0.02190 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02241 0.02249 0.02259 0.02268 0.02271 Eigenvalues --- 0.02389 0.02472 0.02499 0.02579 0.03120 Eigenvalues --- 0.04429 0.04639 0.04856 0.05129 0.05440 Eigenvalues --- 0.05577 0.05626 0.05730 0.05953 0.06565 Eigenvalues --- 0.07087 0.08324 0.08464 0.09615 0.12692 Eigenvalues --- 0.15293 0.15620 0.15780 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16017 0.16035 0.16135 0.16716 0.18239 Eigenvalues --- 0.18879 0.19616 0.20581 0.22006 0.22145 Eigenvalues --- 0.22576 0.22775 0.22912 0.23379 0.23690 Eigenvalues --- 0.23948 0.24596 0.24891 0.24975 0.25009 Eigenvalues --- 0.25045 0.25077 0.25249 0.25866 0.26105 Eigenvalues --- 0.27279 0.27642 0.29249 0.30143 0.30844 Eigenvalues --- 0.30947 0.32996 0.33997 0.34372 0.34463 Eigenvalues --- 0.34527 0.34587 0.34683 0.34791 0.35324 Eigenvalues --- 0.35419 0.35449 0.35452 0.35483 0.35497 Eigenvalues --- 0.35662 0.35835 0.35895 0.35969 0.36385 Eigenvalues --- 0.39215 0.39803 0.41036 0.41735 0.42444 Eigenvalues --- 0.43043 0.43398 0.45507 0.46491 0.46609 Eigenvalues --- 0.46824 0.46924 0.47004 0.47541 0.47711 Eigenvalues --- 0.47960 0.48132 0.50041 0.51099 0.52269 Eigenvalues --- 0.53624 0.54358 0.55769 0.56545 0.59763 Eigenvalues --- 0.63449 0.65965 1.26418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.51493343D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24108 0.03596 -0.12774 -0.08382 -0.27218 RFO-DIIS coefs: 0.03581 0.13080 0.02174 -0.00905 0.02740 Iteration 1 RMS(Cart)= 0.00053509 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27937 0.00001 0.00010 -0.00004 0.00007 3.27944 R2 3.23801 -0.00000 0.00001 -0.00001 0.00000 3.23801 R3 2.55740 -0.00001 -0.00001 -0.00000 -0.00002 2.55739 R4 2.53616 0.00001 0.00005 -0.00001 0.00004 2.53620 R5 2.64865 0.00001 -0.00001 0.00004 0.00003 2.64869 R6 1.84534 0.00003 -0.00018 0.00015 -0.00003 1.84531 R7 2.54805 0.00003 0.00000 0.00005 0.00005 2.54810 R8 2.54190 -0.00002 0.00000 -0.00005 -0.00004 2.54186 R9 2.72876 0.00001 0.00004 -0.00001 0.00003 2.72879 R10 2.49582 0.00000 -0.00002 0.00001 -0.00001 2.49581 R11 2.56472 -0.00000 0.00001 -0.00001 -0.00000 2.56471 R12 2.49574 0.00003 -0.00002 0.00006 0.00004 2.49578 R13 2.46418 -0.00002 -0.00005 -0.00000 -0.00005 2.46413 R14 2.60298 0.00000 0.00003 -0.00001 0.00002 2.60300 R15 2.19640 -0.00001 0.00001 -0.00001 -0.00000 2.19640 R16 2.04426 0.00000 -0.00001 0.00002 0.00001 2.04427 R17 2.04314 0.00000 -0.00001 0.00001 0.00000 2.04314 R18 2.93370 -0.00001 -0.00004 -0.00001 -0.00005 2.93364 R19 2.06235 0.00001 0.00001 0.00000 0.00001 2.06236 R20 2.06258 0.00000 -0.00001 0.00001 0.00001 2.06259 R21 2.95559 0.00000 -0.00006 0.00006 -0.00000 2.95559 R22 2.87917 0.00000 -0.00010 0.00005 -0.00004 2.87912 R23 2.89679 -0.00000 -0.00001 0.00000 -0.00001 2.89678 R24 2.84055 -0.00000 -0.00001 -0.00001 -0.00002 2.84052 R25 2.06669 -0.00000 -0.00000 -0.00001 -0.00001 2.06668 R26 2.06439 -0.00000 -0.00001 -0.00001 -0.00001 2.06438 R27 2.06545 0.00001 0.00000 0.00001 0.00002 2.06546 R28 2.06501 -0.00000 0.00001 -0.00001 -0.00001 2.06501 R29 2.59091 -0.00000 -0.00000 0.00000 -0.00000 2.59091 R30 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R31 2.77584 -0.00001 0.00002 -0.00003 -0.00000 2.77584 R32 2.70047 0.00001 -0.00001 0.00002 0.00001 2.70048 R33 2.64976 -0.00001 0.00000 -0.00003 -0.00003 2.64973 R34 2.64857 -0.00001 0.00002 -0.00004 -0.00001 2.64856 R35 2.61652 0.00001 0.00000 0.00001 0.00002 2.61653 R36 2.05057 0.00000 -0.00000 0.00000 -0.00000 2.05057 R37 2.64911 -0.00002 0.00000 -0.00004 -0.00003 2.64908 R38 2.04969 -0.00000 -0.00000 -0.00000 -0.00001 2.04968 R39 2.64716 -0.00001 0.00001 -0.00002 -0.00001 2.64715 R40 2.61852 0.00000 -0.00000 0.00001 0.00001 2.61853 R41 2.04990 -0.00000 -0.00000 -0.00001 -0.00001 2.04989 R42 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R44 2.63791 0.00001 -0.00003 0.00003 -0.00000 2.63791 R45 2.61942 -0.00001 -0.00002 -0.00000 -0.00002 2.61939 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61883 -0.00001 0.00001 -0.00001 -0.00000 2.61883 R48 2.62817 0.00000 -0.00001 0.00000 -0.00000 2.62816 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61710 0.00000 0.00001 0.00000 0.00002 2.61712 R51 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 A1 1.56459 -0.00000 -0.00000 -0.00002 -0.00003 1.56456 A2 1.85812 -0.00000 -0.00006 0.00010 0.00004 1.85816 A3 1.91400 -0.00002 0.00008 -0.00012 -0.00004 1.91396 A4 2.10986 0.00001 -0.00012 0.00012 -0.00001 2.10985 A5 2.25871 0.00001 0.00004 -0.00000 0.00004 2.25875 A6 1.78724 0.00003 -0.00013 0.00019 0.00006 1.78730 A7 1.78446 0.00001 -0.00009 0.00012 0.00003 1.78449 A8 1.96028 0.00001 0.00001 0.00001 0.00002 1.96031 A9 2.01078 -0.00003 0.00015 -0.00020 -0.00005 2.01072 A10 2.12130 0.00002 -0.00008 0.00012 0.00005 2.12135 A11 2.15108 0.00001 -0.00007 0.00008 0.00001 2.15109 A12 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A13 2.14579 -0.00000 0.00006 -0.00005 0.00001 2.14579 A14 2.20907 -0.00000 -0.00006 0.00004 -0.00002 2.20905 A15 1.96609 0.00002 0.00002 0.00003 0.00005 1.96614 A16 1.90043 -0.00000 -0.00002 0.00000 -0.00002 1.90041 A17 1.85784 -0.00001 -0.00004 -0.00003 -0.00007 1.85777 A18 1.92849 -0.00001 0.00005 -0.00005 -0.00000 1.92849 A19 1.91264 -0.00000 -0.00003 0.00004 0.00002 1.91266 A20 1.89594 0.00000 0.00002 0.00001 0.00002 1.89596 A21 1.91807 -0.00000 0.00002 -0.00007 -0.00005 1.91802 A22 1.92670 -0.00001 -0.00003 -0.00004 -0.00007 1.92663 A23 1.87133 0.00000 -0.00014 0.00014 -0.00000 1.87133 A24 1.90833 0.00000 0.00003 -0.00002 0.00001 1.90834 A25 1.91339 -0.00000 0.00009 -0.00003 0.00007 1.91346 A26 1.92578 0.00001 0.00002 0.00002 0.00004 1.92582 A27 1.94535 0.00000 -0.00002 0.00005 0.00002 1.94538 A28 1.92751 -0.00000 0.00001 -0.00006 -0.00005 1.92746 A29 1.88482 -0.00000 0.00004 -0.00002 0.00003 1.88485 A30 1.91095 0.00000 -0.00001 0.00003 0.00002 1.91097 A31 1.90357 -0.00000 -0.00006 0.00004 -0.00002 1.90355 A32 1.89053 0.00000 0.00004 -0.00005 -0.00000 1.89052 A33 1.92303 0.00000 0.00006 0.00001 0.00006 1.92310 A34 1.92693 0.00000 -0.00008 0.00005 -0.00003 1.92690 A35 1.93063 -0.00001 0.00004 -0.00006 -0.00002 1.93061 A36 1.89692 -0.00000 -0.00003 0.00002 -0.00001 1.89690 A37 1.89552 0.00000 0.00002 -0.00001 0.00000 1.89552 A38 1.88995 0.00000 -0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 -0.00001 0.00002 0.00000 1.98231 A40 2.14238 -0.00000 -0.00015 0.00009 -0.00006 2.14232 A41 2.15822 0.00000 0.00017 -0.00011 0.00006 2.15828 A42 1.92748 0.00000 -0.00001 0.00004 0.00003 1.92751 A43 2.10701 -0.00000 0.00003 -0.00003 0.00000 2.10701 A44 2.24843 -0.00000 -0.00002 -0.00001 -0.00003 2.24840 A45 1.99003 -0.00001 0.00001 -0.00004 -0.00003 1.99000 A46 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A47 2.20479 0.00001 -0.00001 0.00004 0.00003 2.20482 A48 2.11529 0.00000 0.00005 -0.00001 0.00004 2.11533 A49 2.09286 0.00000 -0.00004 0.00003 -0.00001 2.09285 A50 2.07504 -0.00001 -0.00001 -0.00002 -0.00003 2.07501 A51 2.10855 0.00000 0.00000 0.00001 0.00002 2.10857 A52 2.09826 -0.00000 0.00002 -0.00001 0.00001 2.09828 A53 2.07622 -0.00000 -0.00002 -0.00001 -0.00003 2.07619 A54 2.09037 0.00000 -0.00000 0.00002 0.00001 2.09038 A55 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0.00027 -1.10240 D62 0.98900 0.00000 0.00031 -0.00008 0.00023 0.98923 D63 2.36317 -0.00000 -0.00085 0.00000 -0.00085 2.36232 D64 -0.80541 -0.00000 -0.00083 -0.00001 -0.00084 -0.80625 D65 -1.77157 0.00000 -0.00088 0.00004 -0.00083 -1.77240 D66 1.34304 -0.00000 -0.00086 0.00003 -0.00083 1.34221 D67 0.30238 0.00000 -0.00093 0.00008 -0.00085 0.30153 D68 -2.86620 -0.00000 -0.00092 0.00008 -0.00084 -2.86704 D69 -0.01290 0.00000 -0.00002 0.00010 0.00009 -0.01282 D70 -3.13892 0.00000 0.00008 -0.00003 0.00005 -3.13887 D71 3.10364 0.00000 0.00009 0.00004 0.00013 3.10377 D72 -0.02238 -0.00000 0.00018 -0.00009 0.00010 -0.02228 D73 2.87261 0.00001 0.00060 0.00028 0.00088 2.87350 D74 -0.27055 0.00001 0.00058 0.00030 0.00087 -0.26968 D75 -0.28535 0.00001 0.00050 0.00042 0.00092 -0.28443 D76 2.85467 0.00001 0.00048 0.00043 0.00091 2.85558 D77 3.12943 0.00000 -0.00002 0.00006 0.00004 3.12948 D78 -0.03110 0.00000 0.00002 0.00005 0.00007 -0.03103 D79 -0.01060 0.00000 0.00000 0.00005 0.00005 -0.01055 D80 3.11205 0.00000 0.00004 0.00004 0.00008 3.11213 D81 -3.13257 -0.00000 0.00003 -0.00005 -0.00003 -3.13259 D82 0.00098 -0.00000 0.00006 -0.00007 -0.00001 0.00097 D83 0.00749 -0.00000 0.00001 -0.00004 -0.00003 0.00746 D84 3.14103 -0.00000 0.00004 -0.00005 -0.00001 3.14102 D85 0.00630 -0.00000 -0.00001 -0.00002 -0.00003 0.00627 D86 3.13846 -0.00000 0.00001 -0.00002 -0.00001 3.13845 D87 -3.11658 -0.00000 -0.00005 -0.00001 -0.00006 -3.11665 D88 0.01557 -0.00000 -0.00003 -0.00001 -0.00004 0.01553 D89 3.13950 0.00000 0.00002 -0.00001 0.00000 3.13950 D90 0.00122 -0.00000 0.00001 -0.00001 -0.00000 0.00122 D91 0.00730 -0.00000 -0.00000 -0.00001 -0.00001 0.00729 D92 -3.13097 -0.00000 -0.00001 -0.00002 -0.00002 -3.13100 D93 3.14063 -0.00000 -0.00001 0.00002 0.00001 3.14064 D94 0.00244 -0.00000 -0.00000 0.00000 0.00000 0.00244 D95 -0.00428 0.00000 -0.00000 0.00002 0.00002 -0.00427 D96 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 D97 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00014 D98 -3.13364 0.00000 -0.00004 0.00002 -0.00002 -3.13366 D99 3.13804 0.00000 -0.00001 0.00002 0.00001 3.13805 D100 0.00454 0.00000 -0.00004 0.00003 -0.00001 0.00453 D101 -3.12597 0.00000 -0.00007 0.00009 0.00002 -3.12596 D102 0.01413 0.00000 -0.00006 0.00009 0.00003 0.01416 D103 0.00007 -0.00000 0.00001 -0.00005 -0.00004 0.00003 D104 3.14017 -0.00000 0.00003 -0.00006 -0.00003 3.14014 D105 -0.01286 0.00000 0.00013 -0.00010 0.00003 -0.01283 D106 3.12584 -0.00000 0.00009 -0.00009 0.00000 3.12584 D107 -3.13851 0.00000 0.00005 0.00005 0.00009 -3.13842 D108 0.00018 0.00000 0.00000 0.00006 0.00006 0.00024 D109 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14119 D110 -0.00028 0.00000 -0.00003 0.00002 -0.00000 -0.00029 D111 0.00111 -0.00000 -0.00003 0.00001 -0.00002 0.00109 D112 -3.14037 0.00000 -0.00004 0.00003 -0.00002 -3.14039 D113 -3.14124 0.00000 0.00001 0.00002 0.00003 -3.14121 D114 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D115 0.00023 0.00000 0.00002 0.00001 0.00003 0.00026 D116 3.14147 -0.00000 0.00001 -0.00001 0.00001 3.14148 D117 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 D118 -3.14079 -0.00000 -0.00002 -0.00001 -0.00004 -3.14083 D119 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D120 0.00116 -0.00000 -0.00001 0.00000 -0.00001 0.00114 D121 3.13851 -0.00000 -0.00005 -0.00002 -0.00007 3.13845 D122 -0.00023 -0.00000 -0.00000 -0.00003 -0.00004 -0.00027 D123 -0.00384 -0.00000 -0.00003 -0.00001 -0.00004 -0.00388 D124 3.14060 0.00000 0.00001 -0.00002 -0.00001 3.14059 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003465 0.000006 NO RMS Displacement 0.000535 0.000004 NO Predicted change in Energy=-4.386281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963721 7.973968 6.691129 2 9 0 -2.003527 10.811050 2.800829 3 9 0 2.378798 9.373618 -0.043511 4 8 0 1.082051 8.428494 4.470227 5 7 0 1.113346 11.198596 5.093767 6 7 0 2.113281 10.926363 5.956432 7 7 0 2.705692 12.605407 4.562564 8 7 0 -0.487767 7.381198 6.489843 9 7 0 3.762498 4.214231 11.975590 10 6 0 3.041573 11.794722 5.597907 11 6 0 1.484047 12.196527 4.271578 12 6 0 -0.111018 10.433257 5.112827 13 6 0 -0.055821 9.193674 4.179881 14 6 0 -1.351341 8.339664 4.376056 15 6 0 -1.360753 7.115001 3.454146 16 6 0 -1.473377 7.892062 5.805808 17 6 0 -2.183427 7.277170 8.048198 18 6 0 -0.863573 7.033163 7.768518 19 6 0 2.979278 4.695153 11.264125 20 6 0 0.123914 6.440268 8.680134 21 6 0 -0.113755 6.366598 10.060057 22 6 0 0.816485 5.793151 10.910325 23 6 0 2.015149 5.285563 10.390048 24 6 0 2.268104 5.361330 9.014351 25 6 0 1.328272 5.934112 8.172504 26 6 0 0.064272 9.648561 2.730774 27 6 0 1.180876 9.296000 1.972507 28 6 0 1.292687 9.728707 0.660409 29 6 0 0.325483 10.512745 0.051880 30 6 0 -0.793160 10.871731 0.796185 31 6 0 -0.902856 10.438660 2.107071 32 1 0 3.993937 11.848081 6.108206 33 1 0 0.840351 12.590169 3.497199 34 1 0 0.910717 7.991707 5.326616 35 1 0 -2.211772 8.971782 4.139123 36 1 0 -2.733517 7.069110 8.954698 37 1 0 -1.026685 6.776384 10.479708 38 1 0 0.625798 5.742943 11.976894 39 1 0 3.196257 4.969040 8.612693 40 1 0 1.518904 5.987065 7.106470 41 1 0 1.956709 8.685056 2.416786 42 1 0 0.447606 10.832401 -0.976841 43 1 0 -1.582467 11.483033 0.372740 44 1 0 -0.939829 11.085696 4.832729 45 1 0 -0.256282 10.108444 6.144676 46 1 0 -0.476985 6.499247 3.636319 47 1 0 -2.252638 6.509384 3.634171 48 1 0 -1.361172 7.422724 2.405615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909729 0.000000 3 F 8.709588 5.418603 0.000000 4 O 4.637593 4.240784 4.790475 0.000000 5 N 5.438039 3.888786 5.596744 2.839585 0.000000 6 N 5.918815 5.188375 6.203293 3.084087 1.348396 7 N 7.623861 5.338555 5.636244 4.482336 2.190174 8 N 2.553868 5.260251 7.407540 2.764056 4.368651 9 N 9.343617 12.686264 13.152669 9.015281 10.156714 10 C 7.201171 5.851862 6.174675 4.054983 2.080285 11 C 6.592941 4.030611 5.233488 3.794619 1.345095 12 C 4.083755 3.011586 5.823216 2.419798 1.444013 13 C 4.031121 2.882923 4.878196 1.401625 2.494363 14 C 2.844832 3.002404 5.874996 2.436833 3.842301 15 C 3.712868 3.807986 5.596356 2.953807 5.048293 16 C 1.735405 4.222729 7.158826 2.932873 4.258086 17 C 1.713482 6.328945 9.522854 4.979032 5.913962 18 C 2.540965 6.344278 8.776019 4.075675 5.330416 19 C 8.184262 11.569784 12.251989 7.980874 9.156952 20 C 3.980184 7.628627 9.475813 4.753355 6.040090 21 C 4.696341 8.718990 10.832225 6.076805 7.036904 22 C 6.070217 9.944632 11.629579 6.963506 7.946025 23 C 6.760079 10.211611 11.211762 6.767050 7.989230 24 C 6.292474 9.303447 9.907350 5.609214 7.125876 25 C 4.977619 7.983752 8.968651 4.470952 6.102425 26 C 5.259031 2.373200 3.623436 2.355872 3.014448 27 C 6.418010 3.622419 2.346353 2.645929 3.656049 28 C 7.587207 4.076505 1.342099 4.031084 4.674120 29 C 7.832233 3.615245 2.350066 4.943510 5.148956 30 C 6.918001 2.342492 3.607042 4.794206 4.712835 31 C 5.597809 1.353311 4.065535 3.683088 3.682788 32 H 7.984833 6.927030 6.824607 4.780756 3.122294 33 H 6.780964 3.426053 5.024904 4.280741 2.135423 34 H 4.107735 4.777145 5.736132 0.976494 3.221710 35 H 2.841443 2.284141 6.223282 3.354707 4.114177 36 H 2.448572 7.239136 10.602561 6.042926 6.837967 37 H 4.420367 8.729142 11.361385 6.579520 7.289996 38 H 6.767675 10.807369 12.678523 7.985637 8.796549 39 H 7.118099 9.743951 9.746713 5.796353 7.451759 40 H 4.920794 7.363212 7.958040 3.619557 5.601384 41 H 6.556393 4.511186 2.589467 2.246658 3.767674 42 H 8.865978 4.503254 2.593965 5.987641 6.117973 43 H 7.358223 2.554305 4.507162 5.763616 5.443934 44 H 4.151222 2.309870 6.141841 3.358590 2.072779 45 H 3.490677 3.837686 6.765890 2.723443 2.041744 46 H 4.206010 4.649733 5.473450 2.616866 5.170801 47 H 3.463472 4.388718 6.571102 3.937274 5.953905 48 H 4.608434 3.471248 4.877661 3.353138 5.254199 6 7 8 9 10 6 N 0.000000 7 N 2.261196 0.000000 8 N 4.429241 6.419108 0.000000 9 N 9.165310 11.246405 7.628096 0.000000 10 C 1.320725 1.357188 5.721100 9.932695 0.000000 11 C 2.201813 1.320709 5.656513 11.325201 2.084822 12 C 2.429471 3.599289 3.369448 10.038821 3.468101 13 C 3.295959 4.405941 2.967755 10.007372 4.286035 14 C 4.603499 5.889895 2.476391 10.046067 5.720843 15 C 5.732088 6.921641 3.169924 10.357470 6.773181 16 C 4.700402 6.420739 1.303961 8.888590 5.971495 17 C 6.012802 8.027654 2.305332 7.756290 7.328904 18 C 5.225163 7.353074 1.377451 6.859035 6.529485 19 C 8.231010 10.371011 6.482977 1.162284 9.083710 20 C 5.612591 7.850407 2.461072 5.390229 6.832499 21 C 6.526169 8.780345 3.730379 4.829833 7.702689 22 C 7.250697 9.501053 4.874795 3.508100 8.318153 23 C 7.175319 9.381712 5.086047 2.591317 8.147841 24 C 6.351727 8.513903 4.248274 3.509699 7.325223 25 C 5.518132 7.709418 2.867647 4.831865 6.626515 26 C 4.029403 4.367550 4.424509 11.343520 4.657336 27 C 4.404444 4.470530 5.182389 11.513072 4.780098 28 C 5.491413 5.049633 6.531701 12.827422 5.630800 29 C 6.183125 5.512794 7.205229 13.916149 6.307061 30 C 5.922713 5.425237 6.685419 13.786059 6.213986 31 C 4.914522 4.872972 5.359951 12.565697 5.439059 32 H 2.099873 2.149913 6.339114 9.630962 1.081780 33 H 3.230546 2.148193 6.152495 12.271039 3.145010 34 H 3.233425 5.009186 1.918743 8.161546 4.367731 35 H 5.082232 6.128946 3.320848 10.942413 6.139599 36 H 6.881820 8.917758 3.349075 7.711961 8.182367 37 H 6.895051 9.106082 4.071272 5.633699 8.097310 38 H 8.082475 10.314633 5.833664 3.489391 9.118743 39 H 6.611978 8.657846 4.888459 3.492770 7.463431 40 H 5.106127 7.189045 2.520032 5.646679 6.190571 41 H 4.192502 4.531499 4.925982 10.706068 4.578917 42 H 7.131170 6.239191 8.278713 14.918249 7.133164 43 H 6.719081 6.099398 7.445964 14.697968 6.984359 44 H 3.257234 3.958829 4.083344 10.970387 4.115796 45 H 2.513813 4.184637 2.758731 9.213680 3.744107 46 H 5.629544 6.947845 2.986729 9.630055 6.653581 47 H 6.630525 7.912550 3.468385 10.537024 7.734322 48 H 6.079113 6.931956 4.176779 11.319490 6.977769 11 12 13 14 15 11 C 0.000000 12 C 2.522113 0.000000 13 C 3.375903 1.552418 0.000000 14 C 4.788082 2.542511 1.564030 0.000000 15 C 5.880730 3.914573 2.559379 1.532908 0.000000 16 C 5.443219 2.965454 2.519384 1.503140 2.479278 17 C 7.205088 4.782485 4.812855 3.912274 4.669947 18 C 6.663351 4.379461 4.265981 3.667924 4.343696 19 C 10.363494 8.961820 8.923846 8.915279 9.256743 20 C 7.376980 5.359555 5.278809 4.930433 5.474527 21 C 8.369440 6.404125 6.524737 6.142677 6.764109 22 C 9.247801 7.483437 7.591005 7.340359 7.879230 23 C 9.245494 7.672575 7.624200 7.538494 7.927818 24 C 8.356348 6.826900 6.592389 6.594288 6.867303 25 C 7.379656 5.628098 5.336806 5.232592 5.557720 26 C 3.298783 2.514090 1.523566 2.534585 2.995478 27 C 3.713583 3.581055 2.532270 3.619910 3.662224 28 C 4.378047 4.721314 3.806759 4.767217 4.655875 29 C 4.688629 5.080358 4.350371 5.121769 5.095436 30 C 4.361091 4.392149 3.848239 4.420227 4.636803 31 C 3.670490 3.108313 2.562031 3.123334 3.615383 32 H 3.129562 4.454566 5.211991 6.624298 7.623568 33 H 1.081186 2.857906 3.578457 4.862375 5.901201 34 H 4.372908 2.655338 1.921958 2.478214 3.071536 35 H 4.906689 2.738097 2.167722 1.093641 2.154312 36 H 8.124645 5.740641 5.872198 4.948604 5.669449 37 H 8.615253 6.558550 6.817161 6.309026 7.041646 38 H 10.087478 8.346098 8.553687 8.271927 8.858113 39 H 8.603110 7.283186 6.933496 7.070421 7.209861 40 H 6.826070 5.138082 4.618119 4.607406 4.785827 41 H 3.999261 3.821039 2.723504 3.860211 3.814019 42 H 5.520956 6.128249 5.434211 6.172799 6.059940 43 H 5.011340 5.073029 4.697461 5.095167 5.350133 44 H 2.724703 1.091356 2.188019 2.813998 4.224226 45 H 3.301110 1.091475 2.176558 2.730522 4.173668 46 H 6.058729 4.217872 2.780787 2.167682 1.092422 47 H 6.834669 4.708476 3.511299 2.170866 1.092996 48 H 5.862276 4.237357 2.826345 2.173365 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431168 0.000000 18 C 2.227510 1.371048 0.000000 19 C 7.735604 6.607762 5.696758 0.000000 20 C 3.594550 2.534476 1.468910 4.227947 0.000000 21 C 4.719560 3.026593 2.501537 3.716229 1.402178 22 C 5.975365 4.403812 3.772423 2.451213 2.423256 23 C 6.322887 5.203729 4.267735 1.429034 2.798914 24 C 5.540580 4.941662 3.762250 2.451742 2.423502 25 C 4.157409 3.761820 2.485016 3.717386 1.401557 26 C 3.860762 6.241044 5.751528 10.288419 6.759554 27 C 4.869322 7.232442 6.549347 10.523126 7.366453 28 C 6.123684 8.524836 7.901939 11.858332 8.746190 29 C 6.573550 8.983578 8.547974 12.907417 9.543189 30 C 5.868343 8.212515 7.959460 12.726317 9.090409 31 C 4.526733 6.850684 6.606886 11.485228 7.761865 32 H 6.755224 7.925694 7.038145 8.875664 7.129960 33 H 5.723218 7.621206 7.213033 11.279690 8.074489 34 H 2.433815 4.182260 3.166986 7.099311 3.777844 35 H 2.118693 4.260678 4.329941 9.798071 5.699541 36 H 3.490088 1.080569 2.214724 6.603419 2.938663 37 H 4.825931 2.738810 2.728202 4.581983 2.162248 38 H 6.863494 5.067568 4.646861 2.672971 3.406872 39 H 6.182891 5.881081 4.632003 2.674356 3.407103 40 H 3.778158 4.032180 2.684926 4.592147 2.151234 41 H 4.886696 7.129913 6.270868 9.759117 6.901285 42 H 7.638069 10.050538 9.624693 13.925387 10.613801 43 H 6.513463 8.772861 8.661160 13.620099 9.866814 44 H 3.380955 5.137183 5.004768 9.877312 6.124874 45 H 2.551176 3.918341 3.530301 8.122888 4.475333 46 H 2.763949 4.793932 4.184446 8.566442 5.079825 47 H 2.689806 4.480839 4.392798 9.427649 5.578039 48 H 3.434266 5.704036 5.400009 10.234859 6.522291 21 22 23 24 25 21 C 0.000000 22 C 1.384610 0.000000 23 C 2.410345 1.401830 0.000000 24 C 2.788784 2.426599 1.400810 0.000000 25 C 2.414403 2.788810 2.410377 1.385666 0.000000 26 C 8.032519 9.073867 9.028075 7.919631 6.708744 27 C 8.698616 9.606629 9.361336 8.139487 7.054358 28 C 10.081431 10.989820 10.720511 9.477013 8.416162 29 C 10.841913 11.849957 11.707097 10.518400 9.376246 30 C 10.323621 11.431481 11.451379 10.357322 9.126370 31 C 8.969636 10.101197 10.182184 9.140284 7.877713 32 H 7.908029 8.355761 8.081857 7.314515 6.807505 33 H 9.094738 10.057558 10.111814 9.205084 8.148597 34 H 5.108423 6.001694 5.846480 4.728717 3.536541 35 H 6.800450 8.069895 8.398162 7.541386 6.166645 36 H 2.928907 4.249125 5.271726 5.285479 4.289310 37 H 1.085114 2.132945 3.388708 3.873665 3.402710 38 H 2.147125 1.084644 2.158141 3.408733 3.873423 39 H 3.873526 3.409044 2.157358 1.084753 2.148138 40 H 3.396070 3.873023 3.394149 2.143095 1.084238 41 H 8.251161 9.044525 8.667922 7.394051 6.410219 42 H 11.919381 12.916456 12.744833 11.535629 10.415340 43 H 11.053468 12.213535 12.316572 11.268522 10.004961 44 H 7.090646 8.248203 8.559044 7.781078 6.545013 45 H 5.417743 6.517975 6.814892 6.094477 4.903870 46 H 6.435366 7.421779 7.300453 6.144396 4.914804 47 H 6.774011 7.929371 8.084159 7.120497 5.809503 48 H 7.827001 8.929042 8.928503 7.816417 6.534989 26 27 28 29 30 26 C 0.000000 27 C 1.395018 0.000000 28 C 2.408701 1.386124 0.000000 29 C 2.826928 2.429192 1.385823 0.000000 30 C 2.444171 2.786302 2.382372 1.390764 0.000000 31 C 1.395923 2.380278 2.723467 2.395436 1.384920 32 H 5.629139 5.615197 6.439487 7.205537 7.217140 33 H 3.137318 3.645847 4.054621 4.055984 3.594004 34 H 3.193749 3.608907 4.993652 5.875455 5.632277 35 H 2.760770 4.038490 4.995560 5.051513 4.098476 36 H 7.295095 8.308580 9.595780 10.023785 9.207945 37 H 8.335799 9.142989 10.512579 11.159226 10.516511 38 H 10.052855 10.631090 12.016401 12.847068 12.382494 39 H 8.142740 8.177800 9.461333 10.595354 10.576153 40 H 5.888057 6.117261 7.456726 8.466007 8.308146 41 H 2.146683 1.082844 2.148253 3.405014 3.869066 42 H 3.910861 3.405417 2.147764 1.084141 2.164409 43 H 3.411358 3.870198 3.380373 2.164413 1.084436 44 H 2.737113 3.985131 4.922783 4.978534 4.044870 45 H 3.459620 4.486923 5.711452 6.133846 5.429290 46 H 3.321317 3.652205 4.734680 5.440618 5.223500 47 H 4.004826 4.723915 5.637077 5.958726 5.405027 48 H 2.663075 3.187279 3.925082 4.234749 3.848189 31 32 33 34 35 31 C 0.000000 32 H 6.478745 0.000000 33 H 3.098422 4.160908 0.000000 34 H 4.431941 4.998875 4.949503 0.000000 35 H 2.827407 7.117668 4.777054 3.481469 0.000000 36 H 7.848260 8.729245 8.546281 5.224424 5.204050 37 H 9.139401 8.368918 9.275847 5.637809 6.813752 38 H 11.036302 9.113648 10.901181 7.025974 8.939119 39 H 9.436238 7.364099 9.476296 5.015825 8.079699 40 H 7.118681 6.440018 7.555677 2.748883 5.624200 41 H 3.368703 5.270826 4.202791 3.168903 4.519390 42 H 3.389586 7.987863 4.822969 6.929472 6.058653 43 H 2.135530 8.007816 4.105855 6.553336 4.570345 44 H 2.801648 5.152681 2.686283 3.638848 2.562725 45 H 4.102360 4.592606 3.790870 2.551800 3.022943 46 H 4.247228 7.396580 6.233303 2.647689 3.061980 47 H 4.426416 8.581506 6.823584 3.881813 2.513971 48 H 3.065135 7.872113 5.721953 3.743991 2.475510 36 37 38 39 40 36 H 0.000000 37 H 2.307513 0.000000 38 H 4.709287 2.457695 0.000000 39 H 6.299959 4.958374 4.303956 0.000000 40 H 4.761287 4.299044 4.957647 2.473580 0.000000 41 H 8.206936 8.806496 10.090739 7.330383 5.428072 42 H 11.086810 12.242439 13.918821 11.571225 9.484982 43 H 9.718932 11.162985 13.133220 11.539720 9.228612 44 H 6.028342 7.103949 9.057334 8.295108 6.100107 45 H 4.823947 5.521652 7.338285 6.665178 4.589345 46 H 5.805328 6.871022 8.447089 6.371698 4.035821 47 H 5.371457 6.959570 8.858547 7.539814 5.153078 48 H 6.700661 8.106825 9.918624 8.081989 5.696841 41 42 43 44 45 41 H 0.000000 42 H 4.290126 0.000000 43 H 4.953035 2.523070 0.000000 44 H 4.470993 5.978313 4.523534 0.000000 45 H 4.562951 7.192744 6.079762 1.772982 0.000000 46 H 3.491116 6.396275 6.058974 4.762472 4.400780 47 H 4.892257 6.873225 5.985253 4.909445 4.820924 48 H 3.549921 5.132113 4.546170 4.414270 4.734390 46 47 48 46 H 0.000000 47 H 1.775683 0.000000 48 H 1.774607 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306450 0.0724255 0.0656113 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694266857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.001291 0.000210 -0.000061 Rot= 1.000000 -0.000003 -0.000016 0.000029 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2816 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2631 497. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764285 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006551 -0.000004592 0.000006909 2 9 0.000002380 -0.000001407 -0.000000738 3 9 -0.000001431 0.000002227 -0.000000578 4 8 0.000012094 0.000011412 -0.000027778 5 7 -0.000006374 0.000006287 0.000005546 6 7 0.000000730 0.000000662 0.000003798 7 7 -0.000002223 0.000003538 0.000004097 8 7 0.000002402 0.000001932 -0.000007519 9 7 -0.000003558 0.000002392 -0.000005425 10 6 0.000000758 -0.000003161 -0.000002005 11 6 0.000004763 -0.000010614 -0.000004508 12 6 0.000004471 0.000001664 -0.000004254 13 6 0.000004320 0.000010105 -0.000007015 14 6 0.000004673 -0.000014040 -0.000005213 15 6 -0.000002055 -0.000000220 0.000003805 16 6 -0.000018362 0.000000981 0.000006695 17 6 -0.000000808 0.000009374 -0.000007204 18 6 0.000002333 -0.000008077 0.000009214 19 6 0.000003228 -0.000006483 0.000007373 20 6 0.000003179 0.000001625 -0.000009226 21 6 -0.000001411 -0.000003697 -0.000003923 22 6 -0.000000793 0.000000822 -0.000003722 23 6 0.000000723 -0.000000340 -0.000001611 24 6 -0.000004777 0.000001722 -0.000001419 25 6 -0.000001969 0.000004914 0.000002665 26 6 0.000000794 0.000000670 -0.000001660 27 6 0.000002577 -0.000000411 0.000000254 28 6 -0.000001860 0.000001278 -0.000001970 29 6 0.000006052 0.000000103 0.000000445 30 6 -0.000001526 0.000001039 0.000003812 31 6 -0.000008106 0.000006357 -0.000004854 32 1 -0.000000165 0.000000555 0.000000710 33 1 -0.000001217 0.000000644 0.000000622 34 1 -0.000005200 -0.000019684 0.000036843 35 1 0.000000850 0.000004191 0.000001621 36 1 -0.000002907 0.000000223 -0.000000805 37 1 -0.000000232 -0.000003203 0.000001891 38 1 -0.000000417 -0.000001586 0.000000081 39 1 0.000000288 -0.000000534 -0.000000657 40 1 0.000001660 -0.000003063 -0.000000245 41 1 -0.000001737 0.000001112 0.000001171 42 1 0.000000436 0.000000806 0.000000919 43 1 0.000000294 0.000000938 -0.000000515 44 1 -0.000001874 0.000000876 0.000003578 45 1 0.000001688 -0.000001395 0.000002294 46 1 0.000001156 0.000001830 -0.000000893 47 1 0.000000487 0.000000000 -0.000001385 48 1 0.000000114 0.000002229 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036843 RMS 0.000005997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042095 RMS 0.000003611 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= -4.06D-08 DEPred=-4.39D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 3.14D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00323 0.00350 0.00605 0.00795 Eigenvalues --- 0.00953 0.01063 0.01311 0.01604 0.01619 Eigenvalues --- 0.01802 0.01876 0.02045 0.02064 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02184 Eigenvalues --- 0.02192 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02244 0.02257 0.02266 0.02268 0.02284 Eigenvalues --- 0.02393 0.02473 0.02506 0.02684 0.03156 Eigenvalues --- 0.04432 0.04703 0.04852 0.05156 0.05463 Eigenvalues --- 0.05584 0.05623 0.05844 0.05959 0.06542 Eigenvalues --- 0.07024 0.08319 0.08472 0.09606 0.12705 Eigenvalues --- 0.15293 0.15715 0.15884 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16018 0.16056 0.16244 0.16723 0.18254 Eigenvalues --- 0.18985 0.19674 0.20854 0.22038 0.22369 Eigenvalues --- 0.22720 0.22922 0.23367 0.23473 0.23953 Eigenvalues --- 0.24227 0.24633 0.24828 0.24962 0.24999 Eigenvalues --- 0.25016 0.25160 0.25316 0.25844 0.26252 Eigenvalues --- 0.27405 0.27886 0.29276 0.30256 0.30838 Eigenvalues --- 0.31575 0.33308 0.34040 0.34424 0.34469 Eigenvalues --- 0.34529 0.34586 0.34699 0.34797 0.35325 Eigenvalues --- 0.35419 0.35452 0.35470 0.35484 0.35497 Eigenvalues --- 0.35661 0.35833 0.35937 0.36014 0.36414 Eigenvalues --- 0.39672 0.39925 0.41023 0.41734 0.42452 Eigenvalues --- 0.43041 0.43341 0.45515 0.46423 0.46589 Eigenvalues --- 0.46768 0.46911 0.47058 0.47564 0.47738 Eigenvalues --- 0.47994 0.48170 0.49760 0.51239 0.52508 Eigenvalues --- 0.53341 0.54325 0.55483 0.58477 0.59935 Eigenvalues --- 0.63256 0.66654 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.79165710D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44272 -0.23820 -0.22157 -0.01524 -0.00318 RFO-DIIS coefs: 0.03548 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034718 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 -0.00000 0.00004 -0.00002 0.00002 3.27946 R2 3.23801 -0.00001 0.00001 -0.00003 -0.00002 3.23799 R3 2.55739 -0.00000 -0.00001 0.00000 -0.00001 2.55737 R4 2.53620 -0.00000 0.00003 -0.00001 0.00001 2.53621 R5 2.64869 0.00001 0.00002 0.00001 0.00003 2.64872 R6 1.84531 0.00004 -0.00001 0.00006 0.00005 1.84536 R7 2.54810 0.00000 0.00003 -0.00001 0.00002 2.54812 R8 2.54186 -0.00000 -0.00004 0.00001 -0.00002 2.54184 R9 2.72879 -0.00000 0.00001 -0.00001 0.00000 2.72879 R10 2.49581 -0.00000 -0.00001 0.00000 -0.00000 2.49580 R11 2.56471 -0.00000 0.00000 -0.00000 0.00000 2.56472 R12 2.49578 -0.00000 0.00002 -0.00001 0.00001 2.49579 R13 2.46413 -0.00000 -0.00003 0.00001 -0.00003 2.46410 R14 2.60300 -0.00000 0.00002 -0.00000 0.00001 2.60302 R15 2.19640 -0.00001 0.00000 -0.00001 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 0.00000 2.04427 R17 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04315 R18 2.93364 0.00000 -0.00005 0.00004 -0.00001 2.93363 R19 2.06236 0.00000 0.00000 0.00000 0.00001 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95559 0.00001 -0.00002 0.00005 0.00003 2.95562 R22 2.87912 0.00001 -0.00006 0.00005 -0.00001 2.87912 R23 2.89678 -0.00000 -0.00001 -0.00001 -0.00002 2.89676 R24 2.84052 0.00000 -0.00002 0.00001 -0.00000 2.84052 R25 2.06668 0.00000 -0.00000 0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 -0.00001 0.00000 -0.00000 2.06437 R27 2.06546 -0.00000 0.00001 -0.00001 0.00000 2.06547 R28 2.06501 -0.00000 -0.00000 0.00000 -0.00000 2.06500 R29 2.59091 0.00000 -0.00001 0.00001 0.00000 2.59091 R30 2.04198 0.00000 -0.00000 0.00001 0.00000 2.04198 R31 2.77584 -0.00001 0.00000 -0.00002 -0.00002 2.77582 R32 2.70048 0.00000 0.00001 0.00000 0.00001 2.70049 R33 2.64973 -0.00000 -0.00002 0.00001 -0.00001 2.64972 R34 2.64856 -0.00000 -0.00001 0.00000 -0.00001 2.64855 R35 2.61653 -0.00000 0.00001 -0.00001 0.00000 2.61653 R36 2.05057 -0.00000 -0.00000 0.00000 -0.00000 2.05057 R37 2.64908 -0.00000 -0.00002 0.00001 -0.00001 2.64906 R38 2.04968 0.00000 -0.00001 0.00000 -0.00000 2.04968 R39 2.64715 -0.00000 -0.00001 0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00001 -0.00001 -0.00000 2.61853 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04988 R42 2.04891 0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63791 0.00001 -0.00001 0.00002 0.00001 2.63792 R45 2.61939 0.00000 -0.00002 0.00001 -0.00001 2.61939 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61883 -0.00000 0.00000 -0.00001 -0.00001 2.61882 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61712 -0.00000 0.00001 -0.00001 0.00000 2.61712 R51 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 A1 1.56456 -0.00000 -0.00002 0.00001 -0.00001 1.56455 A2 1.85816 0.00000 -0.00003 0.00005 0.00001 1.85817 A3 1.91396 0.00000 -0.00001 0.00001 0.00000 1.91397 A4 2.10985 0.00000 -0.00002 0.00001 -0.00002 2.10983 A5 2.25875 -0.00000 0.00003 -0.00002 0.00001 2.25876 A6 1.78730 -0.00000 0.00002 -0.00002 -0.00001 1.78729 A7 1.78449 -0.00000 0.00001 -0.00001 -0.00001 1.78448 A8 1.96031 -0.00000 0.00003 -0.00002 0.00001 1.96031 A9 2.01072 0.00000 -0.00002 0.00002 0.00000 2.01073 A10 2.12135 0.00000 0.00002 -0.00002 0.00001 2.12135 A11 2.15109 -0.00000 -0.00000 -0.00001 -0.00001 2.15108 A12 1.92830 0.00000 0.00001 -0.00000 0.00000 1.92830 A13 2.14579 -0.00000 -0.00000 0.00000 -0.00000 2.14579 A14 2.20905 0.00000 -0.00001 0.00000 -0.00001 2.20904 A15 1.96614 -0.00000 -0.00000 0.00000 0.00000 1.96614 A16 1.90041 0.00000 -0.00002 0.00002 -0.00000 1.90041 A17 1.85777 -0.00000 -0.00003 0.00000 -0.00003 1.85774 A18 1.92849 0.00000 0.00000 0.00001 0.00001 1.92850 A19 1.91266 0.00000 0.00003 -0.00001 0.00002 1.91268 A20 1.89596 -0.00000 0.00002 -0.00002 0.00000 1.89596 A21 1.91802 -0.00000 -0.00002 0.00000 -0.00002 1.91800 A22 1.92663 -0.00000 -0.00006 0.00002 -0.00004 1.92660 A23 1.87133 0.00000 -0.00001 0.00003 0.00002 1.87135 A24 1.90834 0.00000 0.00001 -0.00001 0.00000 1.90834 A25 1.91346 -0.00000 0.00003 -0.00001 0.00002 1.91348 A26 1.92582 -0.00000 0.00004 -0.00003 0.00001 1.92584 A27 1.94538 -0.00000 -0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 -0.00010 0.00008 -0.00002 1.92744 A29 1.88485 -0.00000 0.00005 -0.00006 -0.00000 1.88484 A30 1.91097 0.00000 0.00004 -0.00001 0.00003 1.91100 A31 1.90355 0.00000 -0.00000 0.00001 0.00001 1.90356 A32 1.89052 -0.00000 0.00001 -0.00003 -0.00001 1.89051 A33 1.92310 -0.00000 0.00004 -0.00002 0.00002 1.92312 A34 1.92690 0.00000 -0.00002 0.00002 0.00000 1.92690 A35 1.93061 -0.00000 -0.00002 -0.00001 -0.00003 1.93058 A36 1.89690 0.00000 -0.00000 0.00001 0.00001 1.89691 A37 1.89552 0.00000 0.00001 -0.00000 0.00000 1.89552 A38 1.88995 0.00000 -0.00000 0.00000 -0.00000 1.88995 A39 1.98231 0.00000 -0.00000 0.00001 0.00000 1.98231 A40 2.14232 0.00001 -0.00004 0.00005 0.00001 2.14233 A41 2.15828 -0.00002 0.00005 -0.00006 -0.00001 2.15827 A42 1.92751 0.00000 0.00003 -0.00001 0.00002 1.92753 A43 2.10701 -0.00000 0.00001 -0.00002 -0.00002 2.10700 A44 2.24840 0.00000 -0.00003 0.00003 -0.00000 2.24840 A45 1.99000 -0.00000 -0.00003 0.00001 -0.00002 1.98998 A46 2.08826 -0.00000 0.00001 -0.00003 -0.00002 2.08824 A47 2.20482 0.00001 0.00002 0.00002 0.00003 2.20486 A48 2.11533 -0.00000 0.00002 -0.00002 0.00001 2.11534 A49 2.09285 0.00000 -0.00000 0.00001 0.00001 2.09285 A50 2.07501 -0.00000 -0.00002 0.00001 -0.00001 2.07499 A51 2.10857 0.00000 0.00001 -0.00000 0.00001 2.10857 A52 2.09828 0.00000 0.00001 0.00002 0.00002 2.09830 A53 2.07619 -0.00000 -0.00002 -0.00001 -0.00003 2.07616 A54 2.09038 0.00000 0.00001 -0.00000 0.00001 2.09039 A55 2.10007 -0.00000 -0.00000 -0.00000 -0.00001 2.10007 A56 2.09269 -0.00000 -0.00000 0.00000 -0.00000 2.09269 A57 2.09379 0.00000 0.00001 -0.00000 0.00001 2.09380 A58 2.09579 0.00000 0.00000 0.00000 0.00001 2.09579 A59 2.09360 -0.00000 -0.00001 -0.00000 -0.00001 2.09358 A60 2.09039 0.00000 0.00000 0.00000 0.00001 2.09040 A61 2.09276 -0.00000 -0.00001 0.00000 -0.00000 2.09276 A62 2.10003 -0.00000 0.00000 -0.00001 -0.00000 2.10002 A63 2.10838 -0.00000 0.00001 -0.00000 0.00001 2.10838 A64 2.08237 0.00000 -0.00003 0.00003 0.00000 2.08238 A65 2.09241 -0.00000 0.00002 -0.00002 -0.00001 2.09240 A66 2.09974 -0.00000 0.00002 -0.00001 0.00000 2.09975 A67 2.14046 0.00000 -0.00002 0.00002 -0.00000 2.14046 A68 2.04287 -0.00000 0.00001 -0.00001 -0.00000 2.04287 A69 2.09462 -0.00000 -0.00001 0.00001 -0.00001 2.09462 A70 2.08640 -0.00000 0.00004 -0.00003 0.00001 2.08641 A71 2.10216 0.00000 -0.00003 0.00002 -0.00001 2.10216 A72 2.07050 0.00000 -0.00002 0.00002 -0.00000 2.07050 A73 2.07623 -0.00000 -0.00000 -0.00001 -0.00001 2.07621 A74 2.13646 0.00000 0.00002 -0.00001 0.00001 2.13647 A75 2.06281 0.00000 -0.00001 0.00001 -0.00001 2.06280 A76 2.10001 -0.00000 0.00002 -0.00001 0.00001 2.10002 A77 2.12036 -0.00000 -0.00000 0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 0.00000 2.08239 A79 2.11995 -0.00000 0.00000 -0.00001 -0.00000 2.11995 A80 2.08085 0.00000 -0.00001 0.00001 0.00000 2.08085 A81 2.08310 -0.00000 -0.00000 0.00000 0.00000 2.08310 A82 2.05286 0.00000 0.00001 -0.00001 0.00000 2.05286 A83 2.14723 -0.00000 -0.00001 0.00000 -0.00000 2.14722 A84 3.14085 0.00000 0.00001 0.00001 0.00002 3.14088 A85 3.14264 -0.00000 0.00006 -0.00015 -0.00009 3.14256 D1 0.00055 -0.00000 -0.00005 0.00003 -0.00002 0.00052 D2 3.11764 0.00000 0.00005 -0.00000 0.00004 3.11768 D3 0.00688 -0.00000 0.00005 -0.00006 -0.00001 0.00687 D4 -3.11205 0.00000 -0.00005 0.00002 -0.00004 -3.11209 D5 1.26373 -0.00000 0.00021 -0.00012 0.00010 1.26383 D6 -0.84250 0.00000 0.00025 -0.00012 0.00013 -0.84237 D7 -2.94087 0.00000 0.00024 -0.00011 0.00013 -2.94075 D8 0.00285 0.00000 0.00002 0.00004 0.00006 0.00291 D9 3.10994 -0.00000 -0.00018 0.00004 -0.00014 3.10980 D10 -0.00397 -0.00000 -0.00002 -0.00012 -0.00014 -0.00411 D11 -3.13597 -0.00000 0.00005 -0.00002 0.00002 -3.13595 D12 -3.10722 -0.00000 0.00020 -0.00012 0.00008 -3.10714 D13 0.04396 0.00000 0.00027 -0.00002 0.00024 0.04420 D14 -1.56980 -0.00000 -0.00004 -0.00012 -0.00016 -1.56996 D15 2.56772 -0.00000 -0.00002 -0.00014 -0.00016 2.56756 D16 0.52680 -0.00000 -0.00002 -0.00013 -0.00015 0.52665 D17 1.52972 -0.00000 -0.00028 -0.00012 -0.00040 1.52933 D18 -0.61594 -0.00000 -0.00026 -0.00014 -0.00040 -0.61635 D19 -2.65686 -0.00000 -0.00026 -0.00013 -0.00039 -2.65725 D20 -0.00092 0.00000 -0.00002 0.00006 0.00004 -0.00089 D21 3.13321 -0.00000 -0.00002 -0.00004 -0.00006 3.13315 D22 -0.00135 -0.00000 0.00001 -0.00013 -0.00012 -0.00146 D23 -3.13534 -0.00000 0.00000 -0.00002 -0.00002 -3.13535 D24 0.00312 0.00000 0.00001 0.00014 0.00015 0.00327 D25 3.13470 0.00000 -0.00006 0.00004 -0.00002 3.13468 D26 -0.00787 0.00000 0.00003 0.00001 0.00004 -0.00783 D27 -3.12470 0.00000 -0.00006 0.00004 -0.00002 -3.12473 D28 0.01349 -0.00000 0.00001 -0.00006 -0.00005 0.01345 D29 3.14068 -0.00000 0.00001 -0.00003 -0.00001 3.14067 D30 0.91770 0.00000 0.00008 -0.00001 0.00007 0.91777 D31 3.03494 -0.00000 0.00001 0.00001 0.00002 3.03496 D32 -1.13486 -0.00000 0.00008 -0.00004 0.00004 -1.13482 D33 3.04758 0.00000 0.00005 0.00002 0.00008 3.04766 D34 -1.11836 0.00000 -0.00002 0.00004 0.00002 -1.11835 D35 0.99502 -0.00000 0.00005 -0.00000 0.00005 0.99506 D36 -1.14697 0.00000 0.00010 -0.00000 0.00010 -1.14687 D37 0.97027 0.00000 0.00003 0.00001 0.00004 0.97031 D38 3.08365 -0.00000 0.00010 -0.00003 0.00007 3.08372 D39 -1.05002 -0.00000 0.00007 -0.00005 0.00002 -1.05000 D40 1.07828 -0.00000 0.00005 -0.00001 0.00004 1.07832 D41 -3.14063 -0.00000 0.00004 -0.00003 0.00001 -3.14063 D42 3.12115 0.00000 0.00012 -0.00006 0.00006 3.12121 D43 -1.03373 0.00000 0.00010 -0.00002 0.00008 -1.03365 D44 1.03053 -0.00000 0.00009 -0.00004 0.00005 1.03059 D45 1.01529 0.00000 0.00005 -0.00002 0.00003 1.01532 D46 -3.13959 0.00000 0.00003 0.00002 0.00005 -3.13954 D47 -1.07532 0.00000 0.00002 -0.00001 0.00002 -1.07530 D48 -0.01419 -0.00000 0.00005 -0.00009 -0.00004 -0.01423 D49 -3.13928 -0.00000 0.00011 -0.00013 -0.00002 -3.13930 D50 2.06733 -0.00000 0.00005 -0.00008 -0.00004 2.06729 D51 -1.05776 -0.00000 0.00011 -0.00012 -0.00002 -1.05778 D52 -2.11307 -0.00000 0.00010 -0.00012 -0.00001 -2.11309 D53 1.04503 -0.00000 0.00016 -0.00016 0.00001 1.04503 D54 1.00582 -0.00000 0.00013 -0.00011 0.00002 1.00584 D55 3.10127 0.00000 0.00014 -0.00010 0.00004 3.10131 D56 -1.09029 0.00000 0.00011 -0.00009 0.00003 -1.09027 D57 -1.13199 -0.00000 0.00023 -0.00020 0.00003 -1.13197 D58 0.96346 0.00000 0.00024 -0.00019 0.00005 0.96351 D59 3.05508 0.00000 0.00021 -0.00018 0.00003 3.05511 D60 3.08534 -0.00000 0.00019 -0.00017 0.00002 3.08536 D61 -1.10240 -0.00000 0.00020 -0.00016 0.00005 -1.10235 D62 0.98923 -0.00000 0.00017 -0.00015 0.00003 0.98925 D63 2.36232 -0.00000 -0.00034 0.00002 -0.00032 2.36201 D64 -0.80625 0.00000 -0.00023 -0.00002 -0.00025 -0.80649 D65 -1.77240 -0.00000 -0.00038 0.00006 -0.00031 -1.77271 D66 1.34221 0.00000 -0.00027 0.00003 -0.00024 1.34197 D67 0.30153 0.00000 -0.00035 0.00006 -0.00029 0.30124 D68 -2.86704 0.00000 -0.00024 0.00002 -0.00022 -2.86726 D69 -0.01282 0.00000 -0.00004 0.00008 0.00003 -0.01279 D70 -3.13887 0.00000 -0.00005 0.00005 -0.00000 -3.13888 D71 3.10377 0.00000 0.00007 -0.00000 0.00007 3.10384 D72 -0.02228 -0.00000 0.00006 -0.00004 0.00003 -0.02225 D73 2.87350 0.00000 0.00050 0.00022 0.00072 2.87422 D74 -0.26968 0.00000 0.00050 0.00021 0.00071 -0.26896 D75 -0.28443 0.00001 0.00050 0.00025 0.00076 -0.28367 D76 2.85558 0.00001 0.00051 0.00024 0.00075 2.85634 D77 3.12948 0.00000 0.00003 0.00001 0.00004 3.12952 D78 -0.03103 0.00000 0.00005 0.00003 0.00008 -0.03095 D79 -0.01055 0.00000 0.00003 0.00002 0.00005 -0.01050 D80 3.11213 0.00000 0.00004 0.00004 0.00008 3.11221 D81 -3.13259 -0.00000 -0.00002 -0.00002 -0.00004 -3.13263 D82 0.00097 -0.00000 -0.00001 -0.00003 -0.00004 0.00093 D83 0.00746 -0.00000 -0.00002 -0.00003 -0.00004 0.00741 D84 3.14102 -0.00000 -0.00000 -0.00005 -0.00005 3.14097 D85 0.00627 -0.00000 -0.00002 -0.00000 -0.00002 0.00625 D86 3.13845 0.00000 -0.00001 0.00001 0.00000 3.13845 D87 -3.11665 -0.00000 -0.00003 -0.00002 -0.00006 -3.11670 D88 0.01553 -0.00000 -0.00003 -0.00001 -0.00003 0.01549 D89 3.13950 0.00000 -0.00001 0.00001 0.00000 3.13950 D90 0.00122 -0.00000 -0.00000 -0.00001 -0.00001 0.00121 D91 0.00729 -0.00000 -0.00001 -0.00001 -0.00002 0.00727 D92 -3.13100 -0.00000 -0.00001 -0.00003 -0.00003 -3.13103 D93 3.14064 -0.00000 0.00002 -0.00001 0.00000 3.14064 D94 0.00244 -0.00000 0.00001 -0.00000 0.00000 0.00244 D95 -0.00427 0.00000 0.00001 0.00000 0.00002 -0.00425 D96 3.14072 0.00000 0.00000 0.00001 0.00002 3.14074 D97 -0.00014 0.00000 -0.00001 0.00002 0.00001 -0.00013 D98 -3.13366 0.00000 -0.00002 0.00003 0.00001 -3.13364 D99 3.13805 0.00000 0.00001 0.00001 0.00001 3.13806 D100 0.00453 0.00000 -0.00001 0.00002 0.00002 0.00455 D101 -3.12596 0.00000 0.00002 0.00001 0.00003 -3.12593 D102 0.01416 0.00000 0.00003 -0.00000 0.00003 0.01419 D103 0.00003 0.00000 -0.00004 0.00005 0.00001 0.00004 D104 3.14014 0.00000 -0.00003 0.00004 0.00001 3.14015 D105 -0.01283 -0.00000 -0.00005 0.00003 -0.00002 -0.01285 D106 3.12584 -0.00000 0.00001 -0.00004 -0.00003 3.12581 D107 -3.13842 -0.00000 0.00001 -0.00001 -0.00000 -3.13842 D108 0.00024 -0.00000 0.00006 -0.00008 -0.00001 0.00023 D109 3.14119 -0.00000 -0.00000 -0.00001 -0.00001 3.14118 D110 -0.00029 0.00000 -0.00001 0.00002 0.00001 -0.00028 D111 0.00109 0.00000 -0.00001 0.00000 -0.00001 0.00108 D112 -3.14039 0.00000 -0.00002 0.00003 0.00001 -3.14038 D113 -3.14121 -0.00000 0.00003 -0.00003 -0.00001 -3.14121 D114 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D115 0.00026 -0.00000 0.00004 -0.00006 -0.00002 0.00024 D116 3.14148 -0.00000 0.00002 -0.00002 -0.00000 3.14148 D117 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 D118 -3.14083 0.00000 -0.00002 0.00004 0.00001 -3.14082 D119 -3.14120 -0.00000 0.00001 -0.00001 -0.00000 -3.14120 D120 0.00114 0.00000 0.00000 -0.00001 -0.00000 0.00114 D121 3.13845 0.00000 0.00001 -0.00003 -0.00001 3.13844 D122 -0.00027 0.00000 -0.00004 0.00004 -0.00000 -0.00027 D123 -0.00388 0.00000 0.00002 -0.00003 -0.00001 -0.00389 D124 3.14059 0.00000 -0.00003 0.00003 0.00000 3.14059 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002165 0.000006 NO RMS Displacement 0.000347 0.000004 NO Predicted change in Energy=-1.385163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963622 7.974534 6.691364 2 9 0 -2.003571 10.810971 2.800761 3 9 0 2.378855 9.373621 -0.043462 4 8 0 1.082042 8.428515 4.470300 5 7 0 1.113297 11.198668 5.093708 6 7 0 2.113193 10.926580 5.956479 7 7 0 2.705733 12.605276 4.562243 8 7 0 -0.487820 7.381182 6.489889 9 7 0 3.762535 4.214002 11.975404 10 6 0 3.041547 11.794792 5.597767 11 6 0 1.484113 12.196316 4.271245 12 6 0 -0.111041 10.433289 5.112818 13 6 0 -0.055834 9.193699 4.179895 14 6 0 -1.351341 8.339654 4.376110 15 6 0 -1.360704 7.114938 3.454287 16 6 0 -1.473374 7.892181 5.805900 17 6 0 -2.183351 7.277691 8.048410 18 6 0 -0.863581 7.033330 7.768634 19 6 0 2.979259 4.694922 11.264001 20 6 0 0.123876 6.440303 8.680182 21 6 0 -0.114012 6.366009 10.060029 22 6 0 0.816235 5.792482 10.910237 23 6 0 2.015121 5.285415 10.389984 24 6 0 2.268278 5.361769 9.014358 25 6 0 1.328442 5.934631 8.172570 26 6 0 0.064262 9.648537 2.730776 27 6 0 1.180891 9.295991 1.972535 28 6 0 1.292712 9.728685 0.660437 29 6 0 0.325515 10.512697 0.051873 30 6 0 -0.793161 10.871656 0.796144 31 6 0 -0.902882 10.438600 2.107035 32 1 0 3.993880 11.848262 6.108113 33 1 0 0.840462 12.589814 3.496752 34 1 0 0.910650 7.991656 5.326671 35 1 0 -2.211785 8.971735 4.139132 36 1 0 -2.733401 7.069889 8.954995 37 1 0 -1.027136 6.775334 10.479705 38 1 0 0.625363 5.741798 11.976750 39 1 0 3.196596 4.969869 8.612705 40 1 0 1.519240 5.988019 7.106589 41 1 0 1.956734 8.685072 2.416827 42 1 0 0.447653 10.832343 -0.976848 43 1 0 -1.582475 11.482927 0.372667 44 1 0 -0.939885 11.085701 4.832742 45 1 0 -0.256237 10.108509 6.144690 46 1 0 -0.476940 6.499199 3.636510 47 1 0 -2.252597 6.509326 3.634307 48 1 0 -1.361093 7.422624 2.405746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.709615 5.418600 0.000000 4 O 4.637523 4.240809 4.790511 0.000000 5 N 5.437722 3.888802 5.596690 2.839606 0.000000 6 N 5.918503 5.188416 6.203350 3.084207 1.348405 7 N 7.623550 5.338529 5.635864 4.482205 2.190172 8 N 2.553871 5.260287 7.407584 2.764075 4.368764 9 N 9.343654 12.686294 13.152542 9.015195 10.156858 10 C 7.200860 5.851868 6.174520 4.054956 2.080285 11 C 6.592630 4.030563 5.233055 3.794418 1.345084 12 C 4.083442 3.011631 5.823204 2.419793 1.444014 13 C 4.031015 2.882925 4.878198 1.401643 2.494357 14 C 2.844849 3.002421 5.875037 2.436826 3.842311 15 C 3.713074 3.808022 5.596445 2.953773 5.048290 16 C 1.735416 4.222713 7.158866 2.932853 4.258044 17 C 1.713472 6.328840 9.522869 4.978962 5.913731 18 C 2.540973 6.344282 8.776058 4.075659 5.330414 19 C 8.184296 11.569835 12.251915 7.980822 9.157130 20 C 3.980189 7.628654 9.475824 4.753333 6.040181 21 C 4.696332 8.719237 10.832389 6.076969 7.037416 22 C 6.070219 9.944855 11.629697 6.963628 7.946515 23 C 6.760106 10.211657 11.211713 6.767006 7.989392 24 C 6.292504 9.303293 9.907132 5.608970 7.125648 25 C 4.977649 7.983567 8.968456 4.470680 6.102111 26 C 5.258957 2.373201 3.623439 2.355902 3.014437 27 C 6.417990 3.622419 2.346356 2.645962 3.656018 28 C 7.587194 4.076494 1.342107 4.031114 4.674070 29 C 7.832212 3.615244 2.350062 4.943546 5.148908 30 C 6.917936 2.342491 3.607039 4.794241 4.712810 31 C 5.597709 1.353304 4.065539 3.683121 3.682784 32 H 7.984534 6.927046 6.824517 4.780785 3.122298 33 H 6.780665 3.425961 5.024308 4.280487 2.135414 34 H 4.107635 4.777179 5.736181 0.976520 3.221841 35 H 2.841401 2.284158 6.223309 3.354707 4.114197 36 H 2.448552 7.238988 10.602573 6.042843 6.837649 37 H 4.420360 8.729603 11.361730 6.579862 7.290836 38 H 6.767660 10.807709 12.678737 7.985850 8.797260 39 H 7.118135 9.743659 9.746330 5.795954 7.451268 40 H 4.920844 7.362827 7.957667 3.619003 5.600655 41 H 6.556404 4.511193 2.589460 2.246700 3.767657 42 H 8.865966 4.503253 2.593958 5.987675 6.117918 43 H 7.358147 2.554308 4.507158 5.763652 5.443916 44 H 4.150825 2.309946 6.141874 3.358599 2.072781 45 H 3.490364 3.837771 6.765870 2.723408 2.041723 46 H 4.206226 4.649780 5.473578 2.616847 5.170811 47 H 3.463811 4.388731 6.571188 3.937256 5.953908 48 H 4.608604 3.471269 4.877727 3.353073 5.254165 6 7 8 9 10 6 N 0.000000 7 N 2.261198 0.000000 8 N 4.429407 6.419171 0.000000 9 N 9.165506 11.246566 7.628068 0.000000 10 C 1.320722 1.357190 5.721212 9.932897 0.000000 11 C 2.201814 1.320713 5.656538 11.325308 2.084822 12 C 2.429468 3.599289 3.369517 10.038885 3.468095 13 C 3.296028 4.405825 2.967812 10.007362 4.286002 14 C 4.603559 5.889824 2.476368 10.045995 5.720830 15 C 5.732150 6.921509 3.169809 10.357241 6.773135 16 C 4.700394 6.420660 1.303946 8.888561 5.971448 17 C 6.012558 8.027432 2.305326 7.756355 7.328671 18 C 5.225178 7.353062 1.377457 6.859043 6.529488 19 C 8.231247 10.371213 6.482961 1.162282 9.083955 20 C 5.612720 7.850497 2.461058 5.390245 6.832616 21 C 6.526743 8.780949 3.730444 4.829846 7.703312 22 C 7.251260 9.501652 4.874834 3.508114 8.318778 23 C 7.175536 9.381890 5.086029 2.591320 8.148060 24 C 6.351519 8.513582 4.248181 3.509697 7.324945 25 C 5.517830 7.709014 2.867531 4.831865 6.626147 26 C 4.029476 4.367373 4.424548 11.343480 4.657282 27 C 4.404523 4.470246 5.182429 11.512987 4.779996 28 C 5.491466 5.049306 6.531736 12.827324 5.630670 29 C 6.183160 5.512510 7.205272 13.916079 6.306944 30 C 5.922750 5.425053 6.685460 13.786028 6.213916 31 C 4.914575 4.872846 5.359989 12.565685 5.439024 32 H 2.099875 2.149908 6.339258 9.631228 1.081781 33 H 3.230549 2.148196 6.152484 12.271115 3.145012 34 H 3.233659 5.009208 1.918717 8.161469 4.367844 35 H 5.082283 6.128917 3.320840 10.942380 6.139606 36 H 6.881470 8.917452 3.349072 7.712078 8.182036 37 H 6.895946 9.107079 4.071430 5.633693 8.098299 38 H 8.083271 10.315531 5.833730 3.489414 9.119655 39 H 6.611483 8.657171 4.888323 3.492759 7.462805 40 H 5.105382 7.188154 2.519824 5.646669 6.189716 41 H 4.192610 4.531204 4.926033 10.705969 4.578816 42 H 7.131194 6.238890 8.278755 14.918167 7.133033 43 H 6.719110 6.099258 7.446005 14.697956 6.984305 44 H 3.257205 3.958889 4.083376 10.970443 4.115808 45 H 2.513734 4.184644 2.758824 9.213738 3.744069 46 H 5.629632 6.947702 2.986600 9.629767 6.653539 47 H 6.630591 7.912440 3.468273 10.536803 7.734293 48 H 6.079151 6.931770 4.176666 11.319238 6.977685 11 12 13 14 15 11 C 0.000000 12 C 2.522108 0.000000 13 C 3.375720 1.552410 0.000000 14 C 4.787968 2.542517 1.564044 0.000000 15 C 5.880545 3.914567 2.559383 1.532897 0.000000 16 C 5.443112 2.965390 2.519377 1.503138 2.479291 17 C 7.204869 4.782255 4.812778 3.912263 4.670033 18 C 6.663319 4.379428 4.265994 3.667917 4.343660 19 C 10.363638 8.961911 8.923864 8.915224 9.256533 20 C 7.377036 5.359590 5.278832 4.930399 5.474403 21 C 8.369976 6.404504 6.524967 6.142735 6.763946 22 C 9.248317 7.483782 7.591198 7.340388 7.879032 23 C 9.245619 7.672656 7.624221 7.538443 7.927625 24 C 8.356019 6.826674 6.592209 6.594147 6.867132 25 C 7.379246 5.627799 5.336591 5.232446 5.557592 26 C 3.298515 2.514099 1.523563 2.534607 2.995517 27 C 3.713206 3.581050 2.532269 3.619938 3.662279 28 C 4.377644 4.721302 3.806753 4.767248 4.655952 29 C 4.688285 5.080360 4.350373 5.121815 5.095540 30 C 4.360852 4.392167 3.848241 4.420266 4.636891 31 C 3.670302 3.108339 2.562033 3.123362 3.615441 32 H 3.129562 4.454564 5.211997 6.624316 7.623564 33 H 1.081187 2.857907 3.578216 4.862215 5.900950 34 H 4.372865 2.655401 1.922003 2.478159 3.071401 35 H 4.906632 2.738125 2.167731 1.093640 2.154309 36 H 8.124358 5.740344 5.872097 4.948594 5.669578 37 H 8.616170 6.559217 6.817589 6.309206 7.041526 38 H 10.088263 8.346612 8.553982 8.271998 8.857898 39 H 8.602465 7.282762 6.933170 7.070213 7.209687 40 H 6.825200 5.137447 4.617660 4.607162 4.785743 41 H 3.998884 3.821037 2.723516 3.860241 3.814058 42 H 5.520612 6.128248 5.434211 6.172847 6.060050 43 H 5.011167 5.073056 4.697466 5.095208 5.350224 44 H 2.724795 1.091360 2.188019 2.813998 4.224238 45 H 3.301144 1.091477 2.176570 2.730564 4.173678 46 H 6.058528 4.217871 2.780815 2.167686 1.092420 47 H 6.834511 4.708475 3.511310 2.170860 1.092998 48 H 5.862032 4.237331 2.826307 2.173332 1.092753 16 17 18 19 20 16 C 0.000000 17 C 2.431156 0.000000 18 C 2.227509 1.371051 0.000000 19 C 7.735585 6.607818 5.696768 0.000000 20 C 3.594531 2.534493 1.468902 4.227965 0.000000 21 C 4.719606 3.026539 2.501532 3.716235 1.402173 22 C 5.975391 4.403796 3.772420 2.451216 2.423258 23 C 6.322867 5.203777 4.267740 1.429038 2.798928 24 C 5.540500 4.941742 3.762244 2.451750 2.423503 25 C 4.157319 3.761904 2.485009 3.717394 1.401553 26 C 3.860764 6.240986 5.751540 10.288413 6.759567 27 C 4.869342 7.232422 6.549371 10.523084 7.366462 28 C 6.123705 8.524819 7.901962 11.858279 8.746196 29 C 6.573578 8.983556 8.548002 12.907389 9.543205 30 C 5.868357 8.212465 7.959480 12.726320 9.090429 31 C 4.526733 6.850612 6.606899 11.485246 7.761886 32 H 6.755203 7.925469 7.038170 8.875974 7.130112 33 H 5.723090 7.621003 7.212992 11.279802 8.074524 34 H 2.433747 4.182159 3.166934 7.099260 3.777796 35 H 2.118680 4.260640 4.329937 9.798053 5.699526 36 H 3.490076 1.080570 2.214726 6.603518 2.938695 37 H 4.826067 2.738683 2.728226 4.581969 2.162258 38 H 6.863544 5.067514 4.646854 2.672973 3.406870 39 H 6.182772 5.881182 4.631994 2.674361 3.407101 40 H 3.778010 4.032302 2.684924 4.592149 2.151231 41 H 4.886730 7.129920 6.270907 9.759065 6.901302 42 H 7.638100 10.050523 9.624723 13.925349 10.613815 43 H 6.513477 8.772805 8.661181 13.620117 9.866839 44 H 3.380860 5.136893 5.004697 9.877390 6.124876 45 H 2.551139 3.918093 3.530268 8.122974 4.475371 46 H 2.763971 4.794034 4.184404 8.566174 5.079672 47 H 2.689850 4.481014 4.392790 9.427439 5.577924 48 H 3.434259 5.704101 5.399966 10.234632 6.522164 21 22 23 24 25 21 C 0.000000 22 C 1.384610 0.000000 23 C 2.410344 1.401823 0.000000 24 C 2.788769 2.426582 1.400809 0.000000 25 C 2.414386 2.788796 2.410380 1.385665 0.000000 26 C 8.032728 9.074040 9.028075 7.919436 6.708530 27 C 8.698800 9.606772 9.361308 8.139273 7.054144 28 C 10.081607 10.989956 10.720476 9.476797 8.415953 29 C 10.842112 11.850118 11.707082 10.518199 9.376048 30 C 10.323840 11.431668 11.451388 10.357137 9.126176 31 C 8.969862 10.101393 10.182204 9.140107 7.877516 32 H 7.908699 8.356452 8.082132 7.314270 6.807171 33 H 9.095239 10.058035 10.111909 9.204741 8.148182 34 H 5.108556 6.001791 5.846429 4.728477 3.536248 35 H 6.800551 8.069971 8.398145 7.541263 6.166510 36 H 2.928779 4.249077 5.271811 5.285639 4.289471 37 H 1.085113 2.132926 3.388693 3.873649 3.402705 38 H 2.147122 1.084643 2.158134 3.408718 3.873408 39 H 3.873510 3.409027 2.157353 1.084751 2.148135 40 H 3.396056 3.873008 3.394146 2.143088 1.084237 41 H 8.251338 9.044658 8.667889 7.393836 6.410012 42 H 11.919575 12.916611 12.744811 11.535425 10.415144 43 H 11.053698 12.213737 12.316594 11.268349 10.004775 44 H 7.090986 8.248519 8.559107 7.780849 6.544714 45 H 5.418156 6.518338 6.814970 6.094236 4.903546 46 H 6.435142 7.421513 7.300208 6.144201 4.914670 47 H 6.773772 7.929108 8.083968 7.120403 5.809471 48 H 7.826857 8.928857 8.928299 7.816213 6.534828 26 27 28 29 30 26 C 0.000000 27 C 1.395019 0.000000 28 C 2.408696 1.386120 0.000000 29 C 2.826932 2.429194 1.385819 0.000000 30 C 2.444176 2.786306 2.382366 1.390765 0.000000 31 C 1.395929 2.380284 2.723464 2.395441 1.384923 32 H 5.629129 5.615158 6.439417 7.205462 7.217100 33 H 3.136929 3.645326 4.054044 4.055463 3.593616 34 H 3.193790 3.608954 4.993694 5.875502 5.632321 35 H 2.760782 4.038507 4.995577 5.051548 4.098507 36 H 7.295015 8.308547 9.595753 10.023745 9.207867 37 H 8.336207 9.143360 10.512944 11.159624 10.516936 38 H 10.053133 10.631332 12.016637 12.847337 12.382795 39 H 8.142391 8.177423 9.460955 10.594993 10.575815 40 H 5.887622 6.116835 7.456325 8.465619 8.307757 41 H 2.146690 1.082843 2.148245 3.405010 3.869068 42 H 3.910864 3.405418 2.147763 1.084139 2.164409 43 H 3.411365 3.870202 3.380366 2.164412 1.084436 44 H 2.737154 3.985165 4.922815 4.978582 4.044931 45 H 3.459639 4.486914 5.711439 6.133858 5.429330 46 H 3.321383 3.652295 4.734793 5.440747 5.223606 47 H 4.004853 4.723963 5.637144 5.958815 5.405095 48 H 2.663075 3.187296 3.925137 4.234846 3.848271 31 32 33 34 35 31 C 0.000000 32 H 6.478738 0.000000 33 H 3.098110 4.160907 0.000000 34 H 4.431984 4.999037 4.949403 0.000000 35 H 2.827426 7.117694 4.776962 3.481437 0.000000 36 H 7.848157 8.728911 8.546022 5.224318 5.204002 37 H 9.139833 8.369947 9.276730 5.638104 6.813988 38 H 11.036610 9.114643 10.901925 7.026151 8.939249 39 H 9.435914 7.363486 9.475647 5.015452 8.079503 40 H 7.118278 6.439196 7.554824 2.748282 5.623959 41 H 3.368713 5.270800 4.202298 3.168960 4.519409 42 H 3.389589 7.987771 4.822458 6.929518 6.058690 43 H 2.135533 8.007780 4.105574 6.553381 4.570380 44 H 2.801712 5.152679 2.686422 3.638895 2.562748 45 H 4.102410 4.592556 3.790936 2.551832 3.023026 46 H 4.247305 7.396589 6.233031 2.647542 3.061986 47 H 4.426453 8.581517 6.823362 3.881691 2.513956 48 H 3.065175 7.872072 5.721625 3.743850 2.475490 36 37 38 39 40 36 H 0.000000 37 H 2.307128 0.000000 38 H 4.709153 2.457661 0.000000 39 H 6.300167 4.958357 4.303942 0.000000 40 H 4.761512 4.299047 4.957631 2.473568 0.000000 41 H 8.206937 8.806848 10.090963 7.329999 5.427648 42 H 11.086779 12.242831 13.919085 11.570860 9.484605 43 H 9.718842 11.163425 13.133540 11.539396 9.228237 44 H 6.027969 7.104580 9.057823 8.294696 6.099511 45 H 4.823626 5.522381 7.338822 6.664741 4.588683 46 H 5.805479 6.870828 8.446794 6.371517 4.035776 47 H 5.371696 6.959309 8.858222 7.539766 5.153179 48 H 6.700769 8.106745 9.918432 8.081761 5.696695 41 42 43 44 45 41 H 0.000000 42 H 4.290119 0.000000 43 H 4.953038 2.523068 0.000000 44 H 4.471025 5.978360 4.523603 0.000000 45 H 4.562935 7.192753 6.079818 1.772988 0.000000 46 H 3.491194 6.396412 6.059079 4.762488 4.400773 47 H 4.892299 6.873324 5.985321 4.909447 4.820954 48 H 3.549911 5.132221 4.546261 4.414279 4.734383 46 47 48 46 H 0.000000 47 H 1.775688 0.000000 48 H 1.774604 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306512 0.0724252 0.0656114 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9798959933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000677 0.000027 0.000087 Rot= 1.000000 0.000002 -0.000009 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2193 2163. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764286 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009939 -0.000005151 0.000000960 2 9 -0.000000232 -0.000000797 0.000001613 3 9 -0.000005536 0.000002819 0.000002916 4 8 0.000005595 0.000008922 -0.000015275 5 7 0.000001904 -0.000012210 0.000004415 6 7 -0.000003005 -0.000000093 -0.000000706 7 7 0.000001627 -0.000011247 -0.000007248 8 7 0.000008056 -0.000004507 0.000000857 9 7 -0.000002740 -0.000001966 -0.000002519 10 6 -0.000002480 0.000009504 0.000005294 11 6 0.000001043 0.000012636 0.000004385 12 6 0.000002955 0.000009259 -0.000003648 13 6 0.000006687 -0.000007113 0.000003572 14 6 0.000004866 -0.000004734 -0.000002560 15 6 -0.000005472 -0.000000325 0.000001203 16 6 -0.000028390 0.000007597 0.000001056 17 6 0.000000482 0.000005123 -0.000001812 18 6 0.000000868 -0.000003900 0.000003005 19 6 0.000001589 0.000001834 0.000001573 20 6 0.000001724 0.000000573 -0.000007349 21 6 -0.000000024 -0.000003638 0.000003797 22 6 -0.000006423 0.000002700 -0.000001629 23 6 0.000004138 -0.000004930 -0.000001743 24 6 -0.000002996 0.000000310 -0.000001462 25 6 0.000001169 0.000002554 0.000000100 26 6 -0.000000191 0.000001585 -0.000003004 27 6 -0.000000007 -0.000000476 0.000001982 28 6 0.000006907 0.000000323 -0.000008376 29 6 0.000001584 -0.000000120 0.000002241 30 6 -0.000001448 0.000000921 0.000004861 31 6 -0.000001860 0.000003483 -0.000005902 32 1 -0.000000137 -0.000000929 0.000000548 33 1 0.000000553 -0.000000375 0.000000818 34 1 -0.000003528 -0.000006546 0.000015583 35 1 0.000000644 0.000003870 0.000000056 36 1 -0.000003042 0.000000519 -0.000001600 37 1 0.000000286 -0.000002423 0.000000983 38 1 -0.000000782 -0.000001549 0.000000383 39 1 0.000000923 -0.000000816 -0.000001403 40 1 0.000002052 -0.000002810 0.000000715 41 1 -0.000001377 0.000000738 0.000002643 42 1 0.000000913 0.000001052 0.000000287 43 1 0.000000290 0.000001005 -0.000000049 44 1 -0.000001938 -0.000000524 0.000003706 45 1 0.000000495 -0.000002674 -0.000000793 46 1 0.000002043 0.000001545 0.000000044 47 1 0.000002098 0.000000599 -0.000001336 48 1 0.000000180 0.000000383 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028390 RMS 0.000004820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017279 RMS 0.000002388 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= -1.71D-08 DEPred=-1.39D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.87D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00316 0.00338 0.00417 0.00777 Eigenvalues --- 0.00953 0.01025 0.01320 0.01621 0.01640 Eigenvalues --- 0.01802 0.01874 0.02038 0.02062 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02182 0.02185 Eigenvalues --- 0.02193 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02244 0.02259 0.02267 0.02271 0.02286 Eigenvalues --- 0.02414 0.02495 0.02510 0.03137 0.03585 Eigenvalues --- 0.04490 0.04722 0.05115 0.05185 0.05497 Eigenvalues --- 0.05604 0.05659 0.05869 0.05949 0.06573 Eigenvalues --- 0.07037 0.08424 0.08474 0.09669 0.12733 Eigenvalues --- 0.15324 0.15718 0.15927 0.15966 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16022 0.16030 0.16379 0.16725 0.18292 Eigenvalues --- 0.19021 0.19637 0.20925 0.22034 0.22441 Eigenvalues --- 0.22696 0.22916 0.23333 0.23578 0.23934 Eigenvalues --- 0.24114 0.24558 0.24719 0.24964 0.24988 Eigenvalues --- 0.25032 0.25236 0.25458 0.25830 0.26271 Eigenvalues --- 0.27275 0.28053 0.29302 0.30255 0.31047 Eigenvalues --- 0.31809 0.33315 0.34137 0.34439 0.34478 Eigenvalues --- 0.34535 0.34604 0.34767 0.34805 0.35325 Eigenvalues --- 0.35419 0.35452 0.35481 0.35490 0.35545 Eigenvalues --- 0.35667 0.35857 0.35945 0.36031 0.36420 Eigenvalues --- 0.39633 0.39986 0.41057 0.41740 0.42463 Eigenvalues --- 0.43083 0.43489 0.45508 0.46558 0.46738 Eigenvalues --- 0.46882 0.47010 0.47165 0.47573 0.47768 Eigenvalues --- 0.48024 0.48205 0.50701 0.51309 0.52434 Eigenvalues --- 0.52886 0.54148 0.54617 0.57420 0.60401 Eigenvalues --- 0.64333 0.68428 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.21538631D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.21140 -1.21140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047482 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 -0.00001 0.00003 -0.00003 0.00000 3.27946 R2 3.23799 -0.00000 -0.00002 0.00000 -0.00002 3.23797 R3 2.55737 0.00000 -0.00002 0.00000 -0.00001 2.55736 R4 2.53621 -0.00001 0.00002 -0.00001 0.00001 2.53622 R5 2.64872 0.00000 0.00004 -0.00002 0.00002 2.64874 R6 1.84536 0.00002 0.00006 -0.00001 0.00005 1.84540 R7 2.54812 -0.00000 0.00002 -0.00001 0.00001 2.54813 R8 2.54184 0.00001 -0.00003 0.00001 -0.00001 2.54183 R9 2.72879 -0.00000 0.00000 -0.00001 -0.00000 2.72879 R10 2.49580 0.00000 -0.00001 0.00000 -0.00000 2.49580 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49579 -0.00000 0.00001 -0.00001 0.00000 2.49579 R13 2.46410 0.00001 -0.00003 0.00002 -0.00001 2.46409 R14 2.60302 -0.00000 0.00001 0.00000 0.00002 2.60303 R15 2.19639 -0.00000 -0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R18 2.93363 0.00000 -0.00002 -0.00000 -0.00002 2.93361 R19 2.06237 0.00000 0.00001 0.00000 0.00001 2.06238 R20 2.06259 -0.00000 0.00001 -0.00000 0.00000 2.06260 R21 2.95562 0.00000 0.00003 -0.00001 0.00002 2.95563 R22 2.87912 0.00000 -0.00001 -0.00001 -0.00002 2.87910 R23 2.89676 -0.00000 -0.00002 0.00001 -0.00002 2.89674 R24 2.84052 0.00000 -0.00000 0.00000 -0.00000 2.84052 R25 2.06668 0.00000 -0.00000 0.00001 0.00001 2.06669 R26 2.06437 0.00000 -0.00001 0.00000 -0.00000 2.06437 R27 2.06547 -0.00000 0.00001 -0.00000 0.00000 2.06547 R28 2.06500 0.00000 -0.00000 0.00000 -0.00000 2.06500 R29 2.59091 0.00000 0.00001 0.00000 0.00001 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 -0.00002 0.00001 -0.00001 2.77582 R32 2.70049 -0.00000 0.00001 -0.00000 0.00001 2.70050 R33 2.64972 0.00000 -0.00001 0.00001 -0.00000 2.64972 R34 2.64855 0.00000 -0.00001 0.00000 -0.00000 2.64855 R35 2.61653 -0.00000 0.00000 -0.00001 -0.00000 2.61653 R36 2.05057 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R37 2.64906 0.00000 -0.00002 0.00001 -0.00001 2.64905 R38 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 -0.00000 -0.00000 -0.00001 2.64714 R40 2.61853 -0.00000 -0.00000 0.00000 -0.00000 2.61853 R41 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63792 0.00000 0.00002 -0.00001 0.00001 2.63793 R45 2.61939 0.00000 -0.00001 0.00001 -0.00000 2.61939 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.61882 -0.00000 -0.00001 0.00000 -0.00001 2.61881 R48 2.62816 0.00000 0.00000 0.00000 0.00001 2.62817 R49 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04872 R50 2.61712 -0.00000 0.00001 -0.00001 -0.00000 2.61712 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56455 0.00000 -0.00001 0.00001 -0.00000 1.56455 A2 1.85817 -0.00000 0.00002 -0.00004 -0.00002 1.85815 A3 1.91397 -0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.10983 0.00000 -0.00002 0.00000 -0.00002 2.10982 A5 2.25876 -0.00000 0.00001 -0.00000 0.00001 2.25877 A6 1.78729 -0.00000 -0.00001 0.00000 -0.00001 1.78728 A7 1.78448 0.00000 -0.00001 0.00000 -0.00000 1.78448 A8 1.96031 -0.00000 0.00001 0.00001 0.00002 1.96033 A9 2.01073 0.00000 0.00000 0.00000 0.00001 2.01073 A10 2.12135 -0.00000 0.00001 -0.00000 0.00000 2.12136 A11 2.15108 0.00000 -0.00001 0.00001 -0.00001 2.15107 A12 1.92830 -0.00000 0.00001 -0.00000 0.00000 1.92831 A13 2.14579 -0.00000 -0.00000 0.00001 0.00000 2.14580 A14 2.20904 0.00000 -0.00001 -0.00000 -0.00001 2.20903 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90041 0.00000 -0.00000 0.00002 0.00002 1.90042 A17 1.85774 0.00000 -0.00004 0.00000 -0.00004 1.85770 A18 1.92850 0.00000 0.00001 0.00001 0.00002 1.92852 A19 1.91268 -0.00000 0.00003 -0.00003 0.00000 1.91269 A20 1.89596 -0.00000 0.00000 -0.00000 -0.00000 1.89596 A21 1.91800 -0.00000 -0.00002 0.00001 -0.00001 1.91799 A22 1.92660 0.00000 -0.00005 0.00004 -0.00001 1.92659 A23 1.87135 0.00000 0.00003 -0.00002 0.00001 1.87136 A24 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00002 -0.00001 0.00001 1.91349 A26 1.92584 -0.00000 0.00002 -0.00002 0.00000 1.92584 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92744 0.00000 -0.00002 0.00001 -0.00002 1.92743 A29 1.88484 -0.00000 -0.00001 -0.00001 -0.00002 1.88482 A30 1.91100 -0.00000 0.00003 -0.00002 0.00002 1.91101 A31 1.90356 0.00000 0.00001 0.00001 0.00002 1.90357 A32 1.89051 -0.00000 -0.00002 0.00002 0.00000 1.89051 A33 1.92312 -0.00000 0.00003 -0.00002 0.00000 1.92312 A34 1.92690 0.00000 0.00000 0.00001 0.00001 1.92691 A35 1.93058 0.00000 -0.00004 0.00002 -0.00002 1.93056 A36 1.89691 0.00000 0.00001 -0.00000 0.00001 1.89692 A37 1.89552 0.00000 0.00000 -0.00001 -0.00000 1.89552 A38 1.88995 -0.00000 -0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00001 -0.00000 1.98231 A40 2.14233 0.00001 0.00001 0.00002 0.00003 2.14236 A41 2.15827 -0.00001 -0.00002 -0.00001 -0.00003 2.15824 A42 1.92753 0.00000 0.00002 0.00000 0.00002 1.92755 A43 2.10700 -0.00000 -0.00002 -0.00002 -0.00004 2.10696 A44 2.24840 0.00000 -0.00000 0.00001 0.00001 2.24841 A45 1.98998 -0.00000 -0.00002 -0.00001 -0.00003 1.98995 A46 2.08824 -0.00000 -0.00002 0.00001 -0.00001 2.08823 A47 2.20486 0.00000 0.00004 0.00000 0.00004 2.20490 A48 2.11534 -0.00000 0.00001 -0.00000 0.00001 2.11534 A49 2.09285 0.00000 0.00001 0.00001 0.00002 2.09287 A50 2.07499 -0.00000 -0.00002 -0.00001 -0.00003 2.07497 A51 2.10857 0.00000 0.00001 0.00001 0.00001 2.10859 A52 2.09830 0.00000 0.00003 -0.00000 0.00003 2.09833 A53 2.07616 -0.00000 -0.00004 -0.00001 -0.00004 2.07612 A54 2.09039 0.00000 0.00001 -0.00000 0.00001 2.09040 A55 2.10007 -0.00000 -0.00001 0.00000 -0.00001 2.10006 A56 2.09269 0.00000 -0.00000 -0.00000 -0.00000 2.09268 A57 2.09380 -0.00000 0.00001 -0.00000 0.00001 2.09381 A58 2.09579 0.00000 0.00001 0.00000 0.00001 2.09581 A59 2.09358 -0.00000 -0.00002 -0.00000 -0.00002 2.09356 A60 2.09040 0.00000 0.00001 0.00000 0.00001 2.09041 A61 2.09276 0.00000 -0.00001 -0.00000 -0.00001 2.09275 A62 2.10002 -0.00000 -0.00000 -0.00000 -0.00001 2.10002 A63 2.10838 0.00000 0.00001 0.00000 0.00001 2.10839 A64 2.08238 0.00000 0.00000 0.00001 0.00001 2.08239 A65 2.09240 -0.00000 -0.00001 -0.00001 -0.00002 2.09238 A66 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A67 2.14046 -0.00000 -0.00000 -0.00001 -0.00001 2.14045 A68 2.04287 0.00000 -0.00000 0.00001 0.00001 2.04288 A69 2.09462 -0.00000 -0.00001 -0.00000 -0.00001 2.09461 A70 2.08641 -0.00000 0.00001 -0.00001 0.00000 2.08641 A71 2.10216 0.00000 -0.00001 0.00001 0.00001 2.10216 A72 2.07050 0.00000 -0.00000 0.00000 0.00000 2.07050 A73 2.07621 -0.00000 -0.00001 0.00001 -0.00001 2.07621 A74 2.13647 -0.00000 0.00002 -0.00001 0.00001 2.13648 A75 2.06280 0.00000 -0.00001 0.00001 -0.00000 2.06280 A76 2.10002 -0.00000 0.00001 -0.00001 0.00000 2.10002 A77 2.12036 -0.00000 -0.00000 -0.00000 -0.00000 2.12036 A78 2.08239 -0.00000 0.00000 -0.00000 0.00000 2.08239 A79 2.11995 -0.00000 -0.00000 0.00000 -0.00000 2.11995 A80 2.08085 0.00000 0.00000 -0.00000 -0.00000 2.08085 A81 2.08310 -0.00000 0.00000 -0.00001 -0.00001 2.08309 A82 2.05286 0.00000 0.00000 0.00001 0.00002 2.05288 A83 2.14722 -0.00000 -0.00000 -0.00000 -0.00001 2.14721 A84 3.14088 0.00000 0.00003 -0.00001 0.00002 3.14090 A85 3.14256 0.00000 -0.00011 0.00018 0.00007 3.14263 D1 0.00052 0.00000 -0.00003 0.00009 0.00006 0.00058 D2 3.11768 -0.00000 0.00005 0.00001 0.00006 3.11774 D3 0.00687 -0.00000 -0.00001 -0.00007 -0.00008 0.00679 D4 -3.11209 -0.00000 -0.00004 -0.00004 -0.00008 -3.11217 D5 1.26383 -0.00000 0.00012 0.00002 0.00014 1.26397 D6 -0.84237 -0.00000 0.00016 -0.00001 0.00015 -0.84222 D7 -2.94075 0.00000 0.00015 0.00000 0.00015 -2.94060 D8 0.00291 -0.00000 0.00007 -0.00007 0.00000 0.00292 D9 3.10980 0.00000 -0.00017 0.00002 -0.00015 3.10965 D10 -0.00411 0.00000 -0.00017 0.00029 0.00012 -0.00398 D11 -3.13595 -0.00000 0.00003 -0.00002 0.00001 -3.13594 D12 -3.10714 0.00000 0.00010 0.00020 0.00030 -3.10684 D13 0.04420 -0.00000 0.00030 -0.00011 0.00019 0.04439 D14 -1.56996 -0.00000 -0.00019 -0.00012 -0.00031 -1.57027 D15 2.56756 -0.00000 -0.00020 -0.00015 -0.00034 2.56721 D16 0.52665 -0.00000 -0.00018 -0.00015 -0.00033 0.52632 D17 1.52933 -0.00000 -0.00048 -0.00002 -0.00050 1.52882 D18 -0.61635 -0.00000 -0.00049 -0.00004 -0.00053 -0.61688 D19 -2.65725 -0.00000 -0.00047 -0.00005 -0.00052 -2.65777 D20 -0.00089 -0.00000 0.00005 -0.00018 -0.00013 -0.00102 D21 3.13315 0.00000 -0.00007 0.00011 0.00003 3.13318 D22 -0.00146 0.00001 -0.00014 0.00035 0.00020 -0.00126 D23 -3.13535 0.00000 -0.00002 0.00005 0.00003 -3.13532 D24 0.00327 -0.00001 0.00018 -0.00037 -0.00019 0.00308 D25 3.13468 -0.00000 -0.00003 -0.00005 -0.00007 3.13461 D26 -0.00783 -0.00000 0.00005 -0.00008 -0.00002 -0.00785 D27 -3.12473 0.00000 -0.00003 0.00001 -0.00002 -3.12475 D28 0.01345 -0.00000 -0.00006 0.00002 -0.00004 0.01340 D29 3.14067 0.00000 -0.00002 0.00003 0.00002 3.14068 D30 0.91777 -0.00000 0.00009 -0.00010 -0.00002 0.91776 D31 3.03496 0.00000 0.00002 -0.00005 -0.00003 3.03492 D32 -1.13482 -0.00000 0.00005 -0.00008 -0.00003 -1.13485 D33 3.04766 0.00000 0.00009 -0.00007 0.00002 3.04767 D34 -1.11835 0.00000 0.00002 -0.00002 -0.00000 -1.11835 D35 0.99506 -0.00000 0.00006 -0.00005 0.00001 0.99507 D36 -1.14687 -0.00000 0.00012 -0.00009 0.00003 -1.14685 D37 0.97031 0.00000 0.00005 -0.00004 0.00001 0.97032 D38 3.08372 -0.00000 0.00008 -0.00007 0.00002 3.08374 D39 -1.05000 -0.00000 0.00002 0.00001 0.00003 -1.04997 D40 1.07832 -0.00000 0.00005 -0.00001 0.00004 1.07836 D41 -3.14063 -0.00000 0.00001 0.00001 0.00002 -3.14061 D42 3.12121 -0.00000 0.00007 -0.00003 0.00005 3.12126 D43 -1.03365 -0.00000 0.00010 -0.00004 0.00006 -1.03359 D44 1.03059 -0.00000 0.00006 -0.00002 0.00004 1.03062 D45 1.01532 0.00000 0.00003 0.00000 0.00004 1.01536 D46 -3.13954 0.00000 0.00006 -0.00002 0.00004 -3.13949 D47 -1.07530 0.00000 0.00002 0.00000 0.00002 -1.07528 D48 -0.01423 0.00000 -0.00005 0.00006 0.00001 -0.01422 D49 -3.13930 0.00000 -0.00002 0.00007 0.00004 -3.13925 D50 2.06729 -0.00000 -0.00004 0.00005 0.00001 2.06730 D51 -1.05778 -0.00000 -0.00002 0.00006 0.00004 -1.05773 D52 -2.11309 -0.00000 -0.00002 0.00003 0.00001 -2.11307 D53 1.04503 -0.00000 0.00001 0.00004 0.00005 1.04508 D54 1.00584 0.00000 0.00002 -0.00006 -0.00004 1.00580 D55 3.10131 0.00000 0.00005 -0.00008 -0.00002 3.10129 D56 -1.09027 0.00000 0.00003 -0.00005 -0.00002 -1.09029 D57 -1.13197 -0.00000 0.00003 -0.00006 -0.00003 -1.13200 D58 0.96351 -0.00000 0.00006 -0.00007 -0.00001 0.96350 D59 3.05511 -0.00000 0.00004 -0.00005 -0.00001 3.05510 D60 3.08536 -0.00000 0.00003 -0.00007 -0.00005 3.08531 D61 -1.10235 -0.00000 0.00005 -0.00009 -0.00003 -1.10238 D62 0.98925 -0.00000 0.00003 -0.00007 -0.00004 0.98922 D63 2.36201 0.00000 -0.00039 0.00010 -0.00029 2.36172 D64 -0.80649 0.00000 -0.00030 0.00001 -0.00029 -0.80678 D65 -1.77271 0.00000 -0.00038 0.00009 -0.00029 -1.77300 D66 1.34197 -0.00000 -0.00029 0.00000 -0.00029 1.34168 D67 0.30124 0.00000 -0.00035 0.00010 -0.00025 0.30099 D68 -2.86726 0.00000 -0.00027 0.00001 -0.00026 -2.86751 D69 -0.01279 0.00000 0.00004 0.00005 0.00009 -0.01270 D70 -3.13888 0.00000 -0.00001 0.00003 0.00002 -3.13885 D71 3.10384 0.00000 0.00008 0.00001 0.00009 3.10392 D72 -0.02225 -0.00000 0.00004 -0.00001 0.00003 -0.02223 D73 2.87422 0.00000 0.00087 0.00007 0.00095 2.87516 D74 -0.26896 0.00000 0.00086 0.00007 0.00094 -0.26802 D75 -0.28367 0.00000 0.00092 0.00009 0.00101 -0.28266 D76 2.85634 0.00000 0.00091 0.00009 0.00100 2.85734 D77 3.12952 0.00000 0.00005 0.00000 0.00005 3.12957 D78 -0.03095 0.00000 0.00009 0.00000 0.00010 -0.03085 D79 -0.01050 0.00000 0.00006 0.00000 0.00006 -0.01044 D80 3.11221 0.00000 0.00010 0.00000 0.00010 3.11232 D81 -3.13263 -0.00000 -0.00005 -0.00000 -0.00005 -3.13268 D82 0.00093 -0.00000 -0.00005 -0.00001 -0.00006 0.00087 D83 0.00741 -0.00000 -0.00005 0.00000 -0.00005 0.00736 D84 3.14097 -0.00000 -0.00006 -0.00001 -0.00006 3.14091 D85 0.00625 -0.00000 -0.00003 0.00000 -0.00003 0.00623 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11670 -0.00000 -0.00007 -0.00000 -0.00007 -3.11677 D88 0.01549 -0.00000 -0.00004 0.00000 -0.00004 0.01545 D89 3.13950 -0.00000 0.00000 -0.00001 -0.00001 3.13950 D90 0.00121 -0.00000 -0.00002 -0.00000 -0.00002 0.00119 D91 0.00727 -0.00000 -0.00002 -0.00001 -0.00003 0.00723 D92 -3.13103 -0.00000 -0.00004 -0.00000 -0.00005 -3.13108 D93 3.14064 0.00000 0.00001 0.00001 0.00001 3.14066 D94 0.00244 0.00000 0.00000 0.00000 0.00001 0.00245 D95 -0.00425 0.00000 0.00002 0.00000 0.00003 -0.00422 D96 3.14074 0.00000 0.00002 -0.00000 0.00002 3.14075 D97 -0.00013 0.00000 0.00001 -0.00000 0.00001 -0.00012 D98 -3.13364 0.00000 0.00002 0.00000 0.00002 -3.13362 D99 3.13806 0.00000 0.00001 0.00000 0.00002 3.13808 D100 0.00455 0.00000 0.00002 0.00001 0.00003 0.00458 D101 -3.12593 0.00000 0.00003 -0.00001 0.00003 -3.12590 D102 0.01419 -0.00000 0.00004 -0.00001 0.00003 0.01421 D103 0.00004 0.00000 0.00001 -0.00002 -0.00000 0.00004 D104 3.14015 0.00000 0.00001 -0.00002 -0.00001 3.14015 D105 -0.01285 -0.00000 -0.00002 -0.00002 -0.00004 -0.01289 D106 3.12581 -0.00000 -0.00004 0.00001 -0.00003 3.12577 D107 -3.13842 -0.00000 -0.00000 -0.00001 -0.00001 -3.13843 D108 0.00023 -0.00000 -0.00001 0.00002 0.00000 0.00023 D109 3.14118 0.00000 -0.00001 0.00002 0.00001 3.14118 D110 -0.00028 0.00000 0.00001 -0.00000 0.00001 -0.00027 D111 0.00108 0.00000 -0.00001 0.00002 0.00001 0.00108 D112 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14037 D113 -3.14121 -0.00000 -0.00001 0.00000 -0.00001 -3.14122 D114 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00002 D115 0.00024 -0.00000 -0.00003 0.00002 -0.00001 0.00024 D116 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D117 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 D118 -3.14082 0.00000 0.00002 -0.00001 0.00001 -3.14081 D119 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D120 0.00114 0.00000 -0.00001 0.00001 0.00000 0.00114 D121 3.13844 0.00000 -0.00002 0.00002 0.00001 3.13844 D122 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D123 -0.00389 0.00000 -0.00001 0.00001 0.00000 -0.00389 D124 3.14059 0.00000 0.00000 -0.00001 -0.00001 3.14058 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002896 0.000006 NO RMS Displacement 0.000475 0.000004 NO Predicted change in Energy=-1.107695D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963535 7.975121 6.691612 2 9 0 -2.003593 10.810948 2.800729 3 9 0 2.378823 9.373487 -0.043455 4 8 0 1.082034 8.428593 4.470369 5 7 0 1.113252 11.198747 5.093654 6 7 0 2.112982 10.926911 5.956709 7 7 0 2.705982 12.604862 4.561769 8 7 0 -0.487901 7.381173 6.489927 9 7 0 3.762564 4.213686 11.975182 10 6 0 3.041480 11.794880 5.597787 11 6 0 1.484307 12.196008 4.270841 12 6 0 -0.111086 10.433373 5.112771 13 6 0 -0.055858 9.193752 4.179907 14 6 0 -1.351358 8.339688 4.376170 15 6 0 -1.360672 7.114902 3.454457 16 6 0 -1.473395 7.892356 5.806003 17 6 0 -2.183265 7.278287 8.048649 18 6 0 -0.863591 7.033517 7.768755 19 6 0 2.979287 4.694723 11.263862 20 6 0 0.123848 6.440346 8.680223 21 6 0 -0.114351 6.365201 10.059971 22 6 0 0.815910 5.791603 10.910111 23 6 0 2.015128 5.285282 10.389907 24 6 0 2.268575 5.362442 9.014382 25 6 0 1.328727 5.935377 8.172660 26 6 0 0.064231 9.648508 2.730772 27 6 0 1.180861 9.295928 1.972550 28 6 0 1.292683 9.728584 0.660440 29 6 0 0.325502 10.512589 0.051851 30 6 0 -0.793177 10.871580 0.796108 31 6 0 -0.902910 10.438565 2.107011 32 1 0 3.993749 11.848449 6.108242 33 1 0 0.840825 12.589264 3.496084 34 1 0 0.910559 7.991672 5.326719 35 1 0 -2.211802 8.971749 4.139126 36 1 0 -2.733273 7.070789 8.955328 37 1 0 -1.027757 6.773873 10.479665 38 1 0 0.624775 5.740265 11.976546 39 1 0 3.197141 4.971108 8.612750 40 1 0 1.519774 5.989353 7.106755 41 1 0 1.956696 8.685018 2.416866 42 1 0 0.447646 10.832201 -0.976878 43 1 0 -1.582485 11.482842 0.372605 44 1 0 -0.939943 11.085770 4.832681 45 1 0 -0.256260 10.108637 6.144661 46 1 0 -0.476878 6.499218 3.636722 47 1 0 -2.252540 6.509264 3.634517 48 1 0 -1.361070 7.422517 2.405896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909417 0.000000 3 F 8.709612 5.418602 0.000000 4 O 4.637477 4.240803 4.790521 0.000000 5 N 5.437410 3.888781 5.596707 2.839580 0.000000 6 N 5.918122 5.188433 6.203689 3.084421 1.348413 7 N 7.623265 5.338491 5.635326 4.481828 2.190171 8 N 2.553862 5.260310 7.407598 2.764127 4.368883 9 N 9.343709 12.686332 13.152411 9.015148 10.157035 10 C 7.200501 5.851873 6.174615 4.054921 2.080285 11 C 6.592369 4.030517 5.232584 3.794081 1.345077 12 C 4.083161 3.011591 5.823201 2.419785 1.444011 13 C 4.030919 2.882903 4.878193 1.401654 2.494345 14 C 2.844872 3.002425 5.875039 2.436837 3.842305 15 C 3.713262 3.808079 5.596465 2.953756 5.048273 16 C 1.735417 4.222672 7.158875 2.932863 4.257981 17 C 1.713461 6.328716 9.522849 4.978902 5.913461 18 C 2.540988 6.344279 8.776066 4.075665 5.330405 19 C 8.184352 11.569871 12.251808 7.980783 9.157286 20 C 3.980206 7.628671 9.475800 4.753327 6.040264 21 C 4.696332 8.719547 10.832586 6.077217 7.038074 22 C 6.070230 9.945125 11.629841 6.963822 7.947126 23 C 6.760155 10.211695 11.211634 6.766978 7.989540 24 C 6.292561 9.303071 9.906819 5.608673 7.125261 25 C 4.977707 7.983307 8.968157 4.470340 6.101621 26 C 5.258882 2.373195 3.623439 2.355910 3.014449 27 C 6.417951 3.622418 2.346360 2.645966 3.656034 28 C 7.587164 4.076492 1.342111 4.031117 4.674073 29 C 7.832173 3.615249 2.350056 4.943549 5.148897 30 C 6.917867 2.342495 3.607040 4.794246 4.712792 31 C 5.597615 1.353298 4.065546 3.683131 3.682774 32 H 7.984159 6.927060 6.824720 4.780808 3.122301 33 H 6.780477 3.425877 5.023444 4.280023 2.135412 34 H 4.107531 4.777157 5.736199 0.976544 3.221915 35 H 2.841400 2.284144 6.223281 3.354713 4.114199 36 H 2.448519 7.238806 10.602549 6.042769 6.837274 37 H 4.420360 8.730194 11.362167 6.580346 7.291951 38 H 6.767649 10.808134 12.679015 7.986168 8.798173 39 H 7.118202 9.743252 9.745793 5.795447 7.450512 40 H 4.920943 7.362320 7.957125 3.618292 5.599610 41 H 6.556377 4.511188 2.589471 2.246700 3.767682 42 H 8.865935 4.503259 2.593948 5.987678 6.117904 43 H 7.358073 2.554321 4.507155 5.763659 5.443896 44 H 4.150505 2.309915 6.141890 3.358608 2.072795 45 H 3.490040 3.837746 6.765862 2.723386 2.041696 46 H 4.206436 4.649813 5.473587 2.616804 5.170758 47 H 3.464113 4.388812 6.571208 3.937240 5.953897 48 H 4.608756 3.471339 4.877746 3.353058 5.254163 6 7 8 9 10 6 N 0.000000 7 N 2.261200 0.000000 8 N 4.429579 6.419160 0.000000 9 N 9.165725 11.246639 7.628070 0.000000 10 C 1.320721 1.357190 5.721298 9.933056 0.000000 11 C 2.201815 1.320716 5.656552 11.325404 2.084821 12 C 2.429463 3.599284 3.369639 10.039041 3.468086 13 C 3.296169 4.405594 2.967877 10.007382 4.285995 14 C 4.603637 5.889666 2.476343 10.045947 5.720815 15 C 5.732272 6.921234 3.169654 10.356995 6.773108 16 C 4.700354 6.420516 1.303939 8.888568 5.971360 17 C 6.012188 8.027171 2.305310 7.756437 7.328321 18 C 5.225133 7.352993 1.377465 6.859065 6.529415 19 C 8.231435 10.371261 6.482967 1.162280 9.084079 20 C 5.612793 7.850500 2.461055 5.390270 6.832644 21 C 6.527401 8.781678 3.730543 4.829857 7.704009 22 C 7.251895 9.502333 4.874904 3.508128 8.319452 23 C 7.175709 9.381936 5.086036 2.591321 8.148169 24 C 6.351133 8.512916 4.248095 3.509697 7.324395 25 C 5.517328 7.708268 2.867413 4.831868 6.625501 26 C 4.029685 4.367085 4.424579 11.343459 4.657328 27 C 4.404824 4.469798 5.182446 11.512906 4.780064 28 C 5.491752 5.048837 6.531748 12.827228 5.630743 29 C 6.183372 5.512136 7.205290 13.916011 6.306997 30 C 5.922889 5.424812 6.685484 13.786007 6.213952 31 C 4.914698 4.872657 5.360021 12.565689 5.439055 32 H 2.099876 2.149903 6.339355 9.631408 1.081781 33 H 3.230554 2.148195 6.152464 12.271184 3.145010 34 H 3.233935 5.009013 1.918711 8.161444 4.367916 35 H 5.082324 6.128845 3.320847 10.942393 6.139604 36 H 6.880957 8.917108 3.349064 7.712227 8.181558 37 H 6.897035 9.108388 4.071642 5.633675 8.099502 38 H 8.084213 10.316639 5.833834 3.489436 9.120712 39 H 6.610715 8.655974 4.888183 3.492754 7.461776 40 H 5.104310 7.186724 2.519603 5.646652 6.188434 41 H 4.192970 4.530697 4.926042 10.705856 4.578892 42 H 7.131405 6.238511 8.278769 14.918085 7.133088 43 H 6.719207 6.099096 7.446034 14.697957 6.984336 44 H 3.257149 3.959015 4.083484 10.970616 4.115817 45 H 2.513604 4.184683 2.758971 9.213921 3.744005 46 H 5.629758 6.947316 2.986426 9.629456 6.653469 47 H 6.630683 7.912209 3.468074 10.536500 7.734262 48 H 6.079316 6.931479 4.176535 11.318986 6.977691 11 12 13 14 15 11 C 0.000000 12 C 2.522104 0.000000 13 C 3.375489 1.552400 0.000000 14 C 4.787828 2.542513 1.564054 0.000000 15 C 5.880309 3.914552 2.559381 1.532886 0.000000 16 C 5.442990 2.965336 2.519370 1.503137 2.479296 17 C 7.204644 4.782036 4.812694 3.912255 4.670112 18 C 6.663283 4.379445 4.266014 3.667919 4.343602 19 C 10.363715 8.962055 8.923888 8.915186 9.256312 20 C 7.377069 5.359680 5.278862 4.930375 5.474254 21 C 8.370666 6.405062 6.525279 6.142831 6.763740 22 C 9.248950 7.484284 7.591459 7.340448 7.878795 23 C 9.245695 7.672795 7.624251 7.538411 7.927420 24 C 8.355471 6.826397 6.591970 6.594006 6.866973 25 C 7.378611 5.627428 5.336305 5.232294 5.557480 26 C 3.298210 2.514094 1.523554 2.534608 2.995534 27 C 3.712774 3.581047 2.532260 3.619933 3.662282 28 C 4.377202 4.721286 3.806738 4.767246 4.655981 29 C 4.687921 5.080334 4.350358 5.121825 5.095605 30 C 4.360598 4.392135 3.848226 4.420281 4.636971 31 C 3.670092 3.108312 2.562022 3.123376 3.615507 32 H 3.129559 4.454557 5.212026 6.624322 7.623573 33 H 1.081188 2.857915 3.577871 4.862007 5.900590 34 H 4.372700 2.655454 1.922013 2.478089 3.071251 35 H 4.906569 2.738126 2.167728 1.093644 2.154316 36 H 8.124055 5.740042 5.871981 4.948583 5.669705 37 H 8.617396 6.560166 6.818163 6.309449 7.041355 38 H 10.089267 8.347345 8.554379 8.272110 8.857631 39 H 8.601463 7.282209 6.932736 7.069992 7.209542 40 H 6.823946 5.136632 4.617058 4.606904 4.785719 41 H 3.998428 3.821043 2.723508 3.860226 3.814025 42 H 5.520253 6.128219 5.434195 6.172857 6.060121 43 H 5.010994 5.073023 4.697454 5.095230 5.350319 44 H 2.724937 1.091364 2.188025 2.814006 4.224252 45 H 3.301196 1.091479 2.176564 2.730564 4.173652 46 H 6.058199 4.217830 2.780794 2.167677 1.092418 47 H 6.834325 4.708470 3.511315 2.170859 1.092999 48 H 5.861776 4.237320 2.826299 2.173310 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431143 0.000000 18 C 2.227524 1.371055 0.000000 19 C 7.735597 6.607899 5.696792 0.000000 20 C 3.594532 2.534522 1.468898 4.227992 0.000000 21 C 4.719687 3.026474 2.501535 3.716241 1.402173 22 C 5.975450 4.403776 3.772426 2.451221 2.423266 23 C 6.322879 5.203850 4.267761 1.429042 2.798952 24 C 5.540442 4.941860 3.762252 2.451758 2.423508 25 C 4.157249 3.762030 2.485017 3.717405 1.401552 26 C 3.860752 6.240913 5.751548 10.288399 6.759573 27 C 4.869337 7.232371 6.549372 10.523017 7.366444 28 C 6.123703 8.524775 7.901964 11.858201 8.746176 29 C 6.573577 8.983507 8.548011 12.907336 9.543198 30 C 5.868348 8.212395 7.959490 12.726308 9.090437 31 C 4.526718 6.850527 6.606909 11.485255 7.761901 32 H 6.755122 7.925090 7.038084 8.876111 7.130133 33 H 5.722961 7.620855 7.212980 11.279857 8.074562 34 H 2.433683 4.182053 3.166893 7.099238 3.777766 35 H 2.118681 4.260633 4.329968 9.798072 5.699546 36 H 3.490059 1.080570 2.214736 6.603662 2.938755 37 H 4.826253 2.738516 2.728259 4.581946 2.162273 38 H 6.863630 5.067442 4.646853 2.672977 3.406873 39 H 6.182672 5.881331 4.631998 2.674367 3.407102 40 H 3.777888 4.032494 2.684949 4.592143 2.151233 41 H 4.886725 7.129877 6.270900 9.758969 6.901270 42 H 7.638099 10.050479 9.624731 13.925285 10.613804 43 H 6.513470 8.772734 8.661197 13.620124 9.866856 44 H 3.380801 5.136655 5.004709 9.877547 6.124965 45 H 2.551079 3.917830 3.530282 8.123142 4.475479 46 H 2.763993 4.794142 4.184342 8.565894 5.079492 47 H 2.689863 4.481156 4.392715 9.427167 5.577734 48 H 3.434253 5.704162 5.399913 10.234409 6.522026 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410345 1.401819 0.000000 24 C 2.788748 2.426562 1.400806 0.000000 25 C 2.414367 2.788780 2.410385 1.385664 0.000000 26 C 8.033004 9.074267 9.028072 7.919170 6.708236 27 C 8.699029 9.606950 9.361259 8.138970 7.053831 28 C 10.081828 10.990127 10.720418 9.476492 8.415650 29 C 10.842359 11.850317 11.707048 10.517914 9.375759 30 C 10.324117 11.431902 11.451387 10.356880 9.125902 31 C 8.970155 10.101642 10.182221 9.139864 7.877246 32 H 7.909403 8.357152 8.082249 7.313697 6.806510 33 H 9.095929 10.058659 10.111970 9.204186 8.147553 34 H 5.108769 6.001961 5.846408 4.728205 3.535901 35 H 6.800720 8.070106 8.398168 7.541153 6.166384 36 H 2.928624 4.249023 5.271941 5.285869 4.289705 37 H 1.085111 2.132896 3.388673 3.873628 3.402700 38 H 2.147118 1.084644 2.158128 3.408701 3.873392 39 H 3.873490 3.409009 2.157347 1.084752 2.148131 40 H 3.396043 3.872990 3.394139 2.143073 1.084235 41 H 8.251535 9.044803 8.667814 7.393511 6.409683 42 H 11.919814 12.916802 12.744768 11.535135 10.414857 43 H 11.053990 12.213989 12.316610 11.268108 10.004517 44 H 7.091539 8.249023 8.559256 7.780597 6.544377 45 H 5.418772 6.518884 6.815135 6.093969 4.903168 46 H 6.434866 7.421200 7.299948 6.144021 4.914556 47 H 6.773408 7.928726 8.083713 7.120297 5.809437 48 H 7.826690 8.928651 8.928097 7.816030 6.534689 26 27 28 29 30 26 C 0.000000 27 C 1.395018 0.000000 28 C 2.408689 1.386120 0.000000 29 C 2.826927 2.429195 1.385816 0.000000 30 C 2.444172 2.786310 2.382365 1.390768 0.000000 31 C 1.395933 2.380295 2.723467 2.395445 1.384922 32 H 5.629224 5.615305 6.439575 7.205583 7.217181 33 H 3.136375 3.644563 4.053214 4.054735 3.593086 34 H 3.193793 3.608960 4.993700 5.875504 5.632319 35 H 2.760759 4.038479 4.995546 5.051527 4.098491 36 H 7.294913 8.308482 9.595694 10.023671 9.207760 37 H 8.336744 9.143837 10.513417 11.160135 10.517485 38 H 10.053502 10.631646 12.016948 12.847684 12.383181 39 H 8.141920 8.176901 9.460432 10.594495 10.575354 40 H 5.887041 6.116237 7.455762 8.465082 8.307235 41 H 2.146689 1.082842 2.148249 3.405012 3.869071 42 H 3.910858 3.405417 2.147760 1.084138 2.164411 43 H 3.411364 3.870207 3.380365 2.164414 1.084437 44 H 2.737172 3.985184 4.922821 4.978576 4.044914 45 H 3.459635 4.486906 5.711422 6.133837 5.429307 46 H 3.321380 3.652280 4.734808 5.440796 5.223665 47 H 4.004876 4.723968 5.637176 5.958893 5.405192 48 H 2.663092 3.187298 3.925171 4.234926 3.848371 31 32 33 34 35 31 C 0.000000 32 H 6.478804 0.000000 33 H 3.097683 4.160903 0.000000 34 H 4.431983 4.999156 4.949135 0.000000 35 H 2.827409 7.117702 4.776866 3.481389 0.000000 36 H 7.848031 8.728388 8.545823 5.224207 5.203977 37 H 9.140399 8.371152 9.277973 5.638524 6.814327 38 H 11.037009 9.115749 10.902922 7.026429 8.939452 39 H 9.435473 7.362402 9.474640 5.015004 8.079301 40 H 7.117747 6.437902 7.553592 2.747536 5.623715 41 H 3.368721 5.270971 4.201549 3.168970 4.519377 42 H 3.389591 7.987899 4.821747 6.929519 6.058668 43 H 2.135532 8.007845 4.105206 6.553379 4.570373 44 H 2.801700 5.152674 2.686656 3.638938 2.562758 45 H 4.102393 4.592478 3.791051 2.551869 3.023049 46 H 4.247349 7.396566 6.232558 2.647355 3.061989 47 H 4.426532 8.581511 6.823083 3.881530 2.513986 48 H 3.065255 7.872124 5.721200 3.743721 2.475470 36 37 38 39 40 36 H 0.000000 37 H 2.306631 0.000000 38 H 4.708985 2.457613 0.000000 39 H 6.300463 4.958336 4.303928 0.000000 40 H 4.761841 4.299059 4.957614 2.473541 0.000000 41 H 8.206889 8.807279 10.091237 7.329449 5.427022 42 H 11.086712 12.243334 13.919425 11.570355 9.484080 43 H 9.718726 11.163994 13.133949 11.538956 9.227741 44 H 6.027630 7.105533 9.058564 8.294184 6.098778 45 H 4.823273 5.523415 7.339603 6.664206 4.587856 46 H 5.805650 6.870573 8.446438 6.371373 4.035804 47 H 5.371912 6.958891 8.857751 7.539745 5.153358 48 H 6.700874 8.106638 9.918210 8.081568 5.696604 41 42 43 44 45 41 H 0.000000 42 H 4.290120 0.000000 43 H 4.953042 2.523068 0.000000 44 H 4.471050 5.978351 4.523582 0.000000 45 H 4.562929 7.192729 6.079798 1.772993 0.000000 46 H 3.491139 6.396467 6.059152 4.762478 4.400719 47 H 4.892264 6.873409 5.985442 4.909472 4.820938 48 H 3.549873 5.132306 4.546376 4.414301 4.734365 46 47 48 46 H 0.000000 47 H 1.775691 0.000000 48 H 1.774601 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306575 0.0724252 0.0656116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9940225260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000895 0.000006 0.000126 Rot= 1.000000 0.000003 -0.000012 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2775 383. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764287 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011096 0.000001456 -0.000000702 2 9 -0.000003276 0.000001120 0.000001655 3 9 -0.000007535 0.000003263 0.000005232 4 8 -0.000004324 0.000003959 0.000004323 5 7 0.000003382 -0.000013468 0.000011851 6 7 -0.000008899 0.000004961 -0.000000382 7 7 -0.000012229 0.000009664 0.000014749 8 7 0.000015190 -0.000003875 0.000007853 9 7 0.000001421 -0.000001508 0.000001744 10 6 0.000009729 -0.000006147 -0.000011347 11 6 0.000011846 0.000002905 -0.000013751 12 6 -0.000001349 0.000016736 0.000004163 13 6 0.000008564 -0.000016642 0.000006343 14 6 0.000002848 0.000002472 -0.000000059 15 6 -0.000006184 -0.000000873 -0.000002510 16 6 -0.000031079 0.000003159 -0.000002586 17 6 -0.000000221 -0.000004650 0.000002493 18 6 -0.000000881 0.000003212 -0.000006238 19 6 -0.000005497 0.000000106 -0.000006038 20 6 -0.000000028 -0.000000053 -0.000004309 21 6 0.000000412 -0.000002772 0.000008798 22 6 -0.000009606 0.000003753 0.000001088 23 6 0.000007727 -0.000003881 -0.000001302 24 6 0.000000193 -0.000000958 -0.000001380 25 6 0.000002107 -0.000000432 -0.000002310 26 6 -0.000000532 0.000004101 -0.000004673 27 6 -0.000002115 -0.000000099 0.000001552 28 6 0.000012336 -0.000001486 -0.000011775 29 6 -0.000002894 0.000001210 0.000004572 30 6 -0.000001465 0.000001520 0.000003076 31 6 0.000003688 -0.000001692 -0.000007453 32 1 -0.000000749 -0.000000839 0.000001619 33 1 0.000001753 -0.000001828 0.000000701 34 1 0.000001870 0.000002580 -0.000003099 35 1 0.000001707 0.000001351 0.000000302 36 1 -0.000003062 0.000000020 -0.000001871 37 1 0.000000352 -0.000001492 -0.000000177 38 1 -0.000001078 -0.000001165 0.000000165 39 1 0.000000863 -0.000000743 -0.000001990 40 1 0.000001756 -0.000001744 0.000000673 41 1 -0.000000896 0.000000585 0.000002519 42 1 0.000001014 0.000001319 -0.000000339 43 1 0.000000549 0.000001098 -0.000000008 44 1 -0.000000331 -0.000002813 0.000003801 45 1 -0.000000928 -0.000002516 -0.000002603 46 1 0.000002029 0.000000639 0.000000537 47 1 0.000002628 0.000001153 -0.000000983 48 1 0.000000098 -0.000000665 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031079 RMS 0.000005812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014722 RMS 0.000002682 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= -7.06D-09 DEPred=-1.11D-08 R= 6.38D-01 Trust test= 6.38D-01 RLast= 2.42D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00142 0.00293 0.00331 0.00423 0.00772 Eigenvalues --- 0.00956 0.01008 0.01320 0.01613 0.01651 Eigenvalues --- 0.01802 0.01876 0.02050 0.02065 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02185 Eigenvalues --- 0.02192 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02244 0.02259 0.02268 0.02270 0.02284 Eigenvalues --- 0.02417 0.02488 0.02516 0.03142 0.04490 Eigenvalues --- 0.04690 0.04752 0.05126 0.05407 0.05570 Eigenvalues --- 0.05627 0.05779 0.05822 0.05960 0.06590 Eigenvalues --- 0.07034 0.08473 0.08500 0.09679 0.12736 Eigenvalues --- 0.15312 0.15632 0.15748 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16021 0.16043 0.16241 0.16728 0.18228 Eigenvalues --- 0.19051 0.19651 0.20722 0.22009 0.22273 Eigenvalues --- 0.22588 0.22921 0.23262 0.23499 0.23831 Eigenvalues --- 0.23999 0.24538 0.24758 0.24949 0.24983 Eigenvalues --- 0.25047 0.25277 0.25371 0.25833 0.26306 Eigenvalues --- 0.27266 0.27962 0.29332 0.30104 0.31010 Eigenvalues --- 0.31915 0.33381 0.34115 0.34476 0.34528 Eigenvalues --- 0.34537 0.34625 0.34794 0.34837 0.35325 Eigenvalues --- 0.35419 0.35452 0.35480 0.35486 0.35537 Eigenvalues --- 0.35667 0.35871 0.35972 0.36043 0.36441 Eigenvalues --- 0.39661 0.40008 0.41118 0.41745 0.42460 Eigenvalues --- 0.43121 0.43550 0.45511 0.46569 0.46732 Eigenvalues --- 0.46904 0.47018 0.47267 0.47634 0.47704 Eigenvalues --- 0.47977 0.48142 0.51198 0.51338 0.52353 Eigenvalues --- 0.53952 0.54457 0.54541 0.57155 0.60520 Eigenvalues --- 0.65352 0.69307 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.51218538D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07273 -0.07273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020678 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 3.27946 -0.00001 0.00000 -0.00003 -0.00003 3.27943 R2 3.23797 -0.00000 -0.00000 -0.00000 -0.00000 3.23797 R3 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55737 R4 2.53622 -0.00001 0.00000 -0.00001 -0.00001 2.53621 R5 2.64874 -0.00001 0.00000 -0.00001 -0.00001 2.64873 R6 1.84540 -0.00000 0.00000 0.00001 0.00001 1.84541 R7 2.54813 -0.00001 0.00000 -0.00001 -0.00001 2.54812 R8 2.54183 0.00001 -0.00000 0.00001 0.00001 2.54184 R9 2.72879 0.00000 -0.00000 -0.00000 -0.00000 2.72878 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.56472 -0.00000 -0.00000 -0.00000 -0.00000 2.56471 R12 2.49579 -0.00000 0.00000 -0.00000 -0.00000 2.49579 R13 2.46409 0.00001 -0.00000 0.00002 0.00002 2.46411 R14 2.60303 -0.00000 0.00000 -0.00000 -0.00000 2.60303 R15 2.19639 0.00000 -0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93361 0.00001 -0.00000 0.00001 0.00001 2.93362 R19 2.06238 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00001 0.00001 2.95564 R22 2.87910 0.00001 -0.00000 0.00002 0.00002 2.87912 R23 2.89674 0.00000 -0.00000 0.00001 0.00001 2.89674 R24 2.84052 0.00000 -0.00000 0.00000 0.00000 2.84052 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06669 R26 2.06437 0.00000 -0.00000 0.00000 0.00000 2.06437 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06500 0.00000 -0.00000 0.00000 0.00000 2.06500 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 -0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 -0.00000 0.00000 0.00000 2.77582 R32 2.70050 -0.00000 0.00000 -0.00001 -0.00001 2.70049 R33 2.64972 0.00001 -0.00000 0.00001 0.00001 2.64973 R34 2.64855 0.00000 -0.00000 0.00000 0.00000 2.64855 R35 2.61653 -0.00001 -0.00000 -0.00001 -0.00001 2.61652 R36 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R37 2.64905 0.00001 -0.00000 0.00001 0.00001 2.64906 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 -0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 -0.00000 0.00000 0.00000 2.61853 R41 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61939 0.00000 -0.00000 0.00001 0.00001 2.61939 R46 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.61712 -0.00000 -0.00000 -0.00001 -0.00001 2.61712 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56455 0.00000 -0.00000 0.00001 0.00001 1.56455 A2 1.85815 0.00000 -0.00000 -0.00001 -0.00001 1.85814 A3 1.91397 -0.00000 0.00000 -0.00001 -0.00001 1.91396 A4 2.10982 0.00000 -0.00000 0.00001 0.00001 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78728 0.00000 -0.00000 0.00001 0.00001 1.78730 A7 1.78448 0.00000 -0.00000 0.00001 0.00001 1.78449 A8 1.96033 -0.00000 0.00000 -0.00000 0.00000 1.96033 A9 2.01073 -0.00000 0.00000 -0.00001 -0.00001 2.01072 A10 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A11 2.15107 0.00000 -0.00000 0.00001 0.00001 2.15108 A12 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A13 2.14580 0.00000 0.00000 -0.00001 -0.00001 2.14579 A14 2.20903 0.00000 -0.00000 0.00001 0.00001 2.20904 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96613 A16 1.90042 0.00000 0.00000 0.00003 0.00003 1.90046 A17 1.85770 0.00000 -0.00000 -0.00000 -0.00001 1.85769 A18 1.92852 0.00000 0.00000 0.00001 0.00001 1.92853 A19 1.91269 -0.00000 0.00000 -0.00003 -0.00003 1.91266 A20 1.89596 -0.00000 -0.00000 -0.00001 -0.00001 1.89595 A21 1.91799 -0.00000 -0.00000 -0.00001 -0.00002 1.91798 A22 1.92659 0.00000 -0.00000 0.00002 0.00002 1.92661 A23 1.87136 0.00000 0.00000 0.00001 0.00001 1.87137 A24 1.90833 0.00000 -0.00000 -0.00000 -0.00000 1.90833 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92584 -0.00001 0.00000 -0.00001 -0.00001 1.92583 A27 1.94538 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A29 1.88482 -0.00000 -0.00000 -0.00001 -0.00001 1.88481 A30 1.91101 -0.00000 0.00000 -0.00000 0.00000 1.91101 A31 1.90357 0.00000 0.00000 0.00001 0.00001 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92312 -0.00000 0.00000 -0.00002 -0.00002 1.92310 A34 1.92691 0.00000 0.00000 0.00001 0.00001 1.92692 A35 1.93056 0.00000 -0.00000 0.00001 0.00001 1.93057 A36 1.89692 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Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001047 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-5.659883D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963603 7.975085 6.691618 2 9 0 -2.003661 10.810917 2.800656 3 9 0 2.378770 9.373407 -0.043482 4 8 0 1.081970 8.428599 4.470369 5 7 0 1.113335 11.198639 5.093735 6 7 0 2.112901 10.926765 5.956962 7 7 0 2.706255 12.604631 4.562083 8 7 0 -0.487946 7.381273 6.489912 9 7 0 3.762728 4.213977 11.975133 10 6 0 3.041561 11.794596 5.598121 11 6 0 1.484625 12.195816 4.270917 12 6 0 -0.111096 10.433412 5.112730 13 6 0 -0.055909 9.193764 4.179889 14 6 0 -1.351445 8.339750 4.376165 15 6 0 -1.360822 7.114971 3.454440 16 6 0 -1.473483 7.892410 5.805998 17 6 0 -2.183309 7.278205 8.048615 18 6 0 -0.863614 7.033536 7.768723 19 6 0 2.979408 4.694924 11.263799 20 6 0 0.123864 6.440399 8.680175 21 6 0 -0.114415 6.365044 10.059903 22 6 0 0.815879 5.791496 10.910036 23 6 0 2.015218 5.285432 10.389849 24 6 0 2.268742 5.362796 9.014350 25 6 0 1.328859 5.935681 8.172633 26 6 0 0.064175 9.648492 2.730735 27 6 0 1.180806 9.295894 1.972526 28 6 0 1.292636 9.728519 0.660403 29 6 0 0.325452 10.512511 0.051800 30 6 0 -0.793232 10.871520 0.796044 31 6 0 -0.902969 10.438530 2.106951 32 1 0 3.993747 11.848108 6.108738 33 1 0 0.841303 12.589086 3.496036 34 1 0 0.910495 7.991730 5.326751 35 1 0 -2.211861 8.971858 4.139142 36 1 0 -2.733328 7.070638 8.955271 37 1 0 -1.027917 6.773507 10.479589 38 1 0 0.624677 5.739994 11.976452 39 1 0 3.197399 4.971662 8.612730 40 1 0 1.519978 5.989799 7.106750 41 1 0 1.956632 8.684997 2.416875 42 1 0 0.447602 10.832103 -0.976936 43 1 0 -1.582537 11.482770 0.372520 44 1 0 -0.939871 11.085883 4.832577 45 1 0 -0.256397 10.108679 6.144602 46 1 0 -0.477005 6.499300 3.636647 47 1 0 -2.252667 6.509319 3.634551 48 1 0 -1.361288 7.422586 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909482 0.000000 3 F 8.709640 5.418603 0.000000 4 O 4.637487 4.240813 4.790532 0.000000 5 N 5.437458 3.888985 5.596766 2.839487 0.000000 6 N 5.918025 5.188619 6.203945 3.084414 1.348410 7 N 7.623313 5.338852 5.635538 4.481735 2.190174 8 N 2.553856 5.260272 7.407556 2.764070 4.368718 9 N 9.343714 12.686287 13.152268 9.015042 10.156693 10 C 7.200445 5.852154 6.174879 4.054844 2.080295 11 C 6.592503 4.030850 5.232545 3.793920 1.345083 12 C 4.083265 3.011643 5.823192 2.419774 1.444010 13 C 4.030962 2.882916 4.878195 1.401650 2.494348 14 C 2.844883 3.002379 5.875051 2.436858 3.842303 15 C 3.713224 3.807977 5.596475 2.953805 5.048276 16 C 1.735401 4.222658 7.158883 2.932873 4.257944 17 C 1.713459 6.328775 9.522838 4.978885 5.913457 18 C 2.540989 6.344289 8.776024 4.075615 5.330288 19 C 8.184356 11.569837 12.251675 7.980682 9.156976 20 C 3.980210 7.628665 9.475723 4.753249 6.040070 21 C 4.696322 8.719615 10.832571 6.077210 7.038027 22 C 6.070222 9.945171 11.629801 6.963794 7.947014 23 C 6.760163 10.211671 11.211516 6.766882 7.989257 24 C 6.292581 9.302980 9.906635 5.608506 7.124833 25 C 4.977731 7.983217 8.967988 4.470163 6.101212 26 C 5.258928 2.373197 3.623438 2.355922 3.014541 27 C 6.417983 3.622420 2.346361 2.645976 3.656082 28 C 7.587204 4.076499 1.342104 4.031131 4.674167 29 C 7.832216 3.615249 2.350053 4.943557 5.149042 30 C 6.917922 2.342495 3.607040 4.794258 4.712977 31 C 5.597673 1.353300 4.065546 3.683144 3.682951 32 H 7.984033 6.927342 6.825109 4.780767 3.122309 33 H 6.780713 3.426261 5.023205 4.279824 2.135413 34 H 4.107527 4.777162 5.736224 0.976549 3.221754 35 H 2.841445 2.284082 6.223300 3.354722 4.114210 36 H 2.448504 7.238879 10.602539 6.042756 6.837299 37 H 4.420339 8.730336 11.362219 6.580401 7.292063 38 H 6.767633 10.808221 12.679011 7.986175 8.798146 39 H 7.118228 9.743107 9.745538 5.795223 7.449959 40 H 4.920996 7.362177 7.956892 3.618025 5.599071 41 H 6.556381 4.511180 2.589491 2.246689 3.767642 42 H 8.865980 4.503259 2.593943 5.987686 6.118055 43 H 7.358139 2.554325 4.507152 5.763673 5.444109 44 H 4.150733 2.309969 6.141816 3.358600 2.072817 45 H 3.490046 3.837713 6.765878 2.723408 2.041690 46 H 4.206419 4.649688 5.473508 2.616809 5.170693 47 H 3.464038 4.388751 6.571235 3.937262 5.953898 48 H 4.608714 3.471207 4.877817 3.353162 5.254228 6 7 8 9 10 6 N 0.000000 7 N 2.261192 0.000000 8 N 4.429329 6.418949 0.000000 9 N 9.165251 11.245999 7.628082 0.000000 10 C 1.320723 1.357188 5.721026 9.932379 0.000000 11 C 2.201810 1.320714 5.656394 11.324947 2.084825 12 C 2.429463 3.599288 3.369599 10.038947 3.468094 13 C 3.296213 4.405637 2.967826 10.007302 4.286028 14 C 4.603613 5.889711 2.476335 10.045948 5.720808 15 C 5.732290 6.921297 3.169688 10.357062 6.773127 16 C 4.700239 6.420479 1.303950 8.888588 5.971256 17 C 6.012023 8.027113 2.305305 7.756441 7.328163 18 C 5.224878 7.352796 1.377463 6.859070 6.529135 19 C 8.230989 10.370682 6.482978 1.162280 9.083452 20 C 5.612453 7.850170 2.461058 5.390272 6.832235 21 C 6.527201 8.781494 3.730560 4.829848 7.703747 22 C 7.251633 9.502043 4.874920 3.508121 8.319093 23 C 7.175282 9.381421 5.086048 2.591319 8.147592 24 C 6.350563 8.512242 4.248101 3.509703 7.323655 25 C 5.516778 7.707670 2.867414 4.831872 6.624828 26 C 4.029864 4.367285 4.424537 11.343374 4.657520 27 C 4.405028 4.469960 5.182402 11.512791 4.780258 28 C 5.492010 5.049104 6.531709 12.827106 5.631028 29 C 6.183649 5.512517 7.205245 13.915899 6.307350 30 C 5.923153 5.425231 6.685444 13.785923 6.214310 31 C 4.914919 4.873004 5.359983 12.565620 5.439348 32 H 2.099879 2.149907 6.339044 9.630572 1.081781 33 H 3.230546 2.148195 6.152359 12.270789 3.145014 34 H 3.233786 5.008824 1.918655 8.161350 4.367708 35 H 5.082292 6.128930 3.320838 10.942389 6.139618 36 H 6.880807 8.917075 3.349064 7.712251 8.181417 37 H 6.896988 9.108398 4.071667 5.633660 8.099427 38 H 8.084037 10.316446 5.833853 3.489425 9.120452 39 H 6.610030 8.655124 4.888184 3.492769 7.460870 40 H 5.103646 7.185999 2.519612 5.646647 6.187637 41 H 4.193108 4.530715 4.925981 10.705713 4.578974 42 H 7.131698 6.238918 8.278725 14.917967 7.133470 43 H 6.719479 6.099569 7.445999 14.697885 6.984728 44 H 3.257142 3.959040 4.083520 10.970580 4.115840 45 H 2.513572 4.184668 2.758913 9.213900 3.743993 46 H 5.629735 6.947276 2.986489 9.629558 6.653409 47 H 6.630656 7.912272 3.468087 10.536549 7.734250 48 H 6.079429 6.931646 4.176574 11.319071 6.977820 11 12 13 14 15 11 C 0.000000 12 C 2.522111 0.000000 13 C 3.375477 1.552406 0.000000 14 C 4.787861 2.542521 1.564058 0.000000 15 C 5.880323 3.914562 2.559386 1.532890 0.000000 16 C 5.442993 2.965368 2.519378 1.503139 2.479300 17 C 7.204695 4.782135 4.812716 3.912258 4.670072 18 C 6.663183 4.379468 4.265994 3.667918 4.343603 19 C 10.363307 8.961981 8.923816 8.915186 9.256366 20 C 7.376859 5.359666 5.278817 4.930372 5.474272 21 C 8.370614 6.405166 6.525308 6.142848 6.763732 22 C 9.248807 7.484345 7.591464 7.340460 7.878803 23 C 9.245337 7.672737 7.624187 7.538413 7.927469 24 C 8.354948 6.826230 6.591839 6.593995 6.867056 25 C 7.378139 5.627261 5.336169 5.232279 5.557559 26 C 3.298287 2.514103 1.523563 2.534605 2.995512 27 C 3.712742 3.581039 2.532261 3.619943 3.662290 28 C 4.377240 4.721287 3.806746 4.767257 4.655977 29 C 4.688086 5.080338 4.350361 5.121817 5.095562 30 C 4.360864 4.392155 3.848235 4.420264 4.636905 31 C 3.670342 3.108343 2.562035 3.123354 3.615439 32 H 3.129565 4.454563 5.212074 6.624308 7.623601 33 H 1.081187 2.857918 3.577829 4.862060 5.900596 34 H 4.372499 2.655421 1.922008 2.478125 3.071342 35 H 4.906656 2.738106 2.167725 1.093643 2.154324 36 H 8.124145 5.740163 5.872011 4.948581 5.669646 37 H 8.617535 6.560384 6.818260 6.309483 7.041317 38 H 10.089222 8.347468 8.554421 8.272130 8.857621 39 H 8.600775 7.281954 6.932550 7.069970 7.209654 40 H 6.823331 5.136362 4.616853 4.606890 4.785853 41 H 3.998263 3.821006 2.723487 3.860232 3.814057 42 H 5.520425 6.128223 5.434198 6.172850 6.060079 43 H 5.011329 5.073054 4.697467 5.095209 5.350239 44 H 2.724995 1.091362 2.188037 2.814063 4.224288 45 H 3.301210 1.091478 2.176549 2.730496 4.173610 46 H 6.058100 4.217812 2.780749 2.167668 1.092420 47 H 6.834366 4.708486 3.511322 2.170869 1.092997 48 H 5.861853 4.237346 2.826340 2.173320 1.092753 16 17 18 19 20 16 C 0.000000 17 C 2.431138 0.000000 18 C 2.227532 1.371056 0.000000 19 C 7.735616 6.607904 5.696796 0.000000 20 C 3.594544 2.534528 1.468900 4.227993 0.000000 21 C 4.719706 3.026460 2.501537 3.716236 1.402178 22 C 5.975469 4.403767 3.772427 2.451220 2.423270 23 C 6.322900 5.203859 4.267768 1.429038 2.798956 24 C 5.540463 4.941881 3.762262 2.451758 2.423511 25 C 4.157267 3.762056 2.485028 3.717404 1.401554 26 C 3.860758 6.240936 5.751531 10.288323 6.759531 27 C 4.869345 7.232371 6.549338 10.522910 7.366379 28 C 6.123713 8.524782 7.901935 11.858089 8.746114 29 C 6.573574 8.983521 8.547985 12.907235 9.543143 30 C 5.868345 8.212430 7.959481 12.726234 9.090403 31 C 4.526716 6.850569 6.606905 11.485196 7.761875 32 H 6.754983 7.924844 7.037728 8.875335 7.129628 33 H 5.723017 7.621005 7.212956 11.279513 8.074427 34 H 2.433700 4.182019 3.166832 7.099145 3.777680 35 H 2.118683 4.260663 4.329979 9.798069 5.699550 36 H 3.490049 1.080570 2.214746 6.603687 2.938779 37 H 4.826275 2.738482 2.728261 4.581937 2.162279 38 H 6.863649 5.067423 4.646853 2.672977 3.406878 39 H 6.182690 5.881359 4.632009 2.674372 3.407104 40 H 3.777922 4.032546 2.684978 4.592133 2.151242 41 H 4.886720 7.129843 6.270837 9.758832 6.901173 42 H 7.638098 10.050494 9.624705 13.925178 10.613748 43 H 6.513467 8.772783 8.661198 13.620064 9.866836 44 H 3.380911 5.136871 5.004826 9.877536 6.125035 45 H 2.551039 3.917887 3.530296 8.123137 4.475490 46 H 2.764020 4.794123 4.184367 8.565980 5.079536 47 H 2.689842 4.481066 4.392681 9.427197 5.577720 48 H 3.434259 5.704125 5.399921 10.234478 6.522053 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410345 1.401824 0.000000 24 C 2.788749 2.426566 1.400806 0.000000 25 C 2.414370 2.788783 2.410386 1.385664 0.000000 26 C 8.033033 9.074273 9.028006 7.919036 6.708103 27 C 8.699031 9.606928 9.361163 8.138805 7.053672 28 C 10.081833 10.990106 10.720320 9.476326 8.415494 29 C 10.842374 11.850307 11.706960 10.517758 9.375613 30 C 10.324156 11.431917 11.451326 10.356751 9.125779 31 C 8.970203 10.101666 10.182172 9.139748 7.877132 32 H 7.909026 8.356665 8.081535 7.312831 6.805739 33 H 9.095957 10.058592 10.111681 9.203730 8.147151 34 H 5.108745 6.001921 5.846317 4.728056 3.535733 35 H 6.800747 8.070125 8.398170 7.541139 6.166369 36 H 2.928614 4.249021 5.271970 5.285918 4.289757 37 H 1.085110 2.132889 3.388671 3.873628 3.402704 38 H 2.147116 1.084644 2.158133 3.408705 3.873396 39 H 3.873492 3.409015 2.157349 1.084753 2.148130 40 H 3.396051 3.872992 3.394132 2.143063 1.084234 41 H 8.251502 9.044747 8.667686 7.393315 6.409492 42 H 11.919827 12.916789 12.744676 11.534975 10.414709 43 H 11.054044 12.214018 12.316563 11.267993 10.004409 44 H 7.091729 8.249163 8.559267 7.780498 6.544287 45 H 5.418906 6.518988 6.815135 6.093865 4.903046 46 H 6.434882 7.421235 7.300026 6.144141 4.914670 47 H 6.773336 7.928677 8.083736 7.120386 5.809524 48 H 7.826697 8.928674 8.928159 7.816122 6.534772 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408693 1.386123 0.000000 29 C 2.826922 2.429192 1.385816 0.000000 30 C 2.444171 2.786311 2.382372 1.390769 0.000000 31 C 1.395935 2.380296 2.723473 2.395441 1.384919 32 H 5.629454 5.615575 6.439954 7.206018 7.217590 33 H 3.136353 3.644374 4.053068 4.054754 3.593285 34 H 3.193809 3.608980 4.993724 5.875519 5.632334 35 H 2.760757 4.038491 4.995564 5.051527 4.098479 36 H 7.294943 8.308486 9.595705 10.023692 9.207804 37 H 8.336842 9.143906 10.513491 11.160221 10.517597 38 H 10.053546 10.631662 12.016966 12.847714 12.383236 39 H 8.141726 8.176671 9.460197 10.594273 10.575162 40 H 5.886841 6.116008 7.455542 8.464876 8.307054 41 H 2.146678 1.082842 2.148261 3.405016 3.869073 42 H 3.910853 3.405415 2.147756 1.084139 2.164412 43 H 3.411366 3.870208 3.380369 2.164414 1.084437 44 H 2.737141 3.985126 4.922760 4.978517 4.044881 45 H 3.459628 4.486913 5.711433 6.133829 5.429290 46 H 3.321289 3.652202 4.734714 5.440673 5.223536 47 H 4.004878 4.723989 5.637197 5.958889 5.405171 48 H 2.663106 3.187369 3.925217 4.234904 3.848298 31 32 33 34 35 31 C 0.000000 32 H 6.479123 0.000000 33 H 3.097892 4.160908 0.000000 34 H 4.431997 4.998959 4.948938 0.000000 35 H 2.827388 7.117702 4.777001 3.481404 0.000000 36 H 7.848082 8.728144 8.546023 5.224176 5.204004 37 H 9.140518 8.370963 9.278198 5.638550 6.814377 38 H 11.037073 9.115358 10.902956 7.026416 8.939481 39 H 9.435297 7.361363 9.474012 5.014818 8.079273 40 H 7.117575 6.437029 7.553042 2.747288 5.623699 41 H 3.368717 5.271144 4.201245 3.168975 4.519383 42 H 3.389587 7.988378 4.821770 6.929535 6.058672 43 H 2.135533 8.008284 4.105519 6.553394 4.570358 44 H 2.801690 5.152685 2.686735 3.638935 2.562794 45 H 4.102375 4.592452 3.791077 2.551860 3.022924 46 H 4.247228 7.396526 6.232432 2.647444 3.061987 47 H 4.426505 8.581489 6.823153 3.881582 2.514036 48 H 3.065180 7.872282 5.721239 3.743852 2.475464 36 37 38 39 40 36 H 0.000000 37 H 2.306569 0.000000 38 H 4.708965 2.457604 0.000000 39 H 6.300521 4.958337 4.303935 0.000000 40 H 4.761917 4.299071 4.957616 2.473524 0.000000 41 H 8.206857 8.807309 10.091217 7.329187 5.426756 42 H 11.086733 12.243419 13.919453 11.570127 9.483874 43 H 9.718788 11.164122 13.134021 11.538778 9.227578 44 H 6.027875 7.105848 9.058768 8.293990 6.098589 45 H 4.823354 5.523652 7.339767 6.664031 4.587637 46 H 5.805616 6.870557 8.446454 6.371525 4.035982 47 H 5.371794 6.958761 8.857667 7.539885 5.153534 48 H 6.700814 8.106618 9.918219 8.081688 5.696734 41 42 43 44 45 41 H 0.000000 42 H 4.290127 0.000000 43 H 4.953044 2.523067 0.000000 44 H 4.470973 5.978288 4.523566 0.000000 45 H 4.562929 7.192722 6.079778 1.772984 0.000000 46 H 3.491090 6.396344 6.059018 4.762482 4.400696 47 H 4.892291 6.873407 5.985411 4.909546 4.820876 48 H 3.549986 5.132281 4.546272 4.414319 4.734337 46 47 48 46 H 0.000000 47 H 1.775691 0.000000 48 H 1.774600 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306512 0.0724276 0.0656122 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9955313631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000045 -0.000049 0.000074 Rot= 1.000000 0.000002 -0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3167 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2812 2690. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005672 -0.000001746 -0.000001748 2 9 -0.000001874 0.000001665 0.000001171 3 9 -0.000003571 0.000002169 0.000002914 4 8 -0.000005238 0.000000883 0.000004691 5 7 0.000006431 -0.000007213 0.000005088 6 7 -0.000002841 -0.000005895 -0.000003133 7 7 -0.000001214 -0.000004608 -0.000003328 8 7 0.000007988 -0.000004389 0.000005250 9 7 0.000000099 -0.000003059 0.000000532 10 6 -0.000005184 0.000006975 0.000002787 11 6 0.000003330 0.000009878 -0.000000560 12 6 -0.000001405 0.000009065 0.000004371 13 6 0.000005074 -0.000010558 0.000002941 14 6 0.000002976 0.000003658 0.000001306 15 6 -0.000002758 0.000000097 -0.000001645 16 6 -0.000014167 0.000001770 -0.000001036 17 6 0.000000052 -0.000002282 0.000004204 18 6 -0.000001413 0.000002511 -0.000006726 19 6 -0.000002125 0.000002583 -0.000003120 20 6 -0.000000319 -0.000000584 -0.000002126 21 6 0.000000561 -0.000001769 0.000004781 22 6 -0.000005809 0.000001443 0.000000293 23 6 0.000003691 -0.000003734 -0.000001740 24 6 0.000000223 -0.000001100 -0.000000490 25 6 0.000000344 -0.000000362 -0.000001398 26 6 0.000000384 0.000002910 -0.000001937 27 6 -0.000001163 0.000000518 0.000000724 28 6 0.000006699 -0.000000960 -0.000006117 29 6 -0.000001555 0.000001604 0.000002654 30 6 -0.000000641 0.000001151 0.000001383 31 6 0.000003184 -0.000001542 -0.000003067 32 1 -0.000000736 -0.000001104 0.000000928 33 1 0.000000949 -0.000000751 0.000000450 34 1 0.000001466 0.000003342 -0.000006549 35 1 0.000001241 0.000000633 -0.000000193 36 1 -0.000001934 0.000000268 -0.000000878 37 1 -0.000000096 -0.000000988 -0.000000407 38 1 -0.000000755 -0.000001168 -0.000000254 39 1 0.000000147 -0.000000724 -0.000001431 40 1 0.000000741 -0.000000818 -0.000000100 41 1 -0.000000236 0.000000516 0.000001099 42 1 0.000000644 0.000001276 -0.000000049 43 1 0.000000488 0.000001004 0.000000254 44 1 0.000000642 -0.000000682 0.000002230 45 1 -0.000000220 -0.000000918 -0.000000874 46 1 0.000001034 0.000000275 0.000000296 47 1 0.000001166 0.000000804 -0.000000409 48 1 0.000000026 -0.000000043 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014167 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007733 RMS 0.000001579 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.81D-09 DEPred=-5.66D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.16D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00291 0.00329 0.00406 0.00763 Eigenvalues --- 0.00960 0.00994 0.01321 0.01569 0.01626 Eigenvalues --- 0.01802 0.01875 0.02047 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02183 0.02186 Eigenvalues --- 0.02193 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02243 0.02262 0.02266 0.02280 0.02381 Eigenvalues --- 0.02417 0.02483 0.02548 0.03149 0.04503 Eigenvalues --- 0.04701 0.04772 0.05128 0.05477 0.05558 Eigenvalues --- 0.05631 0.05806 0.05954 0.06561 0.07005 Eigenvalues --- 0.07315 0.08448 0.08552 0.09642 0.12714 Eigenvalues --- 0.15198 0.15341 0.15734 0.15940 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16022 0.16049 0.16161 0.16787 0.18382 Eigenvalues --- 0.19084 0.19707 0.20515 0.21988 0.22175 Eigenvalues --- 0.22725 0.22943 0.23086 0.23412 0.23785 Eigenvalues --- 0.24029 0.24596 0.24934 0.24982 0.25001 Eigenvalues --- 0.25068 0.25170 0.25632 0.25829 0.26311 Eigenvalues --- 0.27412 0.27678 0.29351 0.29884 0.30907 Eigenvalues --- 0.31552 0.33445 0.34197 0.34477 0.34508 Eigenvalues --- 0.34540 0.34592 0.34729 0.34803 0.35328 Eigenvalues --- 0.35419 0.35452 0.35471 0.35484 0.35506 Eigenvalues --- 0.35659 0.35850 0.35968 0.36116 0.36469 Eigenvalues --- 0.39760 0.40199 0.41113 0.41761 0.42447 Eigenvalues --- 0.43054 0.43583 0.45515 0.46409 0.46738 Eigenvalues --- 0.46905 0.46928 0.47085 0.47646 0.47720 Eigenvalues --- 0.47989 0.48144 0.50527 0.51448 0.52413 Eigenvalues --- 0.53723 0.54471 0.55939 0.56500 0.60101 Eigenvalues --- 0.64938 0.68146 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.80571546D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26220 -0.26220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27943 -0.00000 -0.00001 -0.00002 -0.00002 3.27941 R2 3.23797 -0.00000 -0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53621 -0.00000 -0.00000 -0.00001 -0.00001 2.53620 R5 2.64873 -0.00001 -0.00000 -0.00001 -0.00001 2.64872 R6 1.84541 -0.00001 0.00000 -0.00001 -0.00000 1.84541 R7 2.54812 -0.00001 -0.00000 -0.00001 -0.00001 2.54811 R8 2.54184 0.00001 0.00000 0.00001 0.00001 2.54185 R9 2.72878 -0.00000 -0.00000 -0.00001 -0.00001 2.72878 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 -0.00000 -0.00000 -0.00000 2.56471 R12 2.49579 -0.00001 -0.00000 -0.00001 -0.00001 2.49578 R13 2.46411 0.00001 0.00001 0.00001 0.00002 2.46412 R14 2.60303 -0.00000 -0.00000 -0.00000 -0.00001 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R18 2.93362 0.00000 0.00000 0.00001 0.00002 2.93364 R19 2.06238 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06259 R21 2.95564 -0.00000 0.00000 -0.00001 -0.00000 2.95564 R22 2.87912 0.00000 0.00000 0.00001 0.00002 2.87913 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84052 0.00000 0.00000 0.00001 0.00001 2.84053 R25 2.06669 -0.00000 -0.00000 -0.00000 -0.00000 2.06669 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 -0.00000 -0.00001 -0.00001 0.00022 D116 3.14147 -0.00000 -0.00000 -0.00001 -0.00001 3.14147 D117 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00001 -0.00000 3.13845 D122 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00001 -0.00000 -0.00389 D124 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.542659D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963651 7.974944 6.691591 2 9 0 -2.003649 10.810966 2.800663 3 9 0 2.378721 9.373338 -0.043511 4 8 0 1.081952 8.428578 4.470358 5 7 0 1.113403 11.198597 5.093733 6 7 0 2.112941 10.926732 5.956986 7 7 0 2.706331 12.604586 4.562106 8 7 0 -0.487956 7.381301 6.489920 9 7 0 3.762752 4.214078 11.975159 10 6 0 3.041590 11.794597 5.598194 11 6 0 1.484722 12.195755 4.270896 12 6 0 -0.111053 10.433415 5.112744 13 6 0 -0.055908 9.193761 4.179894 14 6 0 -1.351466 8.339786 4.376180 15 6 0 -1.360901 7.115025 3.454427 16 6 0 -1.473519 7.892405 5.806002 17 6 0 -2.183347 7.278076 8.048587 18 6 0 -0.863633 7.033498 7.768707 19 6 0 2.979442 4.695023 11.263812 20 6 0 0.123862 6.440396 8.680163 21 6 0 -0.114449 6.364989 10.059886 22 6 0 0.815856 5.791474 10.910026 23 6 0 2.015242 5.285497 10.389853 24 6 0 2.268798 5.362916 9.014364 25 6 0 1.328901 5.935766 8.172637 26 6 0 0.064164 9.648492 2.730731 27 6 0 1.180776 9.295861 1.972510 28 6 0 1.292608 9.728477 0.660381 29 6 0 0.325437 10.512498 0.051793 30 6 0 -0.793233 10.871534 0.796044 31 6 0 -0.902971 10.438546 2.106950 32 1 0 3.993752 11.848124 6.108851 33 1 0 0.841434 12.588987 3.495968 34 1 0 0.910483 7.991727 5.326749 35 1 0 -2.211855 8.971938 4.139178 36 1 0 -2.733386 7.070453 8.955218 37 1 0 -1.027987 6.773384 10.479558 38 1 0 0.624629 5.739928 11.976435 39 1 0 3.197489 4.971850 8.612754 40 1 0 1.520051 5.989918 7.106762 41 1 0 1.956587 8.684949 2.416865 42 1 0 0.447588 10.832088 -0.976944 43 1 0 -1.582525 11.482804 0.372524 44 1 0 -0.939818 11.085909 4.832619 45 1 0 -0.256343 10.108671 6.144614 46 1 0 -0.477070 6.499357 3.636583 47 1 0 -2.252732 6.509366 3.634576 48 1 0 -1.361420 7.422653 2.405868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709653 5.418604 0.000000 4 O 4.637518 4.240824 4.790531 0.000000 5 N 5.437597 3.889015 5.596774 2.839471 0.000000 6 N 5.918148 5.188650 6.204002 3.084441 1.348404 7 N 7.623450 5.338883 5.635602 4.481749 2.190172 8 N 2.553850 5.260280 7.407548 2.764061 4.368688 9 N 9.343698 12.686279 13.152260 9.015028 10.156602 10 C 7.200569 5.852191 6.175008 4.054908 2.080289 11 C 6.592650 4.030875 5.232531 3.793894 1.345088 12 C 4.083401 3.011675 5.823204 2.419772 1.444006 13 C 4.031018 2.882937 4.878199 1.401642 2.494345 14 C 2.844887 3.002386 5.875048 2.436859 3.842298 15 C 3.713153 3.807954 5.596456 2.953823 5.048273 16 C 1.735389 4.222688 7.158890 2.932893 4.257980 17 C 1.713457 6.328847 9.522848 4.978911 5.913561 18 C 2.540980 6.344317 8.776016 4.075618 5.330310 19 C 8.184341 11.569825 12.251656 7.980659 9.156880 20 C 3.980200 7.628676 9.475707 4.753237 6.040045 21 C 4.696309 8.719639 10.832575 6.077220 7.038043 22 C 6.070206 9.945183 11.629801 6.963795 7.946997 23 C 6.760152 10.211665 11.211497 6.766861 7.989177 24 C 6.292574 9.302963 9.906597 5.608465 7.124707 25 C 4.977725 7.983206 8.967950 4.470120 6.101105 26 C 5.258977 2.373202 3.623438 2.355925 3.014549 27 C 6.418008 3.622422 2.346362 2.645976 3.656088 28 C 7.587234 4.076506 1.342098 4.031134 4.674182 29 C 7.832254 3.615247 2.350051 4.943556 5.149057 30 C 6.917978 2.342493 3.607039 4.794260 4.712999 31 C 5.597738 1.353302 4.065544 3.683149 3.682976 32 H 7.984145 6.927382 6.825281 4.780851 3.122301 33 H 6.780861 3.426267 5.023103 4.279754 2.135417 34 H 4.107553 4.777173 5.736224 0.976548 3.221721 35 H 2.841480 2.284074 6.223295 3.354712 4.114186 36 H 2.448496 7.238957 10.602549 6.042788 6.837428 37 H 4.420321 8.730373 11.362236 6.580425 7.292130 38 H 6.767616 10.808240 12.679023 7.986187 8.798156 39 H 7.118222 9.743075 9.745481 5.795162 7.449785 40 H 4.921004 7.362164 7.956837 3.617958 5.598927 41 H 6.556381 4.511177 2.589504 2.246673 3.767626 42 H 8.866017 4.503257 2.593939 5.987685 6.118068 43 H 7.358207 2.554324 4.507150 5.763678 5.444136 44 H 4.150877 2.310017 6.141844 3.358600 2.072822 45 H 3.490200 3.837747 6.765882 2.723395 2.041688 46 H 4.206366 4.649643 5.473427 2.616797 5.170662 47 H 3.463909 4.388760 6.571226 3.937261 5.953897 48 H 4.608643 3.471165 4.877836 3.353218 5.254248 6 7 8 9 10 6 N 0.000000 7 N 2.261194 0.000000 8 N 4.429307 6.418928 0.000000 9 N 9.165151 11.245888 7.628084 0.000000 10 C 1.320724 1.357187 5.721018 9.932272 0.000000 11 C 2.201813 1.320711 5.656367 11.324851 2.084823 12 C 2.429455 3.599283 3.369580 10.038887 3.468088 13 C 3.296233 4.405653 2.967809 10.007275 4.286072 14 C 4.603623 5.889720 2.476336 10.045953 5.720837 15 C 5.732320 6.921316 3.169725 10.357132 6.773187 16 C 4.700279 6.420519 1.303958 8.888595 5.971306 17 C 6.012118 8.027217 2.305309 7.756426 7.328257 18 C 5.224901 7.352819 1.377461 6.859067 6.529162 19 C 8.230882 10.370566 6.482977 1.162281 9.083339 20 C 5.612426 7.850145 2.461054 5.390270 6.832213 21 C 6.527216 8.781512 3.730557 4.829842 7.703760 22 C 7.251613 9.502024 4.874916 3.508117 8.319071 23 C 7.175192 9.381327 5.086047 2.591317 8.147501 24 C 6.350425 8.512098 4.248104 3.509706 7.323520 25 C 5.516663 7.707555 2.867417 4.831874 6.624724 26 C 4.029902 4.367319 4.424532 11.343361 4.657593 27 C 4.405079 4.470010 5.182393 11.512780 4.780365 28 C 5.492066 5.049166 6.531705 12.827097 5.631144 29 C 6.183694 5.512569 7.205240 13.915885 6.307442 30 C 5.923193 5.425278 6.685442 13.785910 6.214383 31 C 4.914960 4.873047 5.359982 12.565608 5.439413 32 H 2.099876 2.149908 6.339040 9.630451 1.081780 33 H 3.230547 2.148194 6.152318 12.270692 3.145011 34 H 3.233783 5.008814 1.918650 8.161338 4.367736 35 H 5.082274 6.128912 3.320834 10.942383 6.139611 36 H 6.880928 8.917208 3.349072 7.712245 8.181534 37 H 6.897056 9.108473 4.071659 5.633653 8.099491 38 H 8.084044 10.316457 5.833849 3.489417 9.120454 39 H 6.609838 8.654920 4.888188 3.492779 7.460681 40 H 5.103492 7.185845 2.519629 5.646645 6.187500 41 H 4.193148 4.530754 4.925958 10.705694 4.579082 42 H 7.131742 6.238970 8.278721 14.917953 7.133561 43 H 6.719516 6.099613 7.446002 14.697874 6.984788 44 H 3.257126 3.959035 4.083496 10.970510 4.115817 45 H 2.513550 4.184658 2.758882 9.213827 3.743966 46 H 5.629749 6.947263 2.986549 9.629664 6.653454 47 H 6.630671 7.912290 3.468096 10.536589 7.734294 48 H 6.079489 6.931695 4.176617 11.319161 6.977917 11 12 13 14 15 11 C 0.000000 12 C 2.522111 0.000000 13 C 3.375469 1.552415 0.000000 14 C 4.787853 2.542525 1.564056 0.000000 15 C 5.880306 3.914569 2.559385 1.532892 0.000000 16 C 5.443028 2.965409 2.519399 1.503142 2.479296 17 C 7.204806 4.782232 4.812756 3.912266 4.670044 18 C 6.663208 4.379493 4.265997 3.667917 4.343609 19 C 10.363206 8.961916 8.923782 8.915186 9.256429 20 C 7.376837 5.359651 5.278802 4.930370 5.474300 21 C 8.370638 6.405179 6.525310 6.142845 6.763748 22 C 9.248796 7.484333 7.591455 7.340457 7.878833 23 C 9.245256 7.672684 7.624158 7.538413 7.927525 24 C 8.354816 6.826148 6.591792 6.593999 6.867132 25 C 7.378030 5.627190 5.336124 5.232282 5.557625 26 C 3.298278 2.514118 1.523572 2.534604 2.995496 27 C 3.712727 3.581050 2.532264 3.619939 3.662273 28 C 4.377235 4.721307 3.806756 4.767259 4.655957 29 C 4.688083 5.080355 4.350369 5.121816 5.095535 30 C 4.360875 4.392177 3.848248 4.420265 4.636874 31 C 3.670357 3.108369 2.562051 3.123354 3.615409 32 H 3.129562 4.454554 5.212127 6.624344 7.623680 33 H 1.081187 2.857916 3.577785 4.862026 5.900531 34 H 4.372462 2.655404 1.921996 2.478132 3.071381 35 H 4.906631 2.738087 2.167711 1.093643 2.154329 36 H 8.124286 5.740275 5.872056 4.948586 5.669604 37 H 8.617615 6.560434 6.818278 6.309475 7.041308 38 H 10.089241 8.347473 8.554422 8.272127 8.857643 39 H 8.600587 7.281841 6.932486 7.069975 7.209747 40 H 6.823181 5.136271 4.616797 4.606905 4.785948 41 H 3.998230 3.820998 2.723472 3.860216 3.814043 42 H 5.520421 6.128239 5.434207 6.172852 6.060053 43 H 5.011347 5.073079 4.697483 5.095215 5.350209 44 H 2.725010 1.091361 2.188051 2.814068 4.224292 45 H 3.301218 1.091478 2.176547 2.730495 4.173616 46 H 6.058046 4.217800 2.780715 2.167661 1.092422 47 H 6.834360 4.708496 3.511322 2.170874 1.092995 48 H 5.861855 4.237368 2.826367 2.173330 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227532 1.371057 0.000000 19 C 7.735620 6.607891 5.696793 0.000000 20 C 3.594546 2.534524 1.468900 4.227991 0.000000 21 C 4.719704 3.026449 2.501535 3.716232 1.402181 22 C 5.975467 4.403752 3.772424 2.451219 2.423271 23 C 6.322905 5.203850 4.267767 1.429036 2.798955 24 C 5.540473 4.941878 3.762264 2.451757 2.423511 25 C 4.157278 3.762057 2.485031 3.717404 1.401553 26 C 3.860776 6.240974 5.751539 10.288303 6.759525 27 C 4.869356 7.232392 6.549336 10.522890 7.366366 28 C 6.123727 8.524806 7.901936 11.858070 8.746105 29 C 6.573587 8.983551 8.547988 12.907212 9.543134 30 C 5.868362 8.212474 7.959491 12.726214 9.090400 31 C 4.526736 6.850619 6.606920 11.485178 7.761876 32 H 6.755033 7.924927 7.037750 8.875207 7.129601 33 H 5.723036 7.621116 7.212975 11.279413 8.074401 34 H 2.433724 4.182043 3.166836 7.099125 3.777670 35 H 2.118686 4.260687 4.329981 9.798060 5.699546 36 H 3.490048 1.080570 2.214758 6.603686 2.938791 37 H 4.826265 2.738465 2.728256 4.581935 2.162281 38 H 6.863646 5.067408 4.646850 2.672976 3.406880 39 H 6.182703 5.881357 4.632010 2.674377 3.407103 40 H 3.777949 4.032560 2.684992 4.592128 2.151248 41 H 4.886716 7.129841 6.270817 9.758802 6.901144 42 H 7.638111 10.050524 9.624708 13.925156 10.613740 43 H 6.513488 8.772837 8.661216 13.620047 9.866838 44 H 3.380942 5.136964 5.004842 9.877462 6.125013 45 H 2.551080 3.918000 3.530321 8.123058 4.475467 46 H 2.764032 4.794117 4.184398 8.566080 5.079596 47 H 2.689807 4.480984 4.392647 9.427233 5.577715 48 H 3.434260 5.704099 5.399933 10.234560 6.522091 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410345 1.401828 0.000000 24 C 2.788751 2.426569 1.400805 0.000000 25 C 2.414373 2.788786 2.410386 1.385665 0.000000 26 C 8.033044 9.074276 9.027989 7.919003 6.708072 27 C 8.699038 9.606929 9.361144 8.138769 7.053635 28 C 10.081843 10.990109 10.720303 9.476292 8.415460 29 C 10.842382 11.850307 11.706941 10.517724 9.375581 30 C 10.324168 11.431920 11.451310 10.356721 9.125754 31 C 8.970218 10.101672 10.182159 9.139721 7.877109 32 H 7.909030 8.356632 8.081433 7.312687 6.805632 33 H 9.095982 10.058583 10.111600 9.203596 8.147037 34 H 5.108752 6.001920 5.846298 4.728020 3.535694 35 H 6.800741 8.070115 8.398163 7.541136 6.166368 36 H 2.928618 4.249020 5.271975 5.285927 4.289769 37 H 1.085110 2.132886 3.388672 3.873630 3.402706 38 H 2.147114 1.084644 2.158137 3.408709 3.873400 39 H 3.873494 3.409020 2.157351 1.084753 2.148129 40 H 3.396058 3.872995 3.394129 2.143058 1.084233 41 H 8.251494 9.044735 8.667655 7.393265 6.409439 42 H 11.919835 12.916789 12.744657 11.534942 10.414678 43 H 11.054061 12.214025 12.316551 11.267968 10.004389 44 H 7.091730 8.249139 8.559206 7.780414 6.544217 45 H 5.418915 6.518968 6.815069 6.093767 4.902960 46 H 6.434933 7.421302 7.300118 6.144250 4.914769 47 H 6.773308 7.928667 8.083763 7.120442 5.809570 48 H 7.826722 8.928716 8.928230 7.816215 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408698 1.386126 0.000000 29 C 2.826921 2.429190 1.385816 0.000000 30 C 2.444172 2.786311 2.382376 1.390769 0.000000 31 C 1.395936 2.380295 2.723477 2.395439 1.384917 32 H 5.629542 5.615710 6.440101 7.206135 7.217678 33 H 3.136280 3.644278 4.052978 4.054677 3.593240 34 H 3.193811 3.608980 4.993727 5.875518 5.632336 35 H 2.760744 4.038480 4.995563 5.051524 4.098475 36 H 7.294985 8.308509 9.595731 10.023725 9.207852 37 H 8.336867 9.143926 10.513514 11.160242 10.517622 38 H 10.053558 10.631673 12.016980 12.847724 12.383249 39 H 8.141676 8.176616 9.460143 10.594220 10.575116 40 H 5.886800 6.115955 7.455494 8.464834 8.307022 41 H 2.146670 1.082842 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147754 1.084140 2.164412 43 H 3.411367 3.870207 3.380372 2.164413 1.084437 44 H 2.737166 3.985149 4.922796 4.978551 4.044921 45 H 3.459636 4.486917 5.711445 6.133841 5.429310 46 H 3.321228 3.652127 4.734634 5.440592 5.223462 47 H 4.004878 4.723981 5.637194 5.958889 5.405174 48 H 2.663115 3.187392 3.925228 4.234890 3.848265 31 32 33 34 35 31 C 0.000000 32 H 6.479199 0.000000 33 H 3.097857 4.160907 0.000000 34 H 4.432001 4.999003 4.948871 0.000000 35 H 2.827378 7.117698 4.776959 3.481398 0.000000 36 H 7.848137 8.728249 8.546167 5.224205 5.204026 37 H 9.140547 8.371017 9.278281 5.638570 6.814367 38 H 11.037088 9.115349 10.902979 7.026425 8.939470 39 H 9.435254 7.361162 9.473821 5.014767 8.079269 40 H 7.117545 6.436894 7.552885 2.747228 5.623711 41 H 3.368712 5.271288 4.201136 3.168960 4.519362 42 H 3.389585 7.988498 4.821696 6.929535 6.058672 43 H 2.135533 8.008356 4.105499 6.553399 4.570360 44 H 2.801733 5.152654 2.686771 3.638919 2.562774 45 H 4.102399 4.592416 3.791096 2.551830 3.022906 46 H 4.247161 7.396599 6.232321 2.647476 3.061983 47 H 4.426505 8.581546 6.823113 3.881593 2.514071 48 H 3.065149 7.872404 5.721179 3.743919 2.475457 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708961 2.457603 0.000000 39 H 6.300531 4.958339 4.303940 0.000000 40 H 4.761940 4.299078 4.957620 2.473514 0.000000 41 H 8.206857 8.807314 10.091216 7.329118 5.426683 42 H 11.086764 12.243440 13.919463 11.570075 9.483833 43 H 9.718846 11.164152 13.134036 11.538737 9.227553 44 H 6.027984 7.105882 9.058758 8.293879 6.098508 45 H 4.823486 5.523705 7.339766 6.663903 4.587530 46 H 5.805600 6.870582 8.446514 6.371651 4.036107 47 H 5.371692 6.958698 8.857643 7.539967 5.153619 48 H 6.700770 8.106614 9.918251 8.081801 5.696842 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953043 2.523064 0.000000 44 H 4.470977 5.978323 4.523610 0.000000 45 H 4.562910 7.192735 6.079804 1.772981 0.000000 46 H 3.491019 6.396263 6.058949 4.762467 4.400692 47 H 4.892274 6.873411 5.985420 4.909562 4.820877 48 H 3.550025 5.132268 4.546230 4.414330 4.734354 46 47 48 46 H 0.000000 47 H 1.775691 0.000000 48 H 1.774601 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724281 0.0656120 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9924309619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000047 -0.000038 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000956 0.000000759 -0.000001353 2 9 -0.000000187 0.000000633 0.000000997 3 9 -0.000000376 0.000001012 0.000000936 4 8 -0.000001993 -0.000000718 0.000004287 5 7 0.000005197 -0.000004991 -0.000002557 6 7 -0.000003867 0.000002917 0.000003998 7 7 0.000000072 -0.000000810 -0.000000422 8 7 0.000002223 -0.000001531 0.000001903 9 7 0.000000464 -0.000001873 0.000000232 10 6 0.000000330 -0.000001377 -0.000001507 11 6 -0.000000792 0.000005984 0.000002994 12 6 -0.000001419 0.000001371 0.000001238 13 6 0.000000376 -0.000003970 0.000000862 14 6 -0.000000008 0.000002732 0.000000332 15 6 -0.000000152 0.000000213 -0.000001164 16 6 -0.000002351 -0.000000100 -0.000000927 17 6 -0.000000264 -0.000002298 0.000001514 18 6 -0.000000226 0.000001752 -0.000003671 19 6 -0.000002118 0.000000011 -0.000002165 20 6 -0.000000410 -0.000000767 -0.000000265 21 6 0.000000083 -0.000001197 0.000001693 22 6 -0.000002005 -0.000000328 0.000000185 23 6 0.000001211 -0.000001624 -0.000001233 24 6 0.000000606 -0.000001185 -0.000000011 25 6 0.000000181 -0.000000706 -0.000000854 26 6 -0.000000706 0.000001445 0.000000347 27 6 -0.000000242 0.000000870 0.000000101 28 6 0.000002234 0.000000412 -0.000000963 29 6 -0.000000956 0.000001221 0.000000992 30 6 0.000000319 0.000000983 -0.000000048 31 6 0.000001848 -0.000000323 0.000000617 32 1 -0.000000074 -0.000000601 0.000000748 33 1 0.000000430 -0.000000094 0.000000776 34 1 0.000001313 0.000002119 -0.000004961 35 1 -0.000000017 0.000000010 -0.000000128 36 1 -0.000000679 -0.000000233 -0.000000707 37 1 -0.000000175 -0.000000936 -0.000000451 38 1 -0.000000524 -0.000001114 -0.000000530 39 1 -0.000000264 -0.000000621 -0.000000906 40 1 -0.000000024 -0.000000275 -0.000000344 41 1 0.000000338 0.000000338 0.000000122 42 1 0.000000372 0.000001236 0.000000264 43 1 0.000000437 0.000000924 0.000000534 44 1 0.000000481 0.000000133 0.000000803 45 1 -0.000000002 -0.000000484 -0.000000389 46 1 0.000000071 0.000000051 -0.000000212 47 1 0.000000268 0.000000643 -0.000000305 48 1 0.000000020 0.000000389 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005984 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005463 RMS 0.000000679 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= -1.51D-09 DEPred=-1.54D-09 R= 9.80D-01 Trust test= 9.80D-01 RLast= 4.09D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00277 0.00326 0.00396 0.00744 Eigenvalues --- 0.00957 0.00990 0.01323 0.01384 0.01626 Eigenvalues --- 0.01802 0.01882 0.02050 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02189 Eigenvalues --- 0.02195 0.02211 0.02216 0.02218 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02281 0.02419 Eigenvalues --- 0.02444 0.02494 0.03140 0.03888 0.04493 Eigenvalues --- 0.04736 0.04783 0.05147 0.05480 0.05577 Eigenvalues --- 0.05624 0.05811 0.05972 0.06590 0.07022 Eigenvalues --- 0.07261 0.08427 0.08613 0.09625 0.12629 Eigenvalues --- 0.14906 0.15339 0.15752 0.15941 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16046 0.16146 0.16782 0.18440 Eigenvalues --- 0.18977 0.19732 0.20630 0.21997 0.22091 Eigenvalues --- 0.22811 0.23038 0.23084 0.23428 0.23859 Eigenvalues --- 0.24176 0.24573 0.24794 0.24977 0.24998 Eigenvalues --- 0.25022 0.25169 0.25582 0.25826 0.26549 Eigenvalues --- 0.27106 0.27491 0.29374 0.29670 0.30778 Eigenvalues --- 0.31627 0.33489 0.34255 0.34459 0.34520 Eigenvalues --- 0.34550 0.34577 0.34699 0.34803 0.35330 Eigenvalues --- 0.35419 0.35454 0.35467 0.35485 0.35497 Eigenvalues --- 0.35661 0.35841 0.35963 0.36185 0.36579 Eigenvalues --- 0.39709 0.40289 0.41026 0.41766 0.42401 Eigenvalues --- 0.42929 0.43635 0.45508 0.45652 0.46729 Eigenvalues --- 0.46798 0.46929 0.47111 0.47643 0.47771 Eigenvalues --- 0.48010 0.48171 0.49831 0.51525 0.52436 Eigenvalues --- 0.53325 0.54395 0.55546 0.56744 0.59532 Eigenvalues --- 0.63487 0.67069 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.31461851D-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= 2.02190572D-03 Quartic linear search produced a step of -0.04561. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27941 -0.00000 0.00000 -0.00001 -0.00001 3.27940 R2 3.23797 0.00000 0.00000 -0.00000 -0.00000 3.23796 R3 2.55737 0.00000 -0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00001 -0.00001 2.53619 R5 2.64872 -0.00000 0.00000 -0.00001 -0.00001 2.64871 R6 1.84541 -0.00001 0.00000 -0.00001 -0.00001 1.84540 R7 2.54811 -0.00000 0.00000 -0.00001 -0.00001 2.54811 R8 2.54185 0.00000 -0.00000 0.00001 0.00001 2.54186 R9 2.72878 0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 -0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46412 0.00000 -0.00000 0.00001 0.00001 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 -0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93364 0.00000 -0.00000 0.00001 0.00001 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95564 -0.00000 0.00000 -0.00001 -0.00001 2.95563 R22 2.87913 -0.00000 -0.00000 0.00001 0.00001 2.87914 R23 2.89675 0.00000 -0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 -0.00000 0.00000 0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06669 R26 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 -0.00000 0.00000 0.00000 2.06501 R29 2.59092 0.00000 -0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 -0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70049 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 -0.00000 0.00001 0.00001 2.64908 R38 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 -0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63794 -0.00000 -0.00000 -0.00000 -0.00000 2.63794 R45 2.61940 0.00000 -0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R48 2.62817 -0.00000 -0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 0.00000 -0.00000 0.00001 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 -0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 -0.00000 -0.00000 -0.00000 1.78449 A8 1.96033 -0.00000 0.00000 -0.00001 -0.00001 1.96032 A9 2.01072 0.00000 -0.00000 0.00000 0.00000 2.01073 A10 2.12135 -0.00000 0.00000 -0.00001 -0.00001 2.12135 A11 2.15108 -0.00000 -0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20904 0.00000 -0.00000 0.00000 0.00000 2.20905 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 -0.00000 -0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 -0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 -0.00000 0.00001 0.00001 1.92854 A19 1.91264 -0.00000 0.00000 -0.00001 -0.00001 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91798 A22 1.92662 0.00000 -0.00000 0.00001 0.00001 1.92663 A23 1.87137 -0.00000 -0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00001 -0.00001 1.92581 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 -0.00000 0.00001 0.00001 1.92746 A29 1.88480 -0.00000 0.00000 -0.00001 -0.00001 1.88479 A30 1.91100 -0.00000 0.00000 -0.00001 -0.00001 1.91100 A31 1.90359 -0.00000 -0.00000 0.00000 0.00000 1.90359 A32 1.89051 0.00000 -0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 -0.00001 -0.00001 1.92308 A34 1.92693 -0.00000 -0.00000 0.00000 -0.00000 1.92693 A35 1.93058 0.00000 -0.00000 0.00001 0.00001 1.93059 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89692 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 -0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14241 -0.00000 -0.00000 0.00001 0.00000 2.14241 A41 2.15820 0.00000 0.00000 -0.00001 -0.00001 2.15819 A42 1.92754 -0.00000 0.00000 -0.00001 -0.00001 1.92754 A43 2.10693 -0.00000 0.00000 -0.00001 -0.00001 2.10692 A44 2.24845 0.00000 -0.00000 0.00001 0.00001 2.24846 A45 1.98995 0.00000 -0.00000 0.00001 0.00001 1.98996 A46 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A47 2.20490 -0.00000 0.00000 -0.00001 -0.00001 2.20489 A48 2.11533 0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 -0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 -0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 -0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 -0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 -0.00000 -0.00000 0.00000 0.00000 2.09581 A59 2.09356 0.00000 -0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 -0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A67 2.14046 -0.00000 -0.00000 0.00000 0.00000 2.14046 A68 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 -0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 -0.00001 -0.00001 2.08638 A71 2.10219 -0.00000 -0.00000 0.00000 0.00000 2.10219 A72 2.07051 0.00000 -0.00000 0.00000 0.00000 2.07051 A73 2.07621 0.00000 -0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00001 -0.00001 2.13645 A75 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 -0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14721 0.00000 -0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14088 A85 3.14260 0.00000 -0.00000 0.00000 0.00000 3.14261 D1 0.00054 -0.00000 -0.00000 -0.00001 -0.00002 0.00053 D2 3.11768 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00683 0.00000 0.00000 0.00002 0.00002 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26392 0.00000 0.00000 0.00001 0.00001 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00001 0.00001 -2.94065 D8 0.00295 -0.00000 -0.00000 -0.00007 -0.00008 0.00287 D9 3.10975 -0.00000 -0.00000 -0.00000 -0.00001 3.10974 D10 -0.00410 0.00000 0.00000 0.00007 0.00007 -0.00402 D11 -3.13597 0.00000 0.00000 0.00001 0.00002 -3.13596 D12 -3.10703 0.00000 0.00000 -0.00001 -0.00000 -3.10704 D13 0.04428 -0.00000 0.00000 -0.00007 -0.00006 0.04421 D14 -1.57040 -0.00000 0.00000 -0.00006 -0.00006 -1.57047 D15 2.56702 -0.00000 0.00000 -0.00007 -0.00007 2.56695 D16 0.52612 -0.00000 0.00000 -0.00008 -0.00007 0.52605 D17 1.52877 0.00000 0.00000 0.00002 0.00002 1.52879 D18 -0.61699 0.00000 0.00000 0.00001 0.00002 -0.61697 D19 -2.65789 0.00000 0.00000 0.00001 0.00001 -2.65788 D20 -0.00096 0.00000 0.00000 0.00005 0.00006 -0.00091 D21 3.13315 0.00000 0.00000 0.00002 0.00002 3.13317 D22 -0.00138 -0.00000 -0.00000 -0.00001 -0.00002 -0.00140 D23 -3.13535 0.00000 0.00000 0.00002 0.00002 -3.13533 D24 0.00322 -0.00000 0.00000 -0.00004 -0.00003 0.00318 D25 3.13466 0.00000 0.00000 0.00002 0.00002 3.13468 D26 -0.00781 0.00000 0.00000 0.00001 0.00001 -0.00780 D27 -3.12470 0.00000 -0.00000 0.00001 0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D30 0.91759 -0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03479 0.00000 -0.00000 0.00002 0.00002 3.03481 D32 -1.13501 0.00000 0.00000 0.00001 0.00001 -1.13501 D33 3.04758 -0.00000 -0.00000 0.00001 0.00001 3.04759 D34 -1.11841 0.00000 -0.00000 0.00003 0.00003 -1.11839 D35 0.99497 0.00000 -0.00000 0.00001 0.00001 0.99499 D36 -1.14697 -0.00000 -0.00000 0.00001 0.00001 -1.14696 D37 0.97023 0.00000 -0.00000 0.00002 0.00002 0.97025 D38 3.08361 -0.00000 -0.00000 0.00001 0.00001 3.08362 D39 -1.05004 0.00000 0.00000 -0.00001 -0.00001 -1.05005 D40 1.07830 0.00000 0.00000 -0.00001 -0.00001 1.07829 D41 -3.14067 0.00000 0.00000 -0.00001 -0.00001 -3.14067 D42 3.12120 -0.00000 0.00000 -0.00002 -0.00002 3.12118 D43 -1.03365 -0.00000 0.00000 -0.00002 -0.00002 -1.03367 D44 1.03057 -0.00000 0.00000 -0.00001 -0.00001 1.03055 D45 1.01532 0.00000 0.00000 -0.00001 -0.00001 1.01531 D46 -3.13953 0.00000 0.00000 -0.00001 -0.00001 -3.13954 D47 -1.07531 0.00000 0.00000 -0.00001 -0.00000 -1.07532 D48 -0.01423 0.00000 -0.00000 0.00001 0.00001 -0.01422 D49 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D50 2.06727 0.00000 -0.00000 0.00001 0.00001 2.06728 D51 -1.05778 0.00000 0.00000 0.00000 0.00000 -1.05778 D52 -2.11312 -0.00000 0.00000 0.00000 0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00001 -0.00001 1.04501 D54 1.00568 0.00000 0.00000 -0.00002 -0.00002 1.00567 D55 3.10116 0.00000 0.00000 -0.00002 -0.00002 3.10114 D56 -1.09040 0.00000 0.00000 -0.00002 -0.00002 -1.09041 D57 -1.13214 0.00000 0.00000 -0.00003 -0.00002 -1.13216 D58 0.96334 -0.00000 0.00000 -0.00003 -0.00003 0.96332 D59 3.05497 -0.00000 0.00000 -0.00003 -0.00002 3.05495 D60 3.08517 0.00000 0.00000 -0.00002 -0.00002 3.08514 D61 -1.10254 -0.00000 0.00000 -0.00003 -0.00003 -1.10256 D62 0.98909 -0.00000 0.00000 -0.00003 -0.00002 0.98907 D63 2.36193 -0.00000 -0.00001 0.00003 0.00002 2.36195 D64 -0.80659 0.00000 -0.00000 0.00003 0.00003 -0.80656 D65 -1.77279 0.00000 -0.00001 0.00003 0.00002 -1.77276 D66 1.34188 0.00000 -0.00000 0.00003 0.00003 1.34191 D67 0.30121 -0.00000 -0.00001 0.00003 0.00002 0.30123 D68 -2.86731 -0.00000 -0.00000 0.00003 0.00003 -2.86728 D69 -0.01272 -0.00000 -0.00000 -0.00001 -0.00001 -0.01273 D70 -3.13888 -0.00000 -0.00000 -0.00001 -0.00001 -3.13889 D71 3.10392 -0.00000 -0.00000 0.00000 0.00000 3.10393 D72 -0.02224 0.00000 0.00000 0.00001 0.00001 -0.02223 D73 2.87529 0.00000 0.00000 0.00004 0.00004 2.87532 D74 -0.26790 0.00000 0.00000 0.00004 0.00004 -0.26786 D75 -0.28252 -0.00000 -0.00000 0.00003 0.00003 -0.28249 D76 2.85748 -0.00000 -0.00000 0.00003 0.00003 2.85751 D77 3.12958 -0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 -0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 -0.00000 -0.00000 0.00000 0.00000 3.11233 D81 -3.13269 0.00000 -0.00000 0.00000 0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D83 0.00735 0.00000 -0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00622 0.00000 -0.00000 -0.00000 -0.00000 0.00622 D86 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 -0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 -0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 0.00000 -0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D97 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 -0.00000 0.00000 0.00000 -3.13360 D99 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 -0.00000 -0.00000 0.00000 0.00000 0.00460 D101 -3.12590 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00001 -0.00001 0.01419 D103 0.00005 -0.00000 -0.00000 0.00001 0.00000 0.00006 D104 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14016 D105 -0.01289 0.00000 -0.00000 0.00001 0.00001 -0.01288 D106 3.12576 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D109 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D111 0.00110 -0.00000 -0.00000 0.00000 0.00000 0.00110 D112 -3.14036 -0.00000 -0.00000 0.00000 0.00000 -3.14035 D113 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D117 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D120 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.740870D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963649 7.974937 6.691598 2 9 0 -2.003633 10.810978 2.800676 3 9 0 2.378696 9.373283 -0.043529 4 8 0 1.081961 8.428582 4.470367 5 7 0 1.113427 11.198613 5.093711 6 7 0 2.112944 10.926801 5.957000 7 7 0 2.706342 12.604607 4.562061 8 7 0 -0.487949 7.381316 6.489933 9 7 0 3.762731 4.214054 11.975168 10 6 0 3.041603 11.794639 5.598164 11 6 0 1.484729 12.195780 4.270872 12 6 0 -0.111029 10.433434 5.112746 13 6 0 -0.055895 9.193765 4.179905 14 6 0 -1.351460 8.339809 4.376196 15 6 0 -1.360918 7.115050 3.454437 16 6 0 -1.473520 7.892417 5.806014 17 6 0 -2.183354 7.278047 8.048587 18 6 0 -0.863633 7.033495 7.768711 19 6 0 2.979430 4.695005 11.263816 20 6 0 0.123861 6.440390 8.680167 21 6 0 -0.114481 6.364922 10.059883 22 6 0 0.815820 5.791404 10.910022 23 6 0 2.015237 5.285483 10.389856 24 6 0 2.268822 5.362962 9.014376 25 6 0 1.328927 5.935816 8.172650 26 6 0 0.064170 9.648487 2.730735 27 6 0 1.180771 9.295837 1.972505 28 6 0 1.292597 9.728439 0.660369 29 6 0 0.325426 10.512465 0.051787 30 6 0 -0.793234 10.871517 0.796045 31 6 0 -0.902964 10.438540 2.106954 32 1 0 3.993763 11.848178 6.108823 33 1 0 0.841443 12.588984 3.495928 34 1 0 0.910495 7.991735 5.326756 35 1 0 -2.211838 8.971977 4.139198 36 1 0 -2.733406 7.070409 8.955207 37 1 0 -1.028042 6.773270 10.479550 38 1 0 0.624569 5.739810 11.976425 39 1 0 3.197534 4.971940 8.612770 40 1 0 1.520104 5.990011 7.106781 41 1 0 1.956578 8.684923 2.416863 42 1 0 0.447571 10.832046 -0.976954 43 1 0 -1.582524 11.482792 0.372526 44 1 0 -0.939799 11.085923 4.832634 45 1 0 -0.256303 10.108690 6.144617 46 1 0 -0.477084 6.499380 3.636579 47 1 0 -2.252745 6.509391 3.634605 48 1 0 -1.361457 7.422676 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909586 0.000000 3 F 8.709647 5.418605 0.000000 4 O 4.637523 4.240822 4.790536 0.000000 5 N 5.437635 3.889002 5.596782 2.839475 0.000000 6 N 5.918186 5.188641 6.204062 3.084493 1.348400 7 N 7.623488 5.338863 5.635625 4.481764 2.190171 8 N 2.553849 5.260275 7.407544 2.764060 4.368706 9 N 9.343690 12.686279 13.152273 9.015033 10.156640 10 C 7.200609 5.852173 6.175039 4.054930 2.080284 11 C 6.592685 4.030859 5.232564 3.793916 1.345092 12 C 4.083433 3.011670 5.823214 2.419774 1.444006 13 C 4.031027 2.882939 4.878202 1.401638 2.494347 14 C 2.844885 3.002377 5.875041 2.436861 3.842298 15 C 3.713134 3.807935 5.596437 2.953835 5.048276 16 C 1.735383 4.222686 7.158889 2.932901 4.258004 17 C 1.713457 6.328860 9.522849 4.978923 5.913619 18 C 2.540974 6.344316 8.776013 4.075620 5.330347 19 C 8.184333 11.569822 12.251662 7.980660 9.156914 20 C 3.980195 7.628675 9.475707 4.753239 6.040082 21 C 4.696302 8.719656 10.832595 6.077241 7.038124 22 C 6.070197 9.945196 11.629820 6.963813 7.947071 23 C 6.760146 10.211663 11.211500 6.766862 7.989213 24 C 6.292572 9.302947 9.906583 5.608448 7.124702 25 C 4.977724 7.983186 8.967931 4.470098 6.101093 26 C 5.258982 2.373202 3.623439 2.355926 3.014546 27 C 6.418009 3.622423 2.346362 2.645980 3.656093 28 C 7.587234 4.076511 1.342095 4.031139 4.674188 29 C 7.832251 3.615248 2.350051 4.943558 5.149053 30 C 6.917978 2.342494 3.607039 4.794261 4.712991 31 C 5.597743 1.353304 4.065544 3.683148 3.682969 32 H 7.984184 6.927365 6.825319 4.780875 3.122294 33 H 6.780890 3.426243 5.023111 4.279758 2.135420 34 H 4.107562 4.777170 5.736222 0.976544 3.221732 35 H 2.841488 2.284057 6.223284 3.354708 4.114170 36 H 2.448491 7.238970 10.602550 6.042802 6.837496 37 H 4.420311 8.730404 11.362267 6.580460 7.292243 38 H 6.767606 10.808263 12.679053 7.986213 8.798253 39 H 7.118220 9.743045 9.745451 5.795129 7.449747 40 H 4.921010 7.362132 7.956799 3.617911 5.598872 41 H 6.556376 4.511175 2.589509 2.246674 3.767633 42 H 8.866013 4.503258 2.593939 5.987687 6.118064 43 H 7.358208 2.554326 4.507149 5.763677 5.444125 44 H 4.150898 2.310020 6.141865 3.358603 2.072824 45 H 3.490246 3.837749 6.765885 2.723385 2.041689 46 H 4.206354 4.649619 5.473389 2.616801 5.170662 47 H 3.463872 4.388752 6.571210 3.937265 5.953898 48 H 4.608623 3.471145 4.877828 3.353246 5.254255 6 7 8 9 10 6 N 0.000000 7 N 2.261196 0.000000 8 N 4.429348 6.418952 0.000000 9 N 9.165213 11.245955 7.628082 0.000000 10 C 1.320725 1.357187 5.721049 9.932345 0.000000 11 C 2.201815 1.320708 5.656390 11.324904 2.084820 12 C 2.429450 3.599281 3.369589 10.038902 3.468083 13 C 3.296261 4.405660 2.967805 10.007275 4.286081 14 C 4.603647 5.889721 2.476337 10.045954 5.720844 15 C 5.732363 6.921321 3.169733 10.357144 6.773205 16 C 4.700320 6.420545 1.303963 8.888596 5.971338 17 C 6.012181 8.027281 2.305313 7.756418 7.328325 18 C 5.224954 7.352865 1.377459 6.859065 6.529214 19 C 8.230940 10.370627 6.482973 1.162281 9.083407 20 C 5.612484 7.850196 2.461052 5.390268 6.832272 21 C 6.527313 8.781615 3.730561 4.829837 7.703871 22 C 7.251707 9.502126 4.874917 3.508113 8.319181 23 C 7.175251 9.381386 5.086045 2.591315 8.147567 24 C 6.350445 8.512106 4.248100 3.509707 7.323535 25 C 5.516677 7.707555 2.867411 4.831875 6.624730 26 C 4.029931 4.367319 4.424530 11.343367 4.657598 27 C 4.405132 4.470026 5.182390 11.512789 4.780388 28 C 5.492116 5.049180 6.531703 12.827108 5.631165 29 C 6.183723 5.512567 7.205233 13.915893 6.307447 30 C 5.923207 5.425267 6.685437 13.785915 6.214377 31 C 4.914972 4.873037 5.359977 12.565612 5.439408 32 H 2.099873 2.149909 6.339072 9.630537 1.081780 33 H 3.230548 2.148193 6.152329 12.270733 3.145009 34 H 3.233837 5.008834 1.918655 8.161343 4.367764 35 H 5.082271 6.128892 3.320835 10.942383 6.139597 36 H 6.880997 8.917284 3.349078 7.712245 8.181615 37 H 6.897179 9.108611 4.071666 5.633647 8.099635 38 H 8.084158 10.316589 5.833852 3.489412 9.120593 39 H 6.609827 8.654889 4.888181 3.492788 7.460655 40 H 5.103465 7.185794 2.519624 5.646645 6.187454 41 H 4.193213 4.530778 4.925951 10.705702 4.579114 42 H 7.131771 6.238967 8.278715 14.917962 7.133566 43 H 6.719520 6.099594 7.445996 14.697878 6.984775 44 H 3.257109 3.959035 4.083494 10.970514 4.115808 45 H 2.513530 4.184656 2.758889 9.213832 3.743957 46 H 5.629800 6.947267 2.986563 9.629685 6.653476 47 H 6.630706 7.912293 3.468091 10.536580 7.734308 48 H 6.079541 6.931705 4.176629 11.319182 6.977943 11 12 13 14 15 11 C 0.000000 12 C 2.522114 0.000000 13 C 3.375484 1.552421 0.000000 14 C 4.787857 2.542526 1.564053 0.000000 15 C 5.880314 3.914573 2.559384 1.532894 0.000000 16 C 5.443054 2.965429 2.519404 1.503143 2.479293 17 C 7.204864 4.782276 4.812771 3.912268 4.670030 18 C 6.663248 4.379515 4.265998 3.667914 4.343605 19 C 10.363254 8.961928 8.923779 8.915184 9.256437 20 C 7.376880 5.359670 5.278801 4.930368 5.474302 21 C 8.370725 6.405230 6.525330 6.142850 6.763743 22 C 9.248880 7.484377 7.591470 7.340460 7.878830 23 C 9.245303 7.672698 7.624155 7.538412 7.927532 24 C 8.354822 6.826133 6.591773 6.593996 6.867150 25 C 7.378028 5.627171 5.336101 5.232277 5.557643 26 C 3.298289 2.514122 1.523575 2.534599 2.995485 27 C 3.712755 3.581059 2.532267 3.619933 3.662259 28 C 4.377261 4.721318 3.806763 4.767253 4.655939 29 C 4.688092 5.080358 4.350372 5.121806 5.095509 30 C 4.360873 4.392178 3.848251 4.420254 4.636848 31 C 3.670355 3.108371 2.562053 3.123344 3.615387 32 H 3.129560 4.454547 5.212136 6.624354 7.623705 33 H 1.081186 2.857919 3.577786 4.862015 5.900515 34 H 4.372486 2.655410 1.921992 2.478137 3.071396 35 H 4.906614 2.738075 2.167704 1.093643 2.154331 36 H 8.124352 5.740323 5.872071 4.948585 5.669584 37 H 8.617733 6.560510 6.818313 6.309483 7.041294 38 H 10.089350 8.347533 8.554447 8.272132 8.857636 39 H 8.600561 7.281804 6.932452 7.069968 7.209771 40 H 6.823138 5.136222 4.616754 4.606900 4.785981 41 H 3.998263 3.821004 2.723469 3.860208 3.814033 42 H 5.520429 6.128243 5.434210 6.172841 6.060027 43 H 5.011336 5.073079 4.697486 5.095204 5.350183 44 H 2.725013 1.091360 2.188060 2.814062 4.224287 45 H 3.301221 1.091477 2.176545 2.730499 4.173623 46 H 6.058053 4.217800 2.780704 2.167659 1.092423 47 H 6.834366 4.708498 3.511319 2.170875 1.092994 48 H 5.861869 4.237378 2.826380 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431142 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735619 6.607884 5.696791 0.000000 20 C 3.594546 2.534522 1.468901 4.227988 0.000000 21 C 4.719707 3.026441 2.501538 3.716229 1.402184 22 C 5.975469 4.403743 3.772424 2.451218 2.423271 23 C 6.322905 5.203846 4.267767 1.429034 2.798955 24 C 5.540474 4.941879 3.762265 2.451756 2.423511 25 C 4.157278 3.762060 2.485032 3.717402 1.401554 26 C 3.860779 6.240986 5.751539 10.288304 6.759526 27 C 4.869357 7.232399 6.549335 10.522894 7.366367 28 C 6.123728 8.524812 7.901935 11.858075 8.746106 29 C 6.573582 8.983554 8.547983 12.907214 9.543132 30 C 5.868357 8.212480 7.959488 12.726214 9.090398 31 C 4.526734 6.850629 6.606918 11.485177 7.761875 32 H 6.755066 7.924996 7.037805 8.875286 7.129665 33 H 5.723050 7.621165 7.213004 11.279449 8.074433 34 H 2.433738 4.182059 3.166844 7.099127 3.777675 35 H 2.118688 4.260696 4.329980 9.798057 5.699545 36 H 3.490047 1.080570 2.214766 6.603689 2.938800 37 H 4.826269 2.738453 2.728259 4.581931 2.162283 38 H 6.863648 5.067397 4.646851 2.672975 3.406881 39 H 6.182702 5.881359 4.632010 2.674380 3.407103 40 H 3.777952 4.032571 2.684997 4.592125 2.151250 41 H 4.886715 7.129842 6.270811 9.758803 6.901141 42 H 7.638106 10.050526 9.624703 13.925158 10.613737 43 H 6.513483 8.772844 8.661212 13.620046 9.866836 44 H 3.380948 5.136994 5.004850 9.877464 6.125020 45 H 2.551105 3.918057 3.530348 8.123063 4.475485 46 H 2.764034 4.794110 4.184401 8.566096 5.079606 47 H 2.689789 4.480946 4.392624 9.427221 5.577697 48 H 3.434260 5.704086 5.399932 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788753 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033065 9.074293 9.027990 7.918988 6.708053 27 C 8.699059 9.606948 9.361147 8.138754 7.053616 28 C 10.081864 10.990129 10.720307 9.476278 8.415443 29 C 10.842399 11.850323 11.706941 10.517708 9.375561 30 C 10.324186 11.431935 11.451310 10.356705 9.125734 31 C 8.970237 10.101688 10.182159 9.139705 7.877089 32 H 7.909149 8.356754 8.081508 7.312707 6.805642 33 H 9.096057 10.058655 10.111635 9.203591 8.147025 34 H 5.108776 6.001940 5.846301 4.728006 3.535676 35 H 6.800747 8.070118 8.398162 7.541132 6.166362 36 H 2.928616 4.249018 5.271981 5.285940 4.289784 37 H 1.085110 2.132884 3.388673 3.873631 3.402708 38 H 2.147112 1.084645 2.158140 3.408712 3.873402 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396062 3.872996 3.394127 2.143056 1.084233 41 H 8.251511 9.044751 8.667655 7.393246 6.409416 42 H 11.919852 12.916806 12.744658 11.534926 10.414659 43 H 11.054078 12.214039 12.316550 11.267953 10.004370 44 H 7.091766 8.249168 8.559209 7.780393 6.544191 45 H 5.418969 6.519009 6.815077 6.093743 4.902933 46 H 6.434936 7.421308 7.300134 6.144278 4.914796 47 H 6.773274 7.928636 8.083750 7.120449 5.809579 48 H 7.826723 8.928720 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408701 1.386128 0.000000 29 C 2.826919 2.429188 1.385817 0.000000 30 C 2.444171 2.786310 2.382379 1.390769 0.000000 31 C 1.395935 2.380294 2.723480 2.395437 1.384916 32 H 5.629549 5.615736 6.440127 7.206144 7.217674 33 H 3.136271 3.644280 4.052981 4.054666 3.593221 34 H 3.193809 3.608979 4.993727 5.875515 5.632334 35 H 2.760734 4.038471 4.995554 5.051509 4.098459 36 H 7.294997 8.308517 9.595737 10.023727 9.207857 37 H 8.336902 9.143961 10.513549 11.160273 10.517653 38 H 10.053586 10.631703 12.017011 12.847751 12.383274 39 H 8.141646 8.176585 9.460113 10.594189 10.575085 40 H 5.886762 6.115916 7.455457 8.464797 8.306987 41 H 2.146667 1.082843 2.148272 3.405019 3.869072 42 H 3.910852 3.405412 2.147753 1.084140 2.164412 43 H 3.411367 3.870207 3.380374 2.164412 1.084436 44 H 2.737180 3.985168 4.922819 4.978569 4.044935 45 H 3.459636 4.486918 5.711450 6.133843 5.429312 46 H 3.321202 3.652095 4.734598 5.440552 5.223424 47 H 4.004872 4.723970 5.637180 5.958872 5.405159 48 H 2.663115 3.187392 3.925220 4.234869 3.848239 31 32 33 34 35 31 C 0.000000 32 H 6.479195 0.000000 33 H 3.097840 4.160905 0.000000 34 H 4.431999 4.999032 4.948879 0.000000 35 H 2.827362 7.117685 4.776931 3.481398 0.000000 36 H 7.848146 8.728332 8.546224 5.224224 5.204031 37 H 9.140580 8.371169 9.278388 5.638605 6.814377 38 H 11.037114 9.115502 10.903075 7.026451 8.939476 39 H 9.435223 7.361139 9.473784 5.014738 8.079260 40 H 7.117509 6.436849 7.552833 2.747182 5.623705 41 H 3.368709 5.271325 4.201143 3.168954 4.519351 42 H 3.389584 7.988507 4.821684 6.929533 6.058657 43 H 2.135534 8.008345 4.105474 6.553397 4.570345 44 H 2.801748 5.152643 2.686782 3.638921 2.562754 45 H 4.102401 4.592402 3.791103 2.551826 3.022903 46 H 4.247129 7.396628 6.232301 2.647489 3.061982 47 H 4.426493 8.581565 6.823099 3.881598 2.514083 48 H 3.065128 7.872436 5.721165 3.743945 2.475456 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708954 2.457601 0.000000 39 H 6.300546 4.958342 4.303946 0.000000 40 H 4.761962 4.299082 4.957621 2.473508 0.000000 41 H 8.206860 8.807343 10.091241 7.329083 5.426637 42 H 11.086765 12.243471 13.919491 11.570045 9.483797 43 H 9.718851 11.164183 13.134061 11.538707 9.227520 44 H 6.028018 7.105943 9.058804 8.293838 6.098458 45 H 4.823548 5.523789 7.339825 6.663855 4.587472 46 H 5.805590 6.870576 8.446515 6.371685 4.036152 47 H 5.371646 6.958648 8.857603 7.539988 5.153654 48 H 6.700750 8.106607 9.918251 8.081832 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290133 0.000000 43 H 4.953043 2.523063 0.000000 44 H 4.470990 5.978341 4.523623 0.000000 45 H 4.562905 7.192737 6.079807 1.772979 0.000000 46 H 3.490990 6.396223 6.058913 4.762460 4.400695 47 H 4.892262 6.873393 5.985405 4.909556 4.820881 48 H 3.550035 5.132245 4.546200 4.414332 4.734365 46 47 48 46 H 0.000000 47 H 1.775690 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306476 0.0724278 0.0656119 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901629025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000036 -0.000011 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1331 708. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001828 0.000000048 -0.000001482 2 9 0.000000445 0.000000443 0.000000241 3 9 0.000001267 0.000000549 -0.000000251 4 8 0.000000362 -0.000000350 0.000001827 5 7 -0.000001322 0.000003489 0.000000906 6 7 0.000001848 -0.000002490 -0.000003192 7 7 0.000001390 0.000000274 0.000001122 8 7 -0.000001864 -0.000000048 -0.000000168 9 7 0.000000032 -0.000001426 -0.000000432 10 6 0.000000061 0.000001896 0.000003794 11 6 -0.000000433 -0.000003083 -0.000000099 12 6 -0.000001405 -0.000001041 0.000000760 13 6 -0.000001441 0.000001273 -0.000000656 14 6 -0.000001127 0.000001509 -0.000000011 15 6 0.000000967 0.000000274 -0.000000562 16 6 0.000003935 0.000000337 -0.000000232 17 6 0.000000264 -0.000000439 0.000000045 18 6 0.000000192 -0.000000438 -0.000001086 19 6 -0.000000828 -0.000001060 -0.000000620 20 6 -0.000000380 -0.000000938 0.000000512 21 6 -0.000000260 -0.000000660 -0.000000789 22 6 0.000000458 -0.000001487 -0.000000148 23 6 -0.000000725 -0.000000665 -0.000000767 24 6 0.000000420 -0.000001047 0.000000004 25 6 -0.000000310 -0.000000638 -0.000000489 26 6 -0.000000168 0.000000177 0.000000949 27 6 0.000000030 0.000001021 0.000000048 28 6 -0.000000639 0.000001093 0.000002089 29 6 -0.000000030 0.000000871 -0.000000101 30 6 0.000000542 0.000000958 -0.000000403 31 6 0.000000810 0.000000598 0.000002032 32 1 0.000000279 -0.000000081 0.000000735 33 1 0.000000084 0.000000310 0.000000791 34 1 0.000000379 0.000000597 -0.000001829 35 1 -0.000000395 -0.000000314 0.000000011 36 1 0.000000196 -0.000000443 -0.000000449 37 1 -0.000000238 -0.000000841 -0.000000516 38 1 -0.000000275 -0.000001175 -0.000000633 39 1 -0.000000407 -0.000000614 -0.000000455 40 1 -0.000000432 -0.000000084 -0.000000400 41 1 0.000000461 0.000000382 -0.000000335 42 1 0.000000227 0.000001233 0.000000434 43 1 0.000000303 0.000000994 0.000000547 44 1 -0.000000018 0.000000139 0.000000011 45 1 0.000000134 -0.000000235 0.000000157 46 1 -0.000000358 0.000000111 -0.000000522 47 1 -0.000000255 0.000000408 -0.000000361 48 1 0.000000055 0.000000613 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003935 RMS 0.000001032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001975 RMS 0.000000496 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= -1.76D-10 DEPred=-5.74D-10 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.39D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00199 0.00263 0.00331 0.00405 0.00747 Eigenvalues --- 0.00951 0.00992 0.01315 0.01388 0.01631 Eigenvalues --- 0.01802 0.01880 0.02049 0.02074 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02187 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02296 0.02420 Eigenvalues --- 0.02433 0.02497 0.03138 0.04445 0.04673 Eigenvalues --- 0.04787 0.05041 0.05379 0.05490 0.05586 Eigenvalues --- 0.05607 0.05946 0.06150 0.06606 0.07060 Eigenvalues --- 0.07313 0.08405 0.08579 0.09589 0.12651 Eigenvalues --- 0.15033 0.15335 0.15781 0.15941 0.15955 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16014 0.16038 0.16163 0.16772 0.18372 Eigenvalues --- 0.19001 0.19664 0.20709 0.22020 0.22104 Eigenvalues --- 0.22770 0.22889 0.23083 0.23368 0.23835 Eigenvalues --- 0.24116 0.24522 0.24645 0.24971 0.24986 Eigenvalues --- 0.25030 0.25271 0.25577 0.25844 0.26465 Eigenvalues --- 0.27314 0.27524 0.29356 0.29637 0.30767 Eigenvalues --- 0.32153 0.33768 0.34245 0.34446 0.34517 Eigenvalues --- 0.34544 0.34612 0.34738 0.34810 0.35330 Eigenvalues --- 0.35419 0.35453 0.35485 0.35486 0.35500 Eigenvalues --- 0.35662 0.35840 0.35959 0.36349 0.36661 Eigenvalues --- 0.39718 0.40396 0.40965 0.41770 0.42400 Eigenvalues --- 0.43000 0.43530 0.45452 0.45572 0.46658 Eigenvalues --- 0.46835 0.46948 0.47119 0.47647 0.47762 Eigenvalues --- 0.48035 0.48198 0.50040 0.51564 0.52427 Eigenvalues --- 0.52686 0.54188 0.54743 0.56525 0.59454 Eigenvalues --- 0.62866 0.68046 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.64875119D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98912027D-03 Quartic linear search produced a step of -0.41301. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00001 0.00000 0.00001 3.27940 R2 3.23796 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 -0.00000 0.00000 -0.00000 2.55737 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00001 -0.00000 1.84540 R7 2.54811 0.00000 0.00000 -0.00000 0.00000 2.54811 R8 2.54186 -0.00000 -0.00000 0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 -0.00000 0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 -0.00000 0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 0.00000 2.60302 R15 2.19639 0.00000 -0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R18 2.93365 -0.00000 -0.00000 -0.00000 -0.00000 2.93364 R19 2.06237 0.00000 0.00000 -0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87914 -0.00000 -0.00000 -0.00000 -0.00001 2.87913 R23 2.89675 0.00000 -0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 -0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 0.00000 2.06669 R26 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 -0.00000 -0.00000 0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 -0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 0.00000 2.70048 R33 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 -0.00000 0.00000 0.00000 2.64855 R35 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R37 2.64908 -0.00000 -0.00000 0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 0.00000 -0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 -0.00000 0.00000 0.00000 2.63620 R44 2.63794 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 -0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 -0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 -0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 -0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 0.00000 1.96032 A9 2.01073 -0.00000 -0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 -0.00000 0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 0.00000 -0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 -0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91798 0.00000 -0.00000 0.00000 0.00000 1.91798 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 -0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 -0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 -0.00000 -0.00000 -0.00001 1.92745 A29 1.88479 0.00000 0.00000 0.00000 0.00001 1.88480 A30 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A31 1.90359 -0.00000 -0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 -0.00000 0.00000 -0.00000 1.89051 A33 1.92308 0.00000 0.00000 0.00000 0.00001 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93059 -0.00000 -0.00000 0.00000 -0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89692 A37 1.89552 -0.00000 -0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 -0.00000 -0.00000 -0.00000 1.88995 A39 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.297889D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963633 7.974950 6.691590 2 9 0 -2.003629 10.810975 2.800684 3 9 0 2.378702 9.373306 -0.043530 4 8 0 1.081973 8.428591 4.470362 5 7 0 1.113408 11.198622 5.093707 6 7 0 2.112949 10.926788 5.956963 7 7 0 2.706300 12.604651 4.562075 8 7 0 -0.487937 7.381302 6.489927 9 7 0 3.762710 4.214019 11.975178 10 6 0 3.041585 11.794661 5.598153 11 6 0 1.484689 12.195810 4.270885 12 6 0 -0.111040 10.433428 5.112742 13 6 0 -0.055892 9.193764 4.179900 14 6 0 -1.351448 8.339794 4.376187 15 6 0 -1.360887 7.115029 3.454435 16 6 0 -1.473501 7.892409 5.806007 17 6 0 -2.183340 7.278066 8.048585 18 6 0 -0.863623 7.033497 7.768709 19 6 0 2.979412 4.694976 11.263825 20 6 0 0.123864 6.440386 8.680171 21 6 0 -0.114452 6.364982 10.059894 22 6 0 0.815842 5.791456 10.910036 23 6 0 2.015225 5.285463 10.389863 24 6 0 2.268787 5.362879 9.014375 25 6 0 1.328899 5.935742 8.172648 26 6 0 0.064175 9.648491 2.730735 27 6 0 1.180778 9.295850 1.972504 28 6 0 1.292601 9.728457 0.660370 29 6 0 0.325425 10.512478 0.051789 30 6 0 -0.793234 10.871525 0.796050 31 6 0 -0.902960 10.438545 2.106960 32 1 0 3.993752 11.848199 6.108799 33 1 0 0.841387 12.589030 3.495964 34 1 0 0.910512 7.991736 5.326745 35 1 0 -2.211837 8.971945 4.139184 36 1 0 -2.733389 7.070440 8.955211 37 1 0 -1.027986 6.773389 10.479563 38 1 0 0.624612 5.739912 11.976444 39 1 0 3.197474 4.971803 8.612765 40 1 0 1.520054 5.989894 7.106773 41 1 0 1.956589 8.684935 2.416855 42 1 0 0.447566 10.832062 -0.976951 43 1 0 -1.582527 11.482798 0.372535 44 1 0 -0.939815 11.085910 4.832626 45 1 0 -0.256313 10.108683 6.144613 46 1 0 -0.477062 6.499354 3.636598 47 1 0 -2.252722 6.509378 3.634587 48 1 0 -1.361402 7.422651 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637518 4.240816 4.790533 0.000000 5 N 5.437606 3.888978 5.596781 2.839475 0.000000 6 N 5.918168 5.188615 6.204019 3.084459 1.348401 7 N 7.623458 5.338839 5.635646 4.481777 2.190172 8 N 2.553851 5.260275 7.407547 2.764068 4.368715 9 N 9.343693 12.686285 13.152302 9.015055 10.156678 10 C 7.200586 5.852150 6.175027 4.054925 2.080287 11 C 6.592651 4.030834 5.232587 3.793931 1.345091 12 C 4.083401 3.011652 5.823213 2.419773 1.444008 13 C 4.031012 2.882931 4.878200 1.401639 2.494346 14 C 2.844880 3.002380 5.875037 2.436861 3.842298 15 C 3.713143 3.807956 5.596436 2.953831 5.048275 16 C 1.735386 4.222680 7.158883 2.932897 4.257994 17 C 1.713459 6.328840 9.522845 4.978921 5.913596 18 C 2.540977 6.344307 8.776016 4.075626 5.330343 19 C 8.184335 11.569827 12.251689 7.980683 9.156950 20 C 3.980198 7.628672 9.475719 4.753254 6.040094 21 C 4.696308 8.719632 10.832590 6.077235 7.038092 22 C 6.070203 9.945179 11.629822 6.963814 7.947054 23 C 6.760148 10.211666 11.211524 6.766883 7.989243 24 C 6.292573 9.302970 9.906626 5.608491 7.124776 25 C 4.977724 7.983210 8.967971 4.470144 6.101165 26 C 5.258967 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622422 2.346361 2.645977 3.656090 28 C 7.587221 4.076509 1.342097 4.031136 4.674182 29 C 7.832235 3.615248 2.350053 4.943555 5.149044 30 C 6.917960 2.342494 3.607040 4.794257 4.712975 31 C 5.597724 1.353304 4.065544 3.683143 3.682950 32 H 7.984166 6.927340 6.825293 4.780863 3.122297 33 H 6.780851 3.426224 5.023170 4.279788 2.135419 34 H 4.107564 4.777166 5.736216 0.976542 3.221737 35 H 2.841473 2.284068 6.223282 3.354712 4.114178 36 H 2.448495 7.238947 10.602546 6.042799 6.837466 37 H 4.420319 8.730359 11.362243 6.580435 7.292167 38 H 6.767613 10.808234 12.679044 7.986204 8.798211 39 H 7.118220 9.743085 9.745515 5.795191 7.449858 40 H 4.921003 7.362171 7.956857 3.617985 5.598986 41 H 6.556373 4.511176 2.589503 2.246677 3.767641 42 H 8.865997 4.503258 2.593942 5.987685 6.118056 43 H 7.358186 2.554326 4.507151 5.763673 5.444106 44 H 4.150862 2.309995 6.141861 3.358602 2.072823 45 H 3.490213 3.837732 6.765885 2.723387 2.041692 46 H 4.206352 4.649649 5.473420 2.616812 5.170675 47 H 3.463894 4.388757 6.571203 3.937269 5.953896 48 H 4.608637 3.471178 4.877808 3.353223 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418967 0.000000 9 N 9.165254 11.246013 7.628083 0.000000 10 C 1.320725 1.357187 5.721060 9.932402 0.000000 11 C 2.201814 1.320710 5.656403 11.324949 2.084822 12 C 2.429453 3.599284 3.369594 10.038925 3.468086 13 C 3.296240 4.405668 2.967812 10.007294 4.286078 14 C 4.603633 5.889726 2.476339 10.045959 5.720843 15 C 5.732337 6.921331 3.169725 10.357131 6.773200 16 C 4.700305 6.420539 1.303961 8.888595 5.971329 17 C 6.012167 8.027256 2.305312 7.756418 7.328308 18 C 5.224952 7.352865 1.377459 6.859066 6.529215 19 C 8.230980 10.370680 6.482975 1.162281 9.083460 20 C 5.612497 7.850214 2.461055 5.390267 6.832291 21 C 6.527284 8.781579 3.730558 4.829838 7.703839 22 C 7.251693 9.502109 4.874916 3.508114 8.319165 23 C 7.175285 9.381430 5.086046 2.591315 8.147612 24 C 6.350523 8.512207 4.248105 3.509706 7.323634 25 C 5.516750 7.707647 2.867418 4.831873 6.624821 26 C 4.029896 4.367323 4.424534 11.343384 4.657585 27 C 4.405090 4.470040 5.182395 11.512813 4.780376 28 C 5.492073 5.049192 6.531706 12.827132 5.631149 29 C 6.183686 5.512570 7.205237 13.915916 6.307429 30 C 5.923173 5.425256 6.685439 13.785932 6.214355 31 C 4.914938 4.873024 5.359980 12.565625 5.439385 32 H 2.099874 2.149909 6.339083 9.630601 1.081780 33 H 3.230547 2.148194 6.152345 12.270778 3.145010 34 H 3.233815 5.008848 1.918667 8.161362 4.367765 35 H 5.082274 6.128904 3.320838 10.942388 6.139606 36 H 6.880981 8.917250 3.349076 7.712240 8.181590 37 H 6.897109 9.108523 4.071659 5.633650 8.099553 38 H 8.084120 10.316538 5.833850 3.489414 9.120546 39 H 6.609942 8.655040 4.888188 3.492785 7.460804 40 H 5.103578 7.185936 2.519631 5.646646 6.187593 41 H 4.193176 4.530807 4.925960 10.705732 4.579112 42 H 7.131735 6.238971 8.278719 14.917986 7.133549 43 H 6.719488 6.099576 7.445998 14.697891 6.984751 44 H 3.257119 3.959031 4.083499 10.970537 4.115812 45 H 2.513545 4.184657 2.758895 9.213853 3.743965 46 H 5.629780 6.947298 2.986542 9.629659 6.653484 47 H 6.630688 7.912300 3.468095 10.536581 7.734306 48 H 6.079501 6.931705 4.176618 11.319161 6.977923 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787862 2.542524 1.564052 0.000000 15 C 5.880326 3.914571 2.559385 1.532894 0.000000 16 C 5.443046 2.965416 2.519397 1.503142 2.479293 17 C 7.204836 4.782250 4.812760 3.912265 4.670035 18 C 6.663244 4.379507 4.265998 3.667914 4.343602 19 C 10.363296 8.961950 8.923797 8.915189 9.256426 20 C 7.376893 5.359675 5.278810 4.930372 5.474298 21 C 8.370689 6.405200 6.525318 6.142847 6.763746 22 C 9.248861 7.484359 7.591465 7.340460 7.878831 23 C 9.245337 7.672715 7.624171 7.538417 7.927523 24 C 8.354906 6.826184 6.591810 6.594006 6.867132 25 C 7.378107 5.627222 5.336139 5.232288 5.557625 26 C 3.298296 2.514116 1.523572 2.534599 2.995492 27 C 3.712774 3.581057 2.532266 3.619931 3.662262 28 C 4.377276 4.721314 3.806760 4.767250 4.655942 29 C 4.688099 5.080353 4.350369 5.121804 5.095518 30 C 4.360865 4.392169 3.848246 4.420254 4.636863 31 C 3.670344 3.108358 2.562047 3.123346 3.615404 32 H 3.129561 4.454551 5.212129 6.624350 7.623694 33 H 1.081186 2.857920 3.577808 4.862028 5.900544 34 H 4.372500 2.655414 1.921994 2.478138 3.071387 35 H 4.906624 2.738083 2.167709 1.093643 2.154329 36 H 8.124315 5.740293 5.872060 4.948583 5.669593 37 H 8.617649 6.560446 6.818280 6.309473 7.041304 38 H 10.089301 8.347496 8.554431 8.272129 8.857641 39 H 8.600688 7.281880 6.932506 7.069982 7.209747 40 H 6.823262 5.136304 4.616814 4.606913 4.785950 41 H 3.998295 3.821011 2.723475 3.860209 3.814030 42 H 5.520437 6.128239 5.434207 6.172839 6.060035 43 H 5.011321 5.073067 4.697480 5.095204 5.350199 44 H 2.725005 1.091360 2.188056 2.814059 4.224287 45 H 3.301218 1.091477 2.176544 2.730498 4.173620 46 H 6.058085 4.217808 2.780720 2.167663 1.092422 47 H 6.834371 4.708494 3.511319 2.170873 1.092995 48 H 5.861873 4.237372 2.826370 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735619 6.607884 5.696791 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719704 3.026448 2.501539 3.716229 1.402183 22 C 5.975467 4.403749 3.772426 2.451218 2.423271 23 C 6.322905 5.203845 4.267767 1.429035 2.798954 24 C 5.540476 4.941875 3.762265 2.451756 2.423512 25 C 4.157281 3.762054 2.485032 3.717401 1.401554 26 C 3.860773 6.240975 5.751538 10.288321 6.759533 27 C 4.869352 7.232393 6.549337 10.522917 7.366379 28 C 6.123722 8.524805 7.901936 11.858099 8.746117 29 C 6.573577 8.983545 8.547983 12.907236 9.543140 30 C 5.868352 8.212467 7.959485 12.726230 9.090403 31 C 4.526729 6.850614 6.606914 11.485190 7.761878 32 H 6.755058 7.924983 7.037809 8.875346 7.129686 33 H 5.723045 7.621133 7.212999 11.279490 8.074445 34 H 2.433737 4.182064 3.166854 7.099147 3.777693 35 H 2.118687 4.260687 4.329979 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938794 37 H 4.826264 2.738466 2.728260 4.581933 2.162282 38 H 6.863645 5.067405 4.646853 2.672975 3.406880 39 H 6.182705 5.881353 4.632011 2.674379 3.407104 40 H 3.777953 4.032558 2.684992 4.592126 2.151248 41 H 4.886713 7.129845 6.270821 9.758833 6.901160 42 H 7.638100 10.050516 9.624702 13.925181 10.613746 43 H 6.513478 8.772827 8.661206 13.620059 9.866838 44 H 3.380937 5.136966 5.004842 9.877484 6.125023 45 H 2.551092 3.918027 3.530338 8.123083 4.475488 46 H 2.764024 4.794102 4.184385 8.566072 5.079588 47 H 2.689800 4.480968 4.392637 9.427224 5.577708 48 H 3.434260 5.704093 5.399928 10.234558 6.522090 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033052 9.074287 9.028004 7.919023 6.708088 27 C 8.699051 9.606947 9.361167 8.138795 7.053655 28 C 10.081856 10.990128 10.720327 9.476318 8.415481 29 C 10.842389 11.850320 11.706959 10.517746 9.375597 30 C 10.324170 11.431926 11.451323 10.356738 9.125765 31 C 8.970219 10.101676 10.182169 9.139735 7.877119 32 H 7.909119 8.356741 8.081559 7.312814 6.805737 33 H 9.096020 10.058634 10.111668 9.203672 8.147102 34 H 5.108775 6.001943 5.846321 4.728046 3.535720 35 H 6.800742 8.070116 8.398166 7.541143 6.166374 36 H 2.928622 4.249021 5.271974 5.285927 4.289770 37 H 1.085110 2.132886 3.388673 3.873633 3.402708 38 H 2.147113 1.084644 2.158140 3.408712 3.873402 39 H 3.873498 3.409025 2.157353 1.084754 2.148128 40 H 3.396061 3.872996 3.394128 2.143058 1.084233 41 H 8.251512 9.044758 8.667682 7.393294 6.409462 42 H 11.919842 12.916803 12.744677 11.534965 10.414694 43 H 11.054059 12.214027 12.316560 11.267983 10.004398 44 H 7.091736 8.249151 8.559225 7.780440 6.544237 45 H 5.418935 6.518989 6.815093 6.093794 4.902985 46 H 6.434926 7.421295 7.300111 6.144245 4.914763 47 H 6.773302 7.928660 8.083755 7.120437 5.809566 48 H 7.826722 8.928715 8.928229 7.816215 6.534852 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629530 5.615714 6.440101 7.206118 7.217647 33 H 3.136304 3.644332 4.053031 4.054704 3.593236 34 H 3.193805 3.608974 4.993721 5.875511 5.632330 35 H 2.760738 4.038472 4.995552 5.051509 4.098461 36 H 7.294985 8.308510 9.595729 10.023716 9.207842 37 H 8.336868 9.143933 10.513520 11.160241 10.517616 38 H 10.053568 10.631691 12.016998 12.847736 12.383253 39 H 8.141699 8.176645 9.460174 10.594247 10.575137 40 H 5.886817 6.115977 7.455514 8.464851 8.307036 41 H 2.146670 1.082843 2.148269 3.405018 3.869072 42 H 3.910852 3.405412 2.147755 1.084140 2.164412 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737172 3.985163 4.922812 4.978559 4.044921 45 H 3.459632 4.486917 5.711447 6.133838 5.429304 46 H 3.321233 3.652127 4.734632 5.440589 5.223462 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663113 3.187376 3.925208 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097848 4.160907 0.000000 34 H 4.431995 4.999028 4.948904 0.000000 35 H 2.827369 7.117693 4.776946 3.481404 0.000000 36 H 7.848130 8.728313 8.546182 5.224228 5.204022 37 H 9.140541 8.371089 9.278302 5.638588 6.814364 38 H 11.037090 9.115456 10.903025 7.026446 8.939470 39 H 9.435271 7.361300 9.473909 5.014790 8.079276 40 H 7.117557 6.436992 7.552954 2.747255 5.623719 41 H 3.368710 5.271311 4.201204 3.168953 4.519355 42 H 3.389584 7.988481 4.821722 6.929528 6.058655 43 H 2.135534 8.008316 4.105474 6.553393 4.570346 44 H 2.801730 5.152649 2.686767 3.638925 2.562762 45 H 4.102390 4.592412 3.791095 2.551833 3.022911 46 H 4.247165 7.396627 6.232354 2.647483 3.061983 47 H 4.426495 8.581560 6.823115 3.881602 2.514066 48 H 3.065149 7.872408 5.721193 3.743921 2.475463 36 37 38 39 40 36 H 0.000000 37 H 2.306575 0.000000 38 H 4.708963 2.457603 0.000000 39 H 6.300530 4.958343 4.303945 0.000000 40 H 4.761940 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807324 10.091238 7.329151 5.426706 42 H 11.086754 12.243439 13.919476 11.570104 9.483850 43 H 9.718832 11.164142 13.134037 11.538755 9.227565 44 H 6.027985 7.105879 9.058768 8.293909 6.098531 45 H 4.823513 5.523718 7.339786 6.663930 4.587554 46 H 5.805583 6.870574 8.446507 6.371646 4.036104 47 H 5.371673 6.958691 8.857636 7.539962 5.153617 48 H 6.700762 8.106612 9.918250 8.081801 5.696843 41 42 43 44 45 41 H 0.000000 42 H 4.290132 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470994 5.978332 4.523605 0.000000 45 H 4.562913 7.192733 6.079796 1.772980 0.000000 46 H 3.491016 6.396259 6.058950 4.762469 4.400696 47 H 4.892261 6.873386 5.985403 4.909548 4.820879 48 H 3.550007 5.132247 4.546225 4.414332 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656119 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902735532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000014 -0.000020 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2812 2690. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000104 -0.000000676 2 9 0.000000113 0.000000598 0.000000190 3 9 0.000000290 0.000000970 0.000000267 4 8 -0.000000163 0.000000180 0.000000474 5 7 0.000000705 -0.000000102 0.000000281 6 7 -0.000000349 0.000000000 0.000000446 7 7 0.000000283 0.000000143 0.000000878 8 7 -0.000000246 -0.000000106 0.000000094 9 7 -0.000000322 -0.000001269 -0.000000634 10 6 0.000000057 -0.000000135 0.000000794 11 6 -0.000000070 0.000000185 0.000000847 12 6 -0.000000397 0.000000238 0.000000715 13 6 -0.000000072 0.000000001 -0.000000174 14 6 0.000000069 0.000000619 -0.000000049 15 6 0.000000136 0.000000304 -0.000000448 16 6 0.000000084 -0.000000071 -0.000000114 17 6 0.000000028 -0.000000600 0.000000043 18 6 -0.000000076 -0.000000324 -0.000000906 19 6 -0.000000465 -0.000001200 -0.000000458 20 6 -0.000000104 -0.000000701 -0.000000348 21 6 -0.000000271 -0.000000879 -0.000000408 22 6 -0.000000318 -0.000001049 -0.000000416 23 6 -0.000000140 -0.000000948 -0.000000765 24 6 -0.000000086 -0.000000782 -0.000000213 25 6 -0.000000439 -0.000000358 -0.000000462 26 6 0.000000074 0.000000547 0.000000258 27 6 0.000000144 0.000000639 0.000000167 28 6 0.000000367 0.000000750 0.000000353 29 6 0.000000078 0.000001063 0.000000377 30 6 0.000000270 0.000000912 0.000000296 31 6 0.000000373 0.000000649 0.000000363 32 1 0.000000077 -0.000000194 0.000000776 33 1 0.000000180 0.000000266 0.000000666 34 1 0.000000087 0.000000105 -0.000000442 35 1 0.000000085 0.000000205 -0.000000011 36 1 -0.000000194 -0.000000476 -0.000000466 37 1 -0.000000282 -0.000000918 -0.000000438 38 1 -0.000000316 -0.000001247 -0.000000523 39 1 -0.000000273 -0.000000603 -0.000000506 40 1 -0.000000184 -0.000000271 -0.000000387 41 1 0.000000209 0.000000494 0.000000046 42 1 0.000000332 0.000001195 0.000000419 43 1 0.000000339 0.000000983 0.000000455 44 1 0.000000206 0.000000144 0.000000482 45 1 0.000000216 -0.000000155 0.000000267 46 1 -0.000000018 0.000000326 -0.000000428 47 1 -0.000000031 0.000000369 -0.000000444 48 1 0.000000088 0.000000609 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000096 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 21 22 DE= -2.14D-10 DEPred=-2.30D-10 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.82D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00204 0.00321 0.00331 0.00466 0.00754 Eigenvalues --- 0.00939 0.01023 0.01301 0.01431 0.01631 Eigenvalues --- 0.01802 0.01883 0.02048 0.02075 0.02078 Eigenvalues --- 0.02139 0.02145 0.02174 0.02183 0.02188 Eigenvalues --- 0.02195 0.02211 0.02216 0.02220 0.02236 Eigenvalues --- 0.02244 0.02261 0.02267 0.02290 0.02419 Eigenvalues --- 0.02442 0.02498 0.03150 0.04497 0.04680 Eigenvalues --- 0.04787 0.05107 0.05441 0.05528 0.05605 Eigenvalues --- 0.05691 0.05828 0.06058 0.06619 0.07091 Eigenvalues --- 0.07295 0.08456 0.08572 0.09663 0.12681 Eigenvalues --- 0.15145 0.15341 0.15698 0.15867 0.15943 Eigenvalues --- 0.15997 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16015 0.16037 0.16158 0.16780 0.18136 Eigenvalues --- 0.19030 0.19532 0.20627 0.21874 0.22159 Eigenvalues --- 0.22195 0.22903 0.23150 0.23377 0.23892 Eigenvalues --- 0.24185 0.24490 0.24631 0.24960 0.24987 Eigenvalues --- 0.25032 0.25212 0.25628 0.25872 0.26512 Eigenvalues --- 0.27376 0.27628 0.29377 0.29748 0.30784 Eigenvalues --- 0.32199 0.33637 0.34361 0.34460 0.34533 Eigenvalues --- 0.34562 0.34628 0.34757 0.34829 0.35329 Eigenvalues --- 0.35419 0.35452 0.35480 0.35486 0.35503 Eigenvalues --- 0.35662 0.35847 0.35960 0.36364 0.36460 Eigenvalues --- 0.39699 0.40403 0.41012 0.41775 0.42404 Eigenvalues --- 0.43020 0.43628 0.45476 0.45625 0.46663 Eigenvalues --- 0.46820 0.46921 0.47167 0.47640 0.47657 Eigenvalues --- 0.48030 0.48159 0.50385 0.51449 0.52024 Eigenvalues --- 0.52510 0.54003 0.54511 0.56435 0.59552 Eigenvalues --- 0.62967 0.68104 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.53052615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03764691D-03 Quartic linear search produced a step of -0.11760. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 -0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 -0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 -0.00000 0.00000 -0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 -0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 -0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 -0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 -0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 -0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R18 2.93364 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 -0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 0.00000 2.84053 R25 2.06669 -0.00000 -0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 0.00000 2.06438 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 -0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 -0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 -0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 -0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 -0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 -0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 -0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 0.00000 1.56457 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.832886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974936 6.691588 2 9 0 -2.003627 10.810992 2.800686 3 9 0 2.378684 9.373280 -0.043538 4 8 0 1.081968 8.428596 4.470362 5 7 0 1.113421 11.198620 5.093702 6 7 0 2.112947 10.926795 5.956977 7 7 0 2.706334 12.604621 4.562060 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762718 4.214036 11.975182 10 6 0 3.041597 11.794651 5.598161 11 6 0 1.484724 12.195785 4.270863 12 6 0 -0.111035 10.433437 5.112741 13 6 0 -0.055895 9.193771 4.179901 14 6 0 -1.351453 8.339806 4.376193 15 6 0 -1.360902 7.115041 3.454440 16 6 0 -1.473503 7.892418 5.806012 17 6 0 -2.183346 7.278049 8.048582 18 6 0 -0.863625 7.033495 7.768710 19 6 0 2.979418 4.694989 11.263829 20 6 0 0.123863 6.440386 8.680173 21 6 0 -0.114477 6.364930 10.059890 22 6 0 0.815819 5.791407 10.910031 23 6 0 2.015229 5.285470 10.389866 24 6 0 2.268816 5.362939 9.014386 25 6 0 1.328925 5.935798 8.172658 26 6 0 0.064170 9.648494 2.730735 27 6 0 1.180767 9.295841 1.972500 28 6 0 1.292588 9.728443 0.660365 29 6 0 0.325416 10.512469 0.051784 30 6 0 -0.793238 10.871528 0.796049 31 6 0 -0.902961 10.438553 2.106960 32 1 0 3.993757 11.848190 6.108820 33 1 0 0.841436 12.588993 3.495923 34 1 0 0.910509 7.991741 5.326744 35 1 0 -2.211842 8.971958 4.139195 36 1 0 -2.733398 7.070414 8.955203 37 1 0 -1.028034 6.773291 10.479554 38 1 0 0.624569 5.739821 11.976434 39 1 0 3.197524 4.971907 8.612781 40 1 0 1.520099 5.989990 7.106789 41 1 0 1.956575 8.684921 2.416850 42 1 0 0.447555 10.832048 -0.976958 43 1 0 -1.582527 11.482805 0.372534 44 1 0 -0.939806 11.085925 4.832627 45 1 0 -0.256305 10.108694 6.144613 46 1 0 -0.477079 6.499361 3.636599 47 1 0 -2.252739 6.509394 3.634596 48 1 0 -1.361420 7.422663 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709633 5.418605 0.000000 4 O 4.637520 4.240816 4.790531 0.000000 5 N 5.437629 3.888980 5.596784 2.839467 0.000000 6 N 5.918180 5.188619 6.204047 3.084467 1.348401 7 N 7.623482 5.338846 5.635641 4.481758 2.190172 8 N 2.553851 5.260280 7.407542 2.764067 4.368710 9 N 9.343694 12.686289 13.152299 9.015058 10.156670 10 C 7.200602 5.852156 6.175051 4.054923 2.080287 11 C 6.592679 4.030838 5.232566 3.793906 1.345091 12 C 4.083423 3.011652 5.823216 2.419771 1.444008 13 C 4.031018 2.882932 4.878200 1.401639 2.494344 14 C 2.844878 3.002385 5.875033 2.436861 3.842297 15 C 3.713128 3.807958 5.596427 2.953834 5.048274 16 C 1.735385 4.222688 7.158878 2.932896 4.257996 17 C 1.713459 6.328855 9.522842 4.978925 5.913617 18 C 2.540977 6.344317 8.776012 4.075628 5.330351 19 C 8.184337 11.569832 12.251687 7.980685 9.156944 20 C 3.980199 7.628681 9.475717 4.753257 6.040098 21 C 4.696307 8.719656 10.832602 6.077255 7.038133 22 C 6.070203 9.945199 11.629833 6.963831 7.947087 23 C 6.760149 10.211672 11.211521 6.766886 7.989239 24 C 6.292575 9.302962 9.906608 5.608477 7.124736 25 C 4.977726 7.983201 8.967951 4.470126 6.101123 26 C 5.258972 2.373200 3.623438 2.355921 3.014537 27 C 6.417997 3.622422 2.346361 2.645976 3.656091 28 C 7.587221 4.076509 1.342097 4.031134 4.674185 29 C 7.832238 3.615248 2.350053 4.943554 5.149048 30 C 6.917968 2.342494 3.607040 4.794256 4.712979 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984178 6.927347 6.825331 4.780867 3.122297 33 H 6.780885 3.426226 5.023119 4.279753 2.135419 34 H 4.107567 4.777168 5.736211 0.976540 3.221731 35 H 2.841472 2.284077 6.223282 3.354713 4.114181 36 H 2.448494 7.238962 10.602543 6.042804 6.837491 37 H 4.420317 8.730397 11.362268 6.580466 7.292240 38 H 6.767612 10.808262 12.679064 7.986228 8.798264 39 H 7.118222 9.743065 9.745483 5.795163 7.449788 40 H 4.921007 7.362148 7.956820 3.617942 5.598904 41 H 6.556370 4.511176 2.589502 2.246676 3.767642 42 H 8.865999 4.503258 2.593943 5.987683 6.118061 43 H 7.358197 2.554325 4.507151 5.763672 5.444109 44 H 4.150890 2.309997 6.141866 3.358601 2.072825 45 H 3.490239 3.837733 6.765885 2.723384 2.041691 46 H 4.206336 4.649652 5.473409 2.616818 5.170674 47 H 3.463870 4.388759 6.571194 3.937272 5.953894 48 H 4.608624 3.471178 4.877800 3.353227 5.254244 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165242 11.245988 7.628085 0.000000 10 C 1.320725 1.357187 5.721049 9.932378 0.000000 11 C 2.201813 1.320710 5.656393 11.324933 2.084822 12 C 2.429451 3.599285 3.369594 10.038925 3.468086 13 C 3.296248 4.405662 2.967811 10.007296 4.286082 14 C 4.603636 5.889723 2.476340 10.045962 5.720844 15 C 5.732345 6.921323 3.169730 10.357140 6.773203 16 C 4.700304 6.420538 1.303961 8.888597 5.971327 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224954 7.352867 1.377458 6.859067 6.529215 19 C 8.230969 10.370658 6.482976 1.162281 9.083439 20 C 5.612496 7.850210 2.461056 5.390268 6.832285 21 C 6.527321 8.781620 3.730563 4.829838 7.703875 22 C 7.251723 9.502140 4.874920 3.508114 8.319194 23 C 7.175276 9.381413 5.086048 2.591315 8.147595 24 C 6.350475 8.512143 4.248104 3.509706 7.323571 25 C 5.516700 7.707585 2.867415 4.831874 6.624760 26 C 4.029911 4.367319 4.424533 11.343386 4.657596 27 C 4.405114 4.470033 5.182392 11.512813 4.780393 28 C 5.492098 5.049188 6.531703 12.827132 5.631171 29 C 6.183707 5.512573 7.205236 13.915916 6.307450 30 C 5.923188 5.425261 6.685441 13.785933 6.214370 31 C 4.914948 4.873026 5.359982 12.565627 5.439396 32 H 2.099875 2.149909 6.339070 9.630571 1.081780 33 H 3.230547 2.148194 6.152336 12.270763 3.145011 34 H 3.233820 5.008831 1.918666 8.161365 4.367760 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897177 9.108603 4.071667 5.633649 8.099626 38 H 8.084171 10.316596 5.833855 3.489413 9.120600 39 H 6.609863 8.654936 4.888184 3.492786 7.460702 40 H 5.103486 7.185829 2.519623 5.646646 6.187487 41 H 4.193203 4.530796 4.925955 10.705731 4.579131 42 H 7.131757 6.238976 8.278718 14.917986 7.133572 43 H 6.719500 6.099584 7.446000 14.697894 6.984765 44 H 3.257114 3.959038 4.083501 10.970537 4.115812 45 H 2.513534 4.184657 2.758894 9.213853 3.743957 46 H 5.629792 6.947287 2.986549 9.629670 6.653488 47 H 6.630693 7.912293 3.468101 10.536592 7.734308 48 H 6.079512 6.931697 4.176623 11.319171 6.977930 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787857 2.542525 1.564052 0.000000 15 C 5.880314 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670025 18 C 6.663251 4.379518 4.266002 3.667915 4.343600 19 C 10.363283 8.961952 8.923800 8.915193 9.256435 20 C 7.376894 5.359683 5.278815 4.930374 5.474301 21 C 8.370732 6.405236 6.525338 6.142854 6.763742 22 C 9.248894 7.484389 7.591483 7.340466 7.878830 23 C 9.245328 7.672719 7.624174 7.538420 7.927530 24 C 8.354854 6.826161 6.591798 6.594006 6.867147 25 C 7.378056 5.627196 5.336124 5.232287 5.557640 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662255 28 C 4.377258 4.721316 3.806760 4.767248 4.655935 29 C 4.688088 5.080356 4.350369 5.121803 5.095512 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562048 3.123348 3.615403 32 H 3.129562 4.454550 5.212136 6.624352 7.623700 33 H 1.081186 2.857922 3.577788 4.862019 5.900522 34 H 4.372482 2.655415 1.921994 2.478138 3.071389 35 H 4.906628 2.738084 2.167709 1.093643 2.154328 36 H 8.124347 5.740316 5.872067 4.948582 5.669580 37 H 8.617728 6.560506 6.818314 6.309484 7.041294 38 H 10.089359 8.347540 8.554456 8.272137 8.857636 39 H 8.600602 7.281837 6.932481 7.069979 7.209767 40 H 6.823168 5.136248 4.616778 4.606907 4.785975 41 H 3.998272 3.821014 2.723475 3.860205 3.814023 42 H 5.520428 6.128241 5.434207 6.172838 6.060028 43 H 5.011321 5.073068 4.697480 5.095206 5.350198 44 H 2.725016 1.091360 2.188058 2.814064 4.224291 45 H 3.301222 1.091477 2.176543 2.730499 4.173622 46 H 6.058070 4.217812 2.780722 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170872 1.092995 48 H 5.861859 4.237372 2.826370 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594548 2.534522 1.468902 4.227988 0.000000 21 C 4.719708 3.026444 2.501541 3.716229 1.402184 22 C 5.975470 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267769 1.429034 2.798955 24 C 5.540476 4.941879 3.762267 2.451756 2.423513 25 C 4.157279 3.762058 2.485033 3.717401 1.401554 26 C 3.860773 6.240981 5.751541 10.288322 6.759536 27 C 4.869349 7.232394 6.549336 10.522917 7.366379 28 C 6.123719 8.524806 7.901935 11.858099 8.746116 29 C 6.573577 8.983548 8.547984 12.907236 9.543142 30 C 5.868355 8.212474 7.959489 12.726232 9.090407 31 C 4.526733 6.850624 6.606919 11.485192 7.761883 32 H 6.755055 7.924991 7.037805 8.875320 7.129676 33 H 5.723047 7.621164 7.213009 11.279478 8.074449 34 H 2.433737 4.182069 3.166857 7.099150 3.777697 35 H 2.118687 4.260687 4.329978 9.798064 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738458 2.728261 4.581932 2.162283 38 H 6.863649 5.067401 4.646854 2.672975 3.406881 39 H 6.182703 5.881358 4.632011 2.674380 3.407104 40 H 3.777949 4.032565 2.684992 4.592126 2.151248 41 H 4.886708 7.129842 6.270817 9.758832 6.901158 42 H 7.638100 10.050519 9.624703 13.925182 10.613748 43 H 6.513482 8.772837 8.661212 13.620062 9.866844 44 H 3.380946 5.136991 5.004855 9.877487 6.125033 45 H 2.551098 3.918053 3.530351 8.123084 4.475497 46 H 2.764022 4.794090 4.184383 8.566082 5.079591 47 H 2.689798 4.480951 4.392633 9.427233 5.577710 48 H 3.434259 5.704084 5.399927 10.234566 6.522092 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033071 9.074303 9.028006 7.919010 6.708073 27 C 8.699067 9.606961 9.361167 8.138779 7.053637 28 C 10.081871 10.990142 10.720327 9.476302 8.415463 29 C 10.842406 11.850335 11.706960 10.517732 9.375582 30 C 10.324190 11.431943 11.451326 10.356727 9.125753 31 C 8.970240 10.101694 10.182172 9.139724 7.877107 32 H 7.909152 8.356766 8.081536 7.312743 6.805670 33 H 9.096065 10.058669 10.111661 9.203624 8.147055 34 H 5.108794 6.001960 5.846325 4.728033 3.535703 35 H 6.800748 8.070121 8.398167 7.541141 6.166370 36 H 2.928615 4.249017 5.271977 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873633 3.402708 38 H 2.147112 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251526 9.044770 8.667681 7.393276 6.409442 42 H 11.919859 12.916818 12.744678 11.534951 10.414679 43 H 11.054079 12.214045 12.316564 11.267972 10.004387 44 H 7.091773 8.249180 8.559230 7.780419 6.544215 45 H 5.418974 6.519020 6.815096 6.093769 4.902957 46 H 6.434921 7.421293 7.300119 6.144264 4.914782 47 H 6.773288 7.928651 8.083763 7.120460 5.809590 48 H 7.826720 8.928715 8.928236 7.816229 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629545 5.615740 6.440132 7.206147 7.217668 33 H 3.136271 3.644285 4.052984 4.054667 3.593212 34 H 3.193804 3.608971 4.993717 5.875509 5.632329 35 H 2.760741 4.038473 4.995554 5.051512 4.098467 36 H 7.294991 8.308511 9.595730 10.023719 9.207850 37 H 8.336900 9.143961 10.513548 11.160271 10.517650 38 H 10.053593 10.631713 12.017020 12.847760 12.383279 39 H 8.141673 8.176615 9.460144 10.594219 10.575112 40 H 5.886784 6.115939 7.455479 8.464819 8.307007 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922816 4.978564 4.044925 45 H 3.459632 4.486917 5.711448 6.133840 5.429305 46 H 3.321232 3.652120 4.734624 5.440582 5.223459 47 H 4.004869 4.723961 5.637168 5.958861 5.405155 48 H 2.663111 3.187370 3.925201 4.234865 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479183 0.000000 33 H 3.097827 4.160907 0.000000 34 H 4.431994 4.999027 4.948879 0.000000 35 H 2.827375 7.117696 4.776950 3.481404 0.000000 36 H 7.848139 8.728325 8.546221 5.224233 5.204020 37 H 9.140575 8.371159 9.278384 5.638619 6.814374 38 H 11.037117 9.115509 10.903084 7.026470 8.939478 39 H 9.435247 7.361187 9.473826 5.014765 8.079271 40 H 7.117529 6.436881 7.552865 2.747210 5.623711 41 H 3.368710 5.271340 4.201156 3.168949 4.519355 42 H 3.389584 7.988513 4.821687 6.929526 6.058659 43 H 2.135534 8.008335 4.105461 6.553392 4.570352 44 H 2.801733 5.152647 2.686785 3.638927 2.562768 45 H 4.102391 4.592402 3.791104 2.551833 3.022912 46 H 4.247165 7.396636 6.232326 2.647487 3.061983 47 H 4.426495 8.581564 6.823098 3.881604 2.514063 48 H 3.065148 7.872419 5.721166 3.743923 2.475463 36 37 38 39 40 36 H 0.000000 37 H 2.306554 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300541 4.958343 4.303946 0.000000 40 H 4.761952 4.299080 4.957621 2.473511 0.000000 41 H 8.206860 8.807351 10.091259 7.329119 5.426665 42 H 11.086757 12.243469 13.919500 11.570076 9.483819 43 H 9.718843 11.164176 13.134063 11.538732 9.227539 44 H 6.028012 7.105940 9.058812 8.293870 6.098483 45 H 4.823542 5.523785 7.339832 6.663885 4.587496 46 H 5.805568 6.870562 8.446501 6.371672 4.036136 47 H 5.371652 6.958664 8.857619 7.539997 5.153660 48 H 6.700750 8.106606 9.918247 8.081819 5.696863 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978336 4.523608 0.000000 45 H 4.562914 7.192734 6.079797 1.772980 0.000000 46 H 3.491008 6.396252 6.058948 4.762475 4.400700 47 H 4.892254 6.873380 5.985402 4.909552 4.820881 48 H 3.550001 5.132240 4.546222 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900708262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2788 395. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000000100 -0.000000279 2 9 0.000000178 0.000000532 0.000000315 3 9 0.000000290 0.000000997 0.000000195 4 8 0.000000106 0.000000231 -0.000000385 5 7 0.000000173 0.000000046 0.000000104 6 7 -0.000000028 0.000000067 0.000000865 7 7 -0.000000057 0.000000229 0.000000978 8 7 -0.000000367 -0.000000023 -0.000000228 9 7 -0.000000475 -0.000001223 -0.000000726 10 6 0.000000265 -0.000000343 0.000000497 11 6 0.000000027 0.000000140 0.000001008 12 6 0.000000034 -0.000000124 0.000000327 13 6 -0.000000119 0.000000558 -0.000000081 14 6 0.000000412 0.000000340 -0.000000207 15 6 0.000000017 0.000000276 -0.000000326 16 6 0.000000180 -0.000000267 -0.000000150 17 6 -0.000000031 -0.000000383 -0.000000395 18 6 -0.000000008 -0.000000597 -0.000000172 19 6 -0.000000180 -0.000001295 -0.000000355 20 6 -0.000000150 -0.000000532 -0.000000334 21 6 -0.000000223 -0.000000913 -0.000000721 22 6 -0.000000137 -0.000001013 -0.000000642 23 6 -0.000000472 -0.000000838 -0.000000588 24 6 -0.000000376 -0.000000708 -0.000000414 25 6 -0.000000336 -0.000000400 -0.000000302 26 6 0.000000273 0.000000386 0.000000127 27 6 0.000000174 0.000000644 0.000000087 28 6 0.000000031 0.000000843 0.000000511 29 6 0.000000488 0.000000983 0.000000265 30 6 0.000000294 0.000000907 0.000000269 31 6 0.000000076 0.000000623 0.000000431 32 1 0.000000039 -0.000000180 0.000000765 33 1 0.000000240 0.000000309 0.000000769 34 1 -0.000000169 -0.000000165 0.000000461 35 1 0.000000126 0.000000422 -0.000000037 36 1 -0.000000158 -0.000000551 -0.000000379 37 1 -0.000000269 -0.000000871 -0.000000387 38 1 -0.000000291 -0.000001222 -0.000000514 39 1 -0.000000246 -0.000000661 -0.000000474 40 1 -0.000000167 -0.000000366 -0.000000441 41 1 0.000000113 0.000000583 0.000000064 42 1 0.000000340 0.000001182 0.000000452 43 1 0.000000257 0.000001007 0.000000461 44 1 0.000000150 0.000000179 0.000000373 45 1 0.000000089 -0.000000074 0.000000374 46 1 0.000000012 0.000000400 -0.000000440 47 1 -0.000000024 0.000000339 -0.000000490 48 1 0.000000111 0.000000629 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000085 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 21 23 DE= -8.64D-12 DEPred=-3.83D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 1.09D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00299 0.00323 0.00402 0.00747 Eigenvalues --- 0.00948 0.01008 0.01307 0.01404 0.01631 Eigenvalues --- 0.01803 0.01884 0.02048 0.02076 0.02078 Eigenvalues --- 0.02139 0.02147 0.02174 0.02184 0.02186 Eigenvalues --- 0.02195 0.02210 0.02219 0.02220 0.02236 Eigenvalues --- 0.02244 0.02262 0.02266 0.02295 0.02413 Eigenvalues --- 0.02440 0.02499 0.03151 0.04557 0.04697 Eigenvalues --- 0.04819 0.05070 0.05442 0.05540 0.05577 Eigenvalues --- 0.05620 0.05890 0.06116 0.06628 0.07056 Eigenvalues --- 0.07440 0.08472 0.08684 0.09715 0.12686 Eigenvalues --- 0.15153 0.15327 0.15721 0.15860 0.15944 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16015 0.16039 0.16151 0.16818 0.18076 Eigenvalues --- 0.19056 0.19462 0.20545 0.21872 0.22143 Eigenvalues --- 0.22271 0.22926 0.23096 0.23386 0.23855 Eigenvalues --- 0.24148 0.24451 0.24639 0.24962 0.24990 Eigenvalues --- 0.25048 0.25184 0.25679 0.25874 0.26419 Eigenvalues --- 0.27409 0.27595 0.29367 0.29747 0.30824 Eigenvalues --- 0.32257 0.33550 0.34370 0.34466 0.34533 Eigenvalues --- 0.34576 0.34639 0.34747 0.34804 0.35330 Eigenvalues --- 0.35419 0.35454 0.35471 0.35486 0.35501 Eigenvalues --- 0.35663 0.35847 0.35967 0.36413 0.36508 Eigenvalues --- 0.39717 0.40485 0.41059 0.41793 0.42411 Eigenvalues --- 0.43023 0.43733 0.45473 0.45678 0.46736 Eigenvalues --- 0.46801 0.46913 0.47128 0.47587 0.47661 Eigenvalues --- 0.48045 0.48176 0.50190 0.51625 0.52396 Eigenvalues --- 0.52553 0.54108 0.54465 0.56447 0.59598 Eigenvalues --- 0.63165 0.68031 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.80821540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08844548D-03 Quartic linear search produced a step of -0.48334. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 0.00000 3.27940 R2 3.23797 0.00000 -0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 -0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 -0.00000 0.00000 -0.00000 2.72878 R10 2.49581 0.00000 -0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 -0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 -0.00000 0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 -0.00000 0.00000 -0.00000 2.19639 R16 2.04427 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1.85814 -0.00000 -0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 0.00000 2.10982 A5 2.25877 -0.00000 -0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 -0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 -0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 0.00000 2.01072 A10 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 -0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 -0.00000 0.00000 1.96612 A16 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 0.00000 1.85770 A18 1.92854 -0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 -0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 0.00000 1.91797 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 -0.00000 0.00000 -0.00000 1.90833 A25 1.91348 0.00000 -0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 -0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 -0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 -0.00000 0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A35 1.93059 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 0.00000 1.89691 A37 1.89552 0.00000 -0.00000 0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 0.00000 1.88995 A39 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0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 -0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D109 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 -0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.036447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974935 6.691586 2 9 0 -2.003627 10.810986 2.800686 3 9 0 2.378694 9.373297 -0.043533 4 8 0 1.081970 8.428590 4.470360 5 7 0 1.113418 11.198619 5.093702 6 7 0 2.112955 10.926790 5.956963 7 7 0 2.706312 12.604642 4.562064 8 7 0 -0.487936 7.381308 6.489930 9 7 0 3.762713 4.214032 11.975186 10 6 0 3.041594 11.794659 5.598148 11 6 0 1.484702 12.195800 4.270874 12 6 0 -0.111034 10.433429 5.112743 13 6 0 -0.055893 9.193765 4.179900 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360898 7.115035 3.454436 16 6 0 -1.473502 7.892411 5.806009 17 6 0 -2.183344 7.278051 8.048581 18 6 0 -0.863624 7.033492 7.768709 19 6 0 2.979413 4.694985 11.263832 20 6 0 0.123863 6.440384 8.680172 21 6 0 -0.114464 6.364959 10.059893 22 6 0 0.815831 5.791436 10.910035 23 6 0 2.015226 5.285468 10.389868 24 6 0 2.268800 5.362906 9.014384 25 6 0 1.328911 5.935766 8.172654 26 6 0 0.064173 9.648492 2.730735 27 6 0 1.180773 9.295846 1.972502 28 6 0 1.292595 9.728453 0.660368 29 6 0 0.325422 10.512478 0.051788 30 6 0 -0.793234 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848198 6.108797 33 1 0 0.841402 12.589015 3.495948 34 1 0 0.910510 7.991735 5.326743 35 1 0 -2.211839 8.971952 4.139191 36 1 0 -2.733395 7.070418 8.955204 37 1 0 -1.028009 6.773346 10.479558 38 1 0 0.624592 5.739875 11.976442 39 1 0 3.197497 4.971849 8.612777 40 1 0 1.520075 5.989934 7.106782 41 1 0 1.956583 8.684928 2.416851 42 1 0 0.447562 10.832061 -0.976953 43 1 0 -1.582525 11.482807 0.372537 44 1 0 -0.939809 11.085914 4.832634 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477074 6.499357 3.636594 47 1 0 -2.252733 6.509387 3.634592 48 1 0 -1.361417 7.422658 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437623 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188616 6.204023 3.084464 1.348401 7 N 7.623476 5.338837 5.635641 4.481775 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368713 9 N 9.343694 12.686288 13.152305 9.015059 10.156675 10 C 7.200604 5.852150 6.175030 4.054929 2.080286 11 C 6.592668 4.030832 5.232577 3.793925 1.345091 12 C 4.083416 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002384 5.875036 2.436860 3.842297 15 C 3.713131 3.807957 5.596435 2.953833 5.048275 16 C 1.735385 4.222686 7.158881 2.932896 4.257998 17 C 1.713459 6.328849 9.522845 4.978924 5.913612 18 C 2.540977 6.344313 8.776015 4.075627 5.330350 19 C 8.184336 11.569831 12.251693 7.980686 9.156948 20 C 3.980199 7.628678 9.475720 4.753256 6.040098 21 C 4.696307 8.719643 10.832597 6.077244 7.038111 22 C 6.070203 9.945188 11.629829 6.963822 7.947069 23 C 6.760149 10.211670 11.211526 6.766887 7.989242 24 C 6.292574 9.302969 9.906623 5.608487 7.124759 25 C 4.977725 7.983209 8.967965 4.470138 6.101148 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076509 1.342097 4.031135 4.674178 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065544 3.683143 3.682947 32 H 7.984183 6.927341 6.825301 4.780870 3.122297 33 H 6.780867 3.426217 5.023150 4.279777 2.135418 34 H 4.107566 4.777168 5.736214 0.976541 3.221736 35 H 2.841472 2.284073 6.223283 3.354712 4.114179 36 H 2.448495 7.238956 10.602545 6.042802 6.837485 37 H 4.420318 8.730374 11.362254 6.580448 7.292201 38 H 6.767613 10.808246 12.679055 7.986216 8.798235 39 H 7.118221 9.743080 9.745506 5.795181 7.449828 40 H 4.921005 7.362165 7.956845 3.617969 5.598951 41 H 6.556372 4.511176 2.589502 2.246677 3.767638 42 H 8.865999 4.503258 2.593942 5.987684 6.118053 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150876 2.310001 6.141866 3.358601 2.072824 45 H 3.490235 3.837739 6.765883 2.723382 2.041691 46 H 4.206341 4.649650 5.473415 2.616815 5.170676 47 H 3.463875 4.388759 6.571203 3.937270 5.953896 48 H 4.608626 3.471178 4.877810 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418965 0.000000 9 N 9.165251 11.246008 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932398 0.000000 11 C 2.201814 1.320710 5.656399 11.324945 2.084822 12 C 2.429452 3.599285 3.369591 10.038921 3.468086 13 C 3.296244 4.405668 2.967811 10.007296 4.286082 14 C 4.603636 5.889726 2.476340 10.045963 5.720845 15 C 5.732344 6.921330 3.169730 10.357142 6.773205 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012184 8.027274 2.305312 7.756419 7.328325 18 C 5.224960 7.352872 1.377458 6.859067 6.529224 19 C 8.230978 10.370677 6.482976 1.162281 9.083458 20 C 5.612503 7.850218 2.461056 5.390268 6.832296 21 C 6.527307 8.781602 3.730560 4.829838 7.703863 22 C 7.251711 9.502128 4.874918 3.508114 8.319185 23 C 7.175285 9.381429 5.086048 2.591316 8.147611 24 C 6.350505 8.512186 4.248106 3.509706 7.323613 25 C 5.516733 7.707627 2.867418 4.831874 6.624801 26 C 4.029900 4.367320 4.424534 11.343387 4.657588 27 C 4.405096 4.470037 5.182394 11.512817 4.780380 28 C 5.492077 5.049187 6.531706 12.827136 5.631152 29 C 6.183689 5.512565 7.205238 13.915919 6.307431 30 C 5.923175 5.425252 6.685441 13.785935 6.214355 31 C 4.914939 4.873020 5.359981 12.565628 5.439386 32 H 2.099875 2.149909 6.339082 9.630597 1.081780 33 H 3.230547 2.148194 6.152339 12.270773 3.145010 34 H 3.233821 5.008847 1.918665 8.161366 4.367769 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.881000 8.917271 3.349076 7.712240 8.181611 37 H 6.897146 9.108562 4.071661 5.633649 8.099593 38 H 8.084147 10.316568 5.833852 3.489413 9.120577 39 H 6.609909 8.655002 4.888188 3.492785 7.460765 40 H 5.103542 7.185896 2.519630 5.646646 6.187554 41 H 4.193183 4.530805 4.925959 10.705736 4.579119 42 H 7.131738 6.238966 8.278719 14.917990 7.133551 43 H 6.719489 6.099572 7.446000 14.697895 6.984750 44 H 3.257116 3.959033 4.083494 10.970530 4.115811 45 H 2.513539 4.184656 2.758890 9.213845 3.743960 46 H 5.629789 6.947298 2.986551 9.629674 6.653491 47 H 6.630693 7.912299 3.468099 10.536591 7.734310 48 H 6.079508 6.931705 4.176623 11.319174 6.977930 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542525 1.564051 0.000000 15 C 5.880322 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663250 4.379511 4.266000 3.667915 4.343603 19 C 10.363293 8.961947 8.923800 8.915193 9.256437 20 C 7.376896 5.359676 5.278813 4.930374 5.474303 21 C 8.370709 6.405213 6.525327 6.142850 6.763747 22 C 9.248877 7.484368 7.591473 7.340463 7.878834 23 C 9.245336 7.672713 7.624174 7.538420 7.927531 24 C 8.354887 6.826171 6.591807 6.594009 6.867145 25 C 7.378089 5.627208 5.336134 5.232290 5.557637 26 C 3.298289 2.514117 1.523572 2.534599 2.995492 27 C 3.712765 3.581058 2.532266 3.619931 3.662261 28 C 4.377267 4.721315 3.806760 4.767250 4.655941 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392171 3.848247 4.420256 4.636864 31 C 3.670337 3.108360 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212134 6.624354 7.623701 33 H 1.081186 2.857921 3.577799 4.862022 5.900534 34 H 4.372496 2.655413 1.921994 2.478137 3.071389 35 H 4.906624 2.738084 2.167709 1.093643 2.154328 36 H 8.124335 5.740307 5.872065 4.948582 5.669584 37 H 8.617684 6.560469 6.818294 6.309477 7.041301 38 H 10.089327 8.347512 8.554442 8.272133 8.857642 39 H 8.600654 7.281859 6.932497 7.069984 7.209764 40 H 6.823225 5.136278 4.616800 4.606914 4.785968 41 H 3.998287 3.821011 2.723475 3.860208 3.814029 42 H 5.520429 6.128241 5.434207 6.172840 6.060034 43 H 5.011315 5.073069 4.697481 5.095206 5.350200 44 H 2.725009 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058081 4.217811 2.780721 2.167664 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549338 10.522920 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726234 9.090406 31 C 4.526732 6.850620 6.606918 11.485193 7.761881 32 H 6.755063 7.925000 7.037817 8.875345 7.129692 33 H 5.723045 7.621148 7.213004 11.279487 8.074447 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118687 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646854 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777953 4.032560 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620063 9.866842 44 H 3.380939 5.136976 5.004844 9.877479 6.125022 45 H 2.551098 3.918044 3.530343 8.123075 4.475488 46 H 2.764024 4.794096 4.184387 8.566086 5.079595 47 H 2.689797 4.480956 4.392634 9.427233 5.577710 48 H 3.434259 5.704087 5.399929 10.234569 6.522095 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074295 9.028007 7.919020 6.708084 27 C 8.699059 9.606955 9.361170 8.138791 7.053650 28 C 10.081864 10.990136 10.720330 9.476315 8.415476 29 C 10.842397 11.850328 11.706962 10.517744 9.375594 30 C 10.324179 11.431934 11.451326 10.356736 9.125763 31 C 8.970229 10.101685 10.182172 9.139733 7.877116 32 H 7.909145 8.356763 8.081559 7.312792 6.805717 33 H 9.096039 10.058649 10.111666 9.203654 8.147084 34 H 5.108784 6.001952 5.846325 4.728043 3.535715 35 H 6.800743 8.070118 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044766 8.667685 7.393291 6.409457 42 H 11.919850 12.916811 12.744680 11.534963 10.414691 43 H 11.054068 12.214036 12.316563 11.267981 10.004396 44 H 7.091745 8.249156 8.559221 7.780426 6.544223 45 H 5.418947 6.518996 6.815087 6.093776 4.902966 46 H 6.434930 7.421301 7.300123 6.144263 4.914780 47 H 6.773297 7.928658 8.083762 7.120453 5.809581 48 H 7.826724 8.928719 8.928238 7.816229 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629534 5.615722 6.440108 7.206123 7.217649 33 H 3.136289 3.644313 4.053012 4.054686 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294989 8.308512 9.595730 10.023719 9.207847 37 H 8.336881 9.143945 10.513532 11.160254 10.517630 38 H 10.053579 10.631702 12.017009 12.847747 12.383265 39 H 8.141691 8.176636 9.460166 10.594240 10.575130 40 H 5.886806 6.115964 7.455503 8.464841 8.307027 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734629 5.440585 5.223461 47 H 4.004872 4.723967 5.637176 5.958868 5.405160 48 H 2.663115 3.187378 3.925210 4.234872 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479171 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999035 4.948896 0.000000 35 H 2.827373 7.117696 4.776943 3.481403 0.000000 36 H 7.848136 8.728334 8.546201 5.224231 5.204021 37 H 9.140555 8.371131 9.278336 5.638602 6.814366 38 H 11.037102 9.115490 10.903050 7.026458 8.939472 39 H 9.435264 7.361259 9.473876 5.014782 8.079277 40 H 7.117548 6.436952 7.552919 2.747237 5.623718 41 H 3.368710 5.271322 4.201187 3.168952 4.519356 42 H 3.389584 7.988485 4.821705 6.929528 6.058659 43 H 2.135534 8.008317 4.105461 6.553393 4.570350 44 H 2.801736 5.152647 2.686774 3.638924 2.562763 45 H 4.102394 4.592406 3.791099 2.551829 3.022916 46 H 4.247164 7.396637 6.232343 2.647487 3.061983 47 H 4.426497 8.581566 6.823106 3.881603 2.514065 48 H 3.065150 7.872417 5.721181 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807337 10.091249 7.329142 5.426692 42 H 11.086757 12.243452 13.919487 11.570097 9.483841 43 H 9.718839 11.164156 13.134048 11.538749 9.227558 44 H 6.027996 7.105897 9.058779 8.293887 6.098507 45 H 4.823533 5.523743 7.339800 6.663903 4.587523 46 H 5.805576 6.870572 8.446511 6.371668 4.036127 47 H 5.371657 6.958677 8.857630 7.539984 5.153641 48 H 6.700753 8.106610 9.918252 8.081818 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978338 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396256 6.058948 4.762472 4.400699 47 H 4.892261 6.873387 5.985406 4.909549 4.820882 48 H 3.550010 5.132247 4.546225 4.414335 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898944707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2009 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000189 -0.000000254 2 9 0.000000188 0.000000528 0.000000342 3 9 0.000000305 0.000000954 0.000000213 4 8 0.000000149 0.000000116 -0.000000037 5 7 0.000000119 -0.000000012 0.000000457 6 7 -0.000000002 -0.000000012 0.000000530 7 7 0.000000273 0.000000127 0.000000952 8 7 -0.000000236 -0.000000162 -0.000000385 9 7 -0.000000473 -0.000001244 -0.000000706 10 6 0.000000088 -0.000000089 0.000000718 11 6 0.000000053 0.000000086 0.000000795 12 6 -0.000000028 0.000000056 0.000000320 13 6 -0.000000072 0.000000316 0.000000022 14 6 0.000000102 0.000000256 -0.000000134 15 6 0.000000059 0.000000413 -0.000000333 16 6 0.000000282 -0.000000062 -0.000000067 17 6 -0.000000175 -0.000000402 -0.000000282 18 6 -0.000000103 -0.000000344 -0.000000376 19 6 -0.000000217 -0.000001213 -0.000000448 20 6 -0.000000171 -0.000000610 -0.000000372 21 6 -0.000000291 -0.000000872 -0.000000470 22 6 -0.000000325 -0.000001018 -0.000000512 23 6 -0.000000324 -0.000000936 -0.000000575 24 6 -0.000000250 -0.000000688 -0.000000484 25 6 -0.000000221 -0.000000449 -0.000000428 26 6 0.000000094 0.000000518 0.000000221 27 6 0.000000174 0.000000601 0.000000187 28 6 0.000000193 0.000000867 0.000000341 29 6 0.000000295 0.000001020 0.000000330 30 6 0.000000287 0.000000872 0.000000375 31 6 0.000000215 0.000000640 0.000000341 32 1 0.000000045 -0.000000198 0.000000760 33 1 0.000000178 0.000000353 0.000000697 34 1 -0.000000014 -0.000000024 0.000000007 35 1 0.000000055 0.000000342 -0.000000027 36 1 -0.000000194 -0.000000559 -0.000000398 37 1 -0.000000276 -0.000000909 -0.000000380 38 1 -0.000000351 -0.000001223 -0.000000490 39 1 -0.000000222 -0.000000644 -0.000000521 40 1 -0.000000136 -0.000000320 -0.000000425 41 1 0.000000151 0.000000523 0.000000087 42 1 0.000000346 0.000001178 0.000000437 43 1 0.000000298 0.000000983 0.000000469 44 1 0.000000074 0.000000203 0.000000417 45 1 0.000000057 -0.000000165 0.000000263 46 1 0.000000021 0.000000370 -0.000000409 47 1 0.000000020 0.000000400 -0.000000486 48 1 0.000000113 0.000000621 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000037 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 21 24 DE= -4.46D-11 DEPred=-1.04D-11 R= 4.30D+00 Trust test= 4.30D+00 RLast= 6.82D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00205 0.00318 0.00324 0.00407 0.00739 Eigenvalues --- 0.00937 0.01016 0.01287 0.01406 0.01632 Eigenvalues --- 0.01803 0.01883 0.02047 0.02076 0.02078 Eigenvalues --- 0.02139 0.02145 0.02171 0.02183 0.02187 Eigenvalues --- 0.02195 0.02211 0.02218 0.02221 0.02236 Eigenvalues --- 0.02244 0.02262 0.02266 0.02295 0.02408 Eigenvalues --- 0.02439 0.02499 0.03141 0.04560 0.04691 Eigenvalues --- 0.04807 0.05046 0.05390 0.05539 0.05607 Eigenvalues --- 0.05633 0.05847 0.06108 0.06638 0.07094 Eigenvalues --- 0.07370 0.08470 0.08720 0.09708 0.12692 Eigenvalues --- 0.15081 0.15313 0.15689 0.15856 0.15944 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16015 0.16041 0.16133 0.16769 0.17977 Eigenvalues --- 0.19066 0.19502 0.20642 0.21744 0.22123 Eigenvalues --- 0.22244 0.22924 0.23112 0.23377 0.23872 Eigenvalues --- 0.24148 0.24467 0.24638 0.24950 0.24992 Eigenvalues --- 0.25030 0.25182 0.25678 0.25821 0.26434 Eigenvalues --- 0.27410 0.27622 0.29380 0.29753 0.30862 Eigenvalues --- 0.32310 0.33468 0.34400 0.34465 0.34538 Eigenvalues --- 0.34581 0.34660 0.34753 0.34802 0.35329 Eigenvalues --- 0.35419 0.35453 0.35467 0.35486 0.35499 Eigenvalues --- 0.35663 0.35846 0.35966 0.36456 0.36486 Eigenvalues --- 0.39673 0.40483 0.41055 0.41806 0.42411 Eigenvalues --- 0.43033 0.43758 0.45488 0.45697 0.46718 Eigenvalues --- 0.46779 0.46909 0.47127 0.47538 0.47654 Eigenvalues --- 0.48052 0.48182 0.49764 0.51614 0.52349 Eigenvalues --- 0.52619 0.54069 0.54411 0.56416 0.59593 Eigenvalues --- 0.63404 0.68052 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.54847256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04768922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26394 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 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0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.234649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373281 -0.043541 4 8 0 1.081967 8.428592 4.470360 5 7 0 1.113425 11.198616 5.093702 6 7 0 2.112948 10.926794 5.956981 7 7 0 2.706339 12.604617 4.562062 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762719 4.214041 11.975185 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484729 12.195780 4.270862 12 6 0 -0.111032 10.433435 5.112740 13 6 0 -0.055895 9.193769 4.179900 14 6 0 -1.351454 8.339806 4.376193 15 6 0 -1.360907 7.115043 3.454438 16 6 0 -1.473502 7.892417 5.806011 17 6 0 -2.183347 7.278046 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979418 4.694993 11.263832 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114480 6.364925 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285474 10.389868 24 6 0 2.268820 5.362948 9.014389 25 6 0 1.328928 5.935805 8.172660 26 6 0 0.064169 9.648493 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728443 0.660363 29 6 0 0.325413 10.512471 0.051784 30 6 0 -0.793239 10.871529 0.796050 31 6 0 -0.902962 10.438553 2.106961 32 1 0 3.993758 11.848191 6.108827 33 1 0 0.841444 12.588986 3.495919 34 1 0 0.910508 7.991738 5.326743 35 1 0 -2.211841 8.971961 4.139196 36 1 0 -2.733398 7.070411 8.955202 37 1 0 -1.028040 6.773281 10.479552 38 1 0 0.624564 5.739814 11.976433 39 1 0 3.197530 4.971921 8.612785 40 1 0 1.520105 5.990002 7.106791 41 1 0 1.956574 8.684919 2.416845 42 1 0 0.447551 10.832051 -0.976958 43 1 0 -1.582529 11.482808 0.372537 44 1 0 -0.939802 11.085924 4.832628 45 1 0 -0.256301 10.108691 6.144612 46 1 0 -0.477085 6.499361 3.636594 47 1 0 -2.252744 6.509397 3.634596 48 1 0 -1.361427 7.422665 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240816 4.790533 0.000000 5 N 5.437631 3.888980 5.596783 2.839467 0.000000 6 N 5.918182 5.188619 6.204053 3.084473 1.348400 7 N 7.623485 5.338848 5.635644 4.481760 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368707 9 N 9.343694 12.686287 13.152304 9.015058 10.156666 10 C 7.200604 5.852158 6.175058 4.054928 2.080287 11 C 6.592682 4.030840 5.232564 3.793906 1.345090 12 C 4.083426 3.011651 5.823215 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401639 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713124 3.807955 5.596429 2.953835 5.048274 16 C 1.735385 4.222686 7.158878 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344314 8.776013 4.075628 5.330350 19 C 8.184337 11.569830 12.251692 7.980686 9.156940 20 C 3.980199 7.628678 9.475719 4.753257 6.040095 21 C 4.696307 8.719654 10.832606 6.077256 7.038134 22 C 6.070202 9.945197 11.629838 6.963832 7.947087 23 C 6.760150 10.211670 11.211525 6.766886 7.989235 24 C 6.292576 9.302959 9.906611 5.608475 7.124727 25 C 4.977726 7.983197 8.967953 4.470123 6.101114 26 C 5.258972 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645977 3.656091 28 C 7.587221 4.076509 1.342097 4.031135 4.674185 29 C 7.832238 3.615248 2.350053 4.943555 5.149048 30 C 6.917967 2.342494 3.607040 4.794256 4.712979 31 C 5.597733 1.353304 4.065544 3.683143 3.682952 32 H 7.984180 6.927349 6.825342 4.780873 3.122297 33 H 6.780888 3.426226 5.023110 4.279750 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841472 2.284074 6.223282 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837493 37 H 4.420317 8.730396 11.362272 6.580469 7.292245 38 H 6.767612 10.808262 12.679069 7.986231 8.798266 39 H 7.118223 9.743061 9.745484 5.795159 7.449776 40 H 4.921008 7.362143 7.956820 3.617936 5.598891 41 H 6.556371 4.511176 2.589502 2.246678 3.767642 42 H 8.865998 4.503258 2.593943 5.987685 6.118061 43 H 7.358195 2.554326 4.507151 5.763673 5.444110 44 H 4.150893 2.309996 6.141865 3.358601 2.072825 45 H 3.490243 3.837733 6.765885 2.723383 2.041690 46 H 4.206334 4.649649 5.473410 2.616820 5.170675 47 H 3.463864 4.388757 6.571197 3.937272 5.953895 48 H 4.608620 3.471175 4.877803 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165237 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324928 2.084822 12 C 2.429451 3.599286 3.369592 10.038922 3.468086 13 C 3.296251 4.405663 2.967811 10.007296 4.286085 14 C 4.603637 5.889723 2.476341 10.045964 5.720845 15 C 5.732350 6.921326 3.169733 10.357146 6.773208 16 C 4.700305 6.420538 1.303961 8.888598 5.971328 17 C 6.012179 8.027278 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230964 10.370653 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527322 8.781621 3.730564 4.829838 7.703876 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175272 9.381407 5.086048 2.591316 8.147589 24 C 6.350466 8.512133 4.248104 3.509706 7.323561 25 C 5.516691 7.707576 2.867415 4.831874 6.624750 26 C 4.029916 4.367322 4.424533 11.343387 4.657601 27 C 4.405120 4.470037 5.182393 11.512816 4.780400 28 C 5.492104 5.049192 6.531704 12.827135 5.631177 29 C 6.183712 5.512576 7.205236 13.915918 6.307456 30 C 5.923191 5.425264 6.685440 13.785934 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339069 9.630565 1.081780 33 H 3.230546 2.148194 6.152333 12.270758 3.145011 34 H 3.233823 5.008832 1.918665 8.161366 4.367763 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917278 3.349076 7.712243 8.181608 37 H 6.897182 9.108608 4.071668 5.633649 8.099631 38 H 8.084173 10.316598 5.833855 3.489413 9.120602 39 H 6.609850 8.654922 4.888184 3.492786 7.460688 40 H 5.103474 7.185815 2.519623 5.646646 6.187474 41 H 4.193210 4.530799 4.925957 10.705735 4.579138 42 H 7.131762 6.238979 8.278718 14.917989 7.133578 43 H 6.719502 6.099587 7.445999 14.697894 6.984769 44 H 3.257112 3.959038 4.083499 10.970534 4.115810 45 H 2.513531 4.184656 2.758891 9.213848 3.743955 46 H 5.629798 6.947290 2.986554 9.629679 6.653494 47 H 6.630696 7.912295 3.468103 10.536597 7.734311 48 H 6.079517 6.931701 4.176626 11.319178 6.977936 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880313 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912265 4.670024 18 C 6.663250 4.379517 4.266002 3.667915 4.343602 19 C 10.363278 8.961949 8.923800 8.915194 9.256441 20 C 7.376891 5.359681 5.278815 4.930375 5.474304 21 C 8.370733 6.405237 6.525340 6.142855 6.763744 22 C 9.248894 7.484388 7.591484 7.340467 7.878832 23 C 9.245323 7.672716 7.624174 7.538421 7.927535 24 C 8.354845 6.826155 6.591796 6.594007 6.867154 25 C 7.378047 5.627190 5.336122 5.232287 5.557646 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121803 5.095512 30 C 4.360860 4.392169 3.848246 4.420254 4.636860 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454550 5.212140 6.624354 7.623707 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655414 1.921994 2.478138 3.071391 35 H 4.906626 2.738082 2.167709 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818317 6.309484 7.041294 38 H 10.089361 8.347542 8.554459 8.272138 8.857638 39 H 8.600589 7.281829 6.932478 7.069980 7.209775 40 H 6.823154 5.136238 4.616773 4.606908 4.785983 41 H 3.998270 3.821014 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172837 6.060028 43 H 5.011321 5.073067 4.697480 5.095205 5.350196 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217812 2.780722 2.167664 1.092422 47 H 6.834361 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522920 7.366380 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543143 30 C 5.868354 8.212474 7.959488 12.726233 9.090407 31 C 4.526732 6.850623 6.606918 11.485192 7.761882 32 H 6.755056 7.924991 7.037803 8.875313 7.129673 33 H 5.723047 7.621166 7.213008 11.279474 8.074446 34 H 2.433735 4.182068 3.166857 7.099151 3.777697 35 H 2.118687 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638100 10.050518 9.624703 13.925185 10.613749 43 H 6.513481 8.772836 8.661211 13.620062 9.866843 44 H 3.380946 5.136992 5.004854 9.877483 6.125031 45 H 2.551098 3.918055 3.530350 8.123079 4.475494 46 H 2.764023 4.794091 4.184386 8.566091 5.079597 47 H 2.689797 4.480948 4.392633 9.427239 5.577712 48 H 3.434259 5.704083 5.399928 10.234573 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028007 7.919009 6.708071 27 C 8.699070 9.606964 9.361169 8.138780 7.053637 28 C 10.081874 10.990145 10.720329 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517732 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970240 10.101694 10.182172 9.139722 7.877104 32 H 7.909153 8.356765 8.081530 7.312733 6.805661 33 H 9.096066 10.058669 10.111656 9.203615 8.147046 34 H 5.108796 6.001961 5.846325 4.728032 3.535701 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044775 8.667685 7.393278 6.409443 42 H 11.919861 12.916820 12.744680 11.534952 10.414680 43 H 11.054079 12.214045 12.316563 11.267971 10.004386 44 H 7.091773 8.249179 8.559226 7.780413 6.544209 45 H 5.418975 6.519019 6.815092 6.093761 4.902948 46 H 6.434926 7.421299 7.300127 6.144274 4.914791 47 H 6.773288 7.928652 8.083767 7.120467 5.809596 48 H 7.826722 8.928719 8.928242 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615749 6.440142 7.206155 7.217674 33 H 3.136267 3.644278 4.052976 4.054661 3.593208 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051511 4.098466 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336903 9.143965 10.513551 11.160274 10.517651 38 H 10.053595 10.631717 12.017024 12.847762 12.383281 39 H 8.141671 8.176615 9.460145 10.594219 10.575111 40 H 5.886781 6.115938 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922815 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321230 3.652120 4.734624 5.440581 5.223457 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999031 4.948876 0.000000 35 H 2.827373 7.117696 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546223 5.224233 5.204020 37 H 9.140577 8.371164 9.278390 5.638621 6.814374 38 H 11.037118 9.115510 10.903087 7.026472 8.939477 39 H 9.435245 7.361173 9.473813 5.014762 8.079271 40 H 7.117525 6.436868 7.552852 2.747204 5.623711 41 H 3.368710 5.271350 4.201149 3.168952 4.519355 42 H 3.389584 7.988521 4.821681 6.929527 6.058658 43 H 2.135534 8.008339 4.105459 6.553392 4.570351 44 H 2.801733 5.152645 2.686787 3.638926 2.562766 45 H 4.102390 4.592400 3.791105 2.551831 3.022911 46 H 4.247162 7.396645 6.232323 2.647491 3.061983 47 H 4.426494 8.581569 6.823096 3.881605 2.514063 48 H 3.065146 7.872427 5.721163 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807356 10.091264 7.329120 5.426664 42 H 11.086756 12.243472 13.919503 11.570077 9.483819 43 H 9.718841 11.164177 13.134064 11.538730 9.227537 44 H 6.028013 7.105943 9.058813 8.293862 6.098474 45 H 4.823543 5.523789 7.339833 6.663875 4.587484 46 H 5.805569 6.870564 8.446506 6.371683 4.036147 47 H 5.371649 6.958661 8.857619 7.540006 5.153669 48 H 6.700748 8.106606 9.918250 8.081828 5.696871 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978335 4.523607 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396251 6.058945 4.762475 4.400701 47 H 4.892257 6.873381 5.985401 4.909551 4.820880 48 H 3.550006 5.132240 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900530809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3286 1978. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000158 -0.000000120 2 9 0.000000131 0.000000575 0.000000281 3 9 0.000000238 0.000000997 0.000000248 4 8 0.000000152 0.000000237 -0.000000370 5 7 0.000000036 0.000000035 0.000000295 6 7 0.000000118 -0.000000170 0.000000856 7 7 -0.000000102 0.000000091 0.000000904 8 7 -0.000000121 -0.000000076 -0.000000276 9 7 -0.000000466 -0.000001234 -0.000000694 10 6 0.000000141 -0.000000131 0.000000479 11 6 0.000000226 0.000000330 0.000000851 12 6 0.000000145 0.000000003 0.000000273 13 6 0.000000045 0.000000409 0.000000154 14 6 0.000000155 0.000000102 -0.000000163 15 6 -0.000000026 0.000000377 -0.000000296 16 6 -0.000000033 -0.000000100 -0.000000264 17 6 -0.000000081 -0.000000316 -0.000000505 18 6 -0.000000179 -0.000000598 0.000000007 19 6 -0.000000046 -0.000001349 -0.000000336 20 6 -0.000000205 -0.000000531 -0.000000411 21 6 -0.000000283 -0.000000829 -0.000000628 22 6 -0.000000413 -0.000000927 -0.000000483 23 6 -0.000000456 -0.000000863 -0.000000541 24 6 -0.000000315 -0.000000662 -0.000000756 25 6 -0.000000223 -0.000000487 -0.000000370 26 6 0.000000299 0.000000447 0.000000171 27 6 0.000000230 0.000000603 0.000000132 28 6 0.000000153 0.000000876 0.000000285 29 6 0.000000402 0.000000980 0.000000364 30 6 0.000000279 0.000000894 0.000000359 31 6 0.000000064 0.000000697 0.000000211 32 1 0.000000039 -0.000000222 0.000000781 33 1 0.000000223 0.000000327 0.000000815 34 1 -0.000000142 -0.000000088 0.000000286 35 1 0.000000106 0.000000365 -0.000000011 36 1 -0.000000153 -0.000000576 -0.000000405 37 1 -0.000000234 -0.000000881 -0.000000359 38 1 -0.000000322 -0.000001204 -0.000000452 39 1 -0.000000188 -0.000000704 -0.000000501 40 1 -0.000000129 -0.000000391 -0.000000409 41 1 0.000000115 0.000000546 0.000000123 42 1 0.000000350 0.000001179 0.000000453 43 1 0.000000278 0.000000992 0.000000465 44 1 0.000000098 0.000000132 0.000000416 45 1 0.000000004 -0.000000078 0.000000339 46 1 0.000000063 0.000000376 -0.000000413 47 1 0.000000036 0.000000389 -0.000000503 48 1 0.000000116 0.000000616 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001349 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000071 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 21 25 DE= 3.18D-12 DEPred=-1.23D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 8.08D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00299 0.00327 0.00405 0.00751 Eigenvalues --- 0.00953 0.01005 0.01295 0.01382 0.01631 Eigenvalues --- 0.01803 0.01885 0.02048 0.02076 0.02078 Eigenvalues --- 0.02139 0.02148 0.02172 0.02184 0.02187 Eigenvalues --- 0.02195 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02243 0.02262 0.02266 0.02299 0.02411 Eigenvalues --- 0.02437 0.02499 0.03143 0.04575 0.04694 Eigenvalues --- 0.04839 0.05036 0.05398 0.05539 0.05577 Eigenvalues --- 0.05614 0.05923 0.06110 0.06642 0.07055 Eigenvalues --- 0.07412 0.08470 0.08716 0.09716 0.12687 Eigenvalues --- 0.15086 0.15299 0.15741 0.15861 0.15945 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16015 0.16043 0.16123 0.16749 0.18155 Eigenvalues --- 0.19052 0.19461 0.20433 0.21794 0.22120 Eigenvalues --- 0.22283 0.22920 0.23092 0.23384 0.23858 Eigenvalues --- 0.24136 0.24477 0.24636 0.24930 0.24990 Eigenvalues --- 0.25029 0.25178 0.25703 0.25819 0.26431 Eigenvalues --- 0.27372 0.27621 0.29391 0.29774 0.30836 Eigenvalues --- 0.32381 0.33437 0.34419 0.34458 0.34539 Eigenvalues --- 0.34574 0.34681 0.34749 0.34794 0.35329 Eigenvalues --- 0.35419 0.35454 0.35470 0.35487 0.35497 Eigenvalues --- 0.35664 0.35847 0.35968 0.36461 0.36580 Eigenvalues --- 0.39732 0.40502 0.41159 0.41878 0.42407 Eigenvalues --- 0.43008 0.43977 0.45477 0.45621 0.46695 Eigenvalues --- 0.46806 0.46918 0.47197 0.47505 0.47652 Eigenvalues --- 0.48049 0.48182 0.49462 0.51663 0.52492 Eigenvalues --- 0.52649 0.54189 0.54385 0.56451 0.59554 Eigenvalues --- 0.63403 0.68113 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.27123671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05745365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000031 0.000004 NO Predicted change in Energy=-2.143369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963635 7.974939 6.691586 2 9 0 -2.003626 10.810983 2.800687 3 9 0 2.378698 9.373304 -0.043532 4 8 0 1.081971 8.428585 4.470357 5 7 0 1.113416 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956957 7 7 0 2.706301 12.604652 4.562067 8 7 0 -0.487936 7.381303 6.489928 9 7 0 3.762710 4.214028 11.975189 10 6 0 3.041590 11.794665 5.598146 11 6 0 1.484692 12.195805 4.270878 12 6 0 -0.111033 10.433423 5.112744 13 6 0 -0.055892 9.193761 4.179899 14 6 0 -1.351449 8.339795 4.376187 15 6 0 -1.360897 7.115032 3.454433 16 6 0 -1.473500 7.892407 5.806006 17 6 0 -2.183341 7.278057 8.048582 18 6 0 -0.863623 7.033492 7.768708 19 6 0 2.979411 4.694982 11.263834 20 6 0 0.123864 6.440384 8.680172 21 6 0 -0.114459 6.364971 10.059894 22 6 0 0.815835 5.791448 10.910038 23 6 0 2.015225 5.285466 10.389869 24 6 0 2.268794 5.362892 9.014383 25 6 0 1.328906 5.935753 8.172653 26 6 0 0.064174 9.648491 2.730734 27 6 0 1.180775 9.295848 1.972501 28 6 0 1.292598 9.728457 0.660369 29 6 0 0.325424 10.512483 0.051790 30 6 0 -0.793233 10.871533 0.796053 31 6 0 -0.902958 10.438551 2.106962 32 1 0 3.993757 11.848207 6.108792 33 1 0 0.841388 12.589020 3.495955 34 1 0 0.910511 7.991730 5.326740 35 1 0 -2.211838 8.971948 4.139189 36 1 0 -2.733391 7.070429 8.955206 37 1 0 -1.027999 6.773368 10.479560 38 1 0 0.624601 5.739896 11.976445 39 1 0 3.197486 4.971824 8.612776 40 1 0 1.520066 5.989912 7.106780 41 1 0 1.956585 8.684929 2.416850 42 1 0 0.447565 10.832068 -0.976950 43 1 0 -1.582523 11.482809 0.372540 44 1 0 -0.939811 11.085906 4.832638 45 1 0 -0.256295 10.108675 6.144616 46 1 0 -0.477074 6.499352 3.636591 47 1 0 -2.252734 6.509384 3.634588 48 1 0 -1.361416 7.422655 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637518 4.240817 4.790532 0.000000 5 N 5.437617 3.888975 5.596773 2.839475 0.000000 6 N 5.918182 5.188613 6.204016 3.084466 1.348401 7 N 7.623468 5.338831 5.635643 4.481784 2.190172 8 N 2.553851 5.260278 7.407548 2.764068 4.368714 9 N 9.343694 12.686289 13.152310 9.015062 10.156678 10 C 7.200600 5.852145 6.175026 4.054936 2.080286 11 C 6.592659 4.030826 5.232581 3.793932 1.345090 12 C 4.083408 3.011655 5.823212 2.419771 1.444008 13 C 4.031013 2.882933 4.878200 1.401639 2.494346 14 C 2.844878 3.002384 5.875037 2.436860 3.842297 15 C 3.713134 3.807958 5.596439 2.953834 5.048276 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328844 9.522845 4.978923 5.913605 18 C 2.540977 6.344311 8.776017 4.075627 5.330348 19 C 8.184337 11.569831 12.251698 7.980689 9.156951 20 C 3.980199 7.628676 9.475722 4.753257 6.040097 21 C 4.696307 8.719637 10.832596 6.077242 7.038103 22 C 6.070203 9.945183 11.629829 6.963821 7.947063 23 C 6.760149 10.211669 11.211530 6.766889 7.989244 24 C 6.292574 9.302972 9.906630 5.608493 7.124769 25 C 4.977725 7.983211 8.967973 4.470144 6.101158 26 C 5.258968 2.373200 3.623438 2.355922 3.014533 27 C 6.417997 3.622422 2.346361 2.645977 3.656085 28 C 7.587221 4.076509 1.342097 4.031134 4.674175 29 C 7.832236 3.615248 2.350053 4.943555 5.149037 30 C 6.917963 2.342494 3.607040 4.794257 4.712969 31 C 5.597727 1.353304 4.065543 3.683143 3.682944 32 H 7.984181 6.927337 6.825295 4.780876 3.122297 33 H 6.780855 3.426211 5.023159 4.279785 2.135418 34 H 4.107565 4.777168 5.736214 0.976541 3.221739 35 H 2.841470 2.284073 6.223284 3.354712 4.114178 36 H 2.448495 7.238951 10.602546 6.042801 6.837476 37 H 4.420318 8.730365 11.362250 6.580443 7.292185 38 H 6.767613 10.808239 12.679052 7.986213 8.798224 39 H 7.118221 9.743086 9.745517 5.795190 7.449845 40 H 4.921005 7.362172 7.956856 3.617980 5.598970 41 H 6.556372 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118049 43 H 7.358190 2.554325 4.507151 5.763673 5.444099 44 H 4.150863 2.310002 6.141869 3.358601 2.072824 45 H 3.490228 3.837742 6.765880 2.723380 2.041691 46 H 4.206344 4.649652 5.473422 2.616817 5.170679 47 H 3.463880 4.388759 6.571208 3.937271 5.953896 48 H 4.608629 3.471179 4.877814 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429354 6.418970 0.000000 9 N 9.165258 11.246019 7.628086 0.000000 10 C 1.320725 1.357187 5.721066 9.932409 0.000000 11 C 2.201813 1.320710 5.656402 11.324952 2.084822 12 C 2.429452 3.599285 3.369589 10.038919 3.468087 13 C 3.296244 4.405671 2.967811 10.007298 4.286084 14 C 4.603638 5.889728 2.476341 10.045964 5.720848 15 C 5.732346 6.921336 3.169731 10.357145 6.773209 16 C 4.700312 6.420543 1.303961 8.888598 5.971337 17 C 6.012181 8.027267 2.305312 7.756419 7.328321 18 C 5.224962 7.352872 1.377458 6.859067 6.529226 19 C 8.230984 10.370687 6.482977 1.162281 9.083468 20 C 5.612505 7.850221 2.461056 5.390268 6.832301 21 C 6.527301 8.781595 3.730560 4.829838 7.703858 22 C 7.251707 9.502123 4.874918 3.508114 8.319182 23 C 7.175290 9.381437 5.086048 2.591316 8.147620 24 C 6.350519 8.512205 4.248107 3.509707 7.323633 25 C 5.516746 7.707644 2.867419 4.831874 6.624819 26 C 4.029897 4.367322 4.424535 11.343389 4.657586 27 C 4.405091 4.470041 5.182396 11.512820 4.780378 28 C 5.492070 5.049188 6.531707 12.827140 5.631148 29 C 6.183682 5.512562 7.205239 13.915923 6.307425 30 C 5.923169 5.425247 6.685442 13.785937 6.214349 31 C 4.914935 4.873016 5.359982 12.565629 5.439381 32 H 2.099875 2.149909 6.339090 9.630612 1.081780 33 H 3.230546 2.148194 6.152341 12.270779 3.145010 34 H 3.233824 5.008855 1.918667 8.161368 4.367776 35 H 5.082276 6.128903 3.320838 10.942390 6.139608 36 H 6.880995 8.917261 3.349076 7.712240 8.181605 37 H 6.897133 9.108545 4.071660 5.633650 8.099579 38 H 8.084138 10.316557 5.833851 3.489413 9.120568 39 H 6.609930 8.655032 4.888190 3.492786 7.460795 40 H 5.103564 7.185925 2.519632 5.646647 6.187582 41 H 4.193179 4.530812 4.925961 10.705741 4.579120 42 H 7.131730 6.238962 8.278721 14.917994 7.133543 43 H 6.719483 6.099564 7.446000 14.697896 6.984743 44 H 3.257116 3.959032 4.083490 10.970525 4.115810 45 H 2.513539 4.184655 2.758887 9.213839 3.743960 46 H 5.629792 6.947307 2.986551 9.629677 6.653498 47 H 6.630695 7.912303 3.468101 10.536595 7.734314 48 H 6.079509 6.931709 4.176624 11.319177 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880325 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965416 2.519397 1.503142 2.479292 17 C 7.204844 4.782253 4.812762 3.912265 4.670032 18 C 6.663248 4.379505 4.265999 3.667915 4.343605 19 C 10.363299 8.961945 8.923801 8.915195 9.256440 20 C 7.376896 5.359672 5.278812 4.930375 5.474305 21 C 8.370700 6.405202 6.525323 6.142850 6.763751 22 C 9.248870 7.484359 7.591470 7.340463 7.878838 23 C 9.245340 7.672710 7.624174 7.538421 7.927534 24 C 8.354901 6.826174 6.591811 6.594011 6.867147 25 C 7.378101 5.627211 5.336139 5.232292 5.557639 26 C 3.298291 2.514117 1.523572 2.534599 2.995494 27 C 3.712769 3.581057 2.532266 3.619932 3.662264 28 C 4.377269 4.721314 3.806759 4.767251 4.655945 29 C 4.688090 5.080355 4.350369 5.121806 5.095521 30 C 4.360855 4.392171 3.848247 4.420256 4.636866 31 C 3.670334 3.108360 2.562048 3.123348 3.615406 32 H 3.129562 4.454551 5.212136 6.624357 7.623706 33 H 1.081186 2.857921 3.577803 4.862022 5.900537 34 H 4.372502 2.655412 1.921994 2.478138 3.071390 35 H 4.906621 2.738083 2.167708 1.093643 2.154328 36 H 8.124324 5.740296 5.872061 4.948582 5.669589 37 H 8.617666 6.560453 6.818286 6.309475 7.041305 38 H 10.089315 8.347499 8.554437 8.272132 8.857646 39 H 8.600677 7.281867 6.932505 7.069987 7.209764 40 H 6.823248 5.136288 4.616809 4.606917 4.785967 41 H 3.998294 3.821011 2.723475 3.860209 3.814033 42 H 5.520427 6.128240 5.434207 6.172841 6.060037 43 H 5.011309 5.073069 4.697481 5.095206 5.350202 44 H 2.725008 1.091360 2.188057 2.814057 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058088 4.217811 2.780723 2.167664 1.092422 47 H 6.834370 4.708494 3.511319 2.170873 1.092995 48 H 5.861872 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735621 6.607884 5.696793 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719705 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403748 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540478 4.941876 3.762266 2.451757 2.423512 25 C 4.157282 3.762054 2.485032 3.717402 1.401554 26 C 3.860773 6.240977 5.751539 10.288326 6.759536 27 C 4.869352 7.232394 6.549338 10.522924 7.366382 28 C 6.123722 8.524806 7.901937 11.858107 8.746120 29 C 6.573579 8.983547 8.547984 12.907242 9.543144 30 C 5.868355 8.212470 7.959487 12.726236 9.090406 31 C 4.526731 6.850617 6.606916 11.485194 7.761881 32 H 6.755067 7.924999 7.037822 8.875358 7.129700 33 H 5.723043 7.621137 7.213000 11.279491 8.074446 34 H 2.433736 4.182066 3.166856 7.099154 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826264 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182707 5.881354 4.632011 2.674380 3.407104 40 H 3.777954 4.032559 2.684991 4.592127 2.151248 41 H 4.886713 7.129845 6.270822 9.758842 6.901164 42 H 7.638102 10.050518 9.624704 13.925189 10.613750 43 H 6.513481 8.772830 8.661209 13.620064 9.866842 44 H 3.380932 5.136962 5.004834 9.877474 6.125014 45 H 2.551096 3.918035 3.530336 8.123069 4.475480 46 H 2.764024 4.794100 4.184390 8.566089 5.079598 47 H 2.689798 4.480962 4.392638 9.427237 5.577714 48 H 3.434260 5.704090 5.399931 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033057 9.074292 9.028008 7.919025 6.708089 27 C 8.699057 9.606954 9.361173 8.138798 7.053656 28 C 10.081861 10.990135 10.720333 9.476322 8.415483 29 C 10.842394 11.850326 11.706965 10.517750 9.375599 30 C 10.324175 11.431931 11.451327 10.356741 9.125768 31 C 8.970224 10.101681 10.182172 9.139737 7.877120 32 H 7.909142 8.356762 8.081571 7.312816 6.805738 33 H 9.096028 10.058641 10.111669 9.203666 8.147094 34 H 5.108782 6.001951 5.846327 4.728048 3.535721 35 H 6.800741 8.070116 8.398167 7.541145 6.166375 36 H 2.928619 4.249019 5.271973 5.285928 4.289771 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251519 9.044766 8.667689 7.393298 6.409464 42 H 11.919848 12.916809 12.744683 11.534969 10.414697 43 H 11.054064 12.214032 12.316564 11.267985 10.004400 44 H 7.091730 8.249143 8.559215 7.780426 6.544223 45 H 5.418934 6.518984 6.815080 6.093775 4.902966 46 H 6.434934 7.421305 7.300126 6.144265 4.914781 47 H 6.773303 7.928664 8.083766 7.120453 5.809581 48 H 7.826726 8.928722 8.928241 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786309 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629533 5.615719 6.440102 7.206115 7.217642 33 H 3.136293 3.644322 4.053019 4.054689 3.593219 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294986 8.308511 9.595730 10.023717 9.207844 37 H 8.336874 9.143940 10.513527 11.160248 10.517623 38 H 10.053574 10.631699 12.017006 12.847743 12.383260 39 H 8.141699 8.176647 9.460176 10.594249 10.575139 40 H 5.886816 6.115975 7.455513 8.464851 8.307036 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985170 4.922819 4.978569 4.044931 45 H 3.459632 4.486914 5.711445 6.133840 5.429308 46 H 3.321236 3.652129 4.734634 5.440590 5.223464 47 H 4.004873 4.723971 5.637180 5.958871 5.405161 48 H 2.663117 3.187381 3.925214 4.234876 3.848261 31 32 33 34 35 31 C 0.000000 32 H 6.479166 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431994 4.999042 4.948901 0.000000 35 H 2.827373 7.117696 4.776939 3.481403 0.000000 36 H 7.848132 8.728330 8.546187 5.224231 5.204019 37 H 9.140547 8.371119 9.278316 5.638597 6.814362 38 H 11.037096 9.115483 10.903036 7.026456 8.939470 39 H 9.435272 7.361293 9.473897 5.014790 8.079279 40 H 7.117557 6.436983 7.552939 2.747249 5.623721 41 H 3.368710 5.271322 4.201198 3.168952 4.519357 42 H 3.389584 7.988476 4.821707 6.929528 6.058659 43 H 2.135534 8.008308 4.105457 6.553393 4.570351 44 H 2.801739 5.152646 2.686772 3.638922 2.562760 45 H 4.102395 4.592406 3.791098 2.551825 3.022918 46 H 4.247167 7.396645 6.232350 2.647488 3.061983 47 H 4.426498 8.581571 6.823107 3.881604 2.514064 48 H 3.065152 7.872420 5.721185 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306569 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761942 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807333 10.091247 7.329153 5.426704 42 H 11.086755 12.243446 13.919483 11.570107 9.483851 43 H 9.718835 11.164148 13.134042 11.538757 9.227566 44 H 6.027980 7.105877 9.058763 8.293893 6.098514 45 H 4.823521 5.523725 7.339784 6.663906 4.587529 46 H 5.805580 6.870577 8.446516 6.371668 4.036126 47 H 5.371665 6.958686 8.857638 7.539983 5.153638 48 H 6.700757 8.106613 9.918256 8.081819 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978341 4.523614 0.000000 45 H 4.562908 7.192734 6.079802 1.772981 0.000000 46 H 3.491019 6.396261 6.058952 4.762471 4.400698 47 H 4.892265 6.873391 5.985407 4.909546 4.820882 48 H 3.550013 5.132251 4.546228 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898153170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000030 0.000007 -0.000011 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2943 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2600 479. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000179 -0.000000202 2 9 0.000000247 0.000000506 0.000000318 3 9 0.000000307 0.000000950 0.000000207 4 8 0.000000087 0.000000122 -0.000000009 5 7 0.000000158 -0.000000121 0.000000622 6 7 -0.000000100 0.000000112 0.000000474 7 7 0.000000393 0.000000176 0.000000898 8 7 -0.000000148 -0.000000166 -0.000000400 9 7 -0.000000471 -0.000001250 -0.000000709 10 6 0.000000043 -0.000000242 0.000000733 11 6 -0.000000072 0.000000071 0.000000780 12 6 0.000000112 0.000000134 0.000000310 13 6 0.000000030 0.000000373 0.000000010 14 6 0.000000046 0.000000099 -0.000000152 15 6 0.000000096 0.000000505 -0.000000297 16 6 0.000000094 -0.000000013 -0.000000003 17 6 -0.000000244 -0.000000432 -0.000000297 18 6 -0.000000061 -0.000000274 -0.000000444 19 6 -0.000000321 -0.000001131 -0.000000553 20 6 -0.000000160 -0.000000633 -0.000000430 21 6 -0.000000240 -0.000000816 -0.000000387 22 6 -0.000000250 -0.000001097 -0.000000529 23 6 -0.000000299 -0.000000954 -0.000000546 24 6 -0.000000243 -0.000000665 -0.000000379 25 6 -0.000000246 -0.000000524 -0.000000453 26 6 0.000000082 0.000000523 0.000000184 27 6 0.000000160 0.000000596 0.000000242 28 6 0.000000217 0.000000857 0.000000270 29 6 0.000000299 0.000001024 0.000000333 30 6 0.000000244 0.000000876 0.000000461 31 6 0.000000169 0.000000642 0.000000309 32 1 0.000000061 -0.000000186 0.000000773 33 1 0.000000162 0.000000393 0.000000666 34 1 0.000000024 -0.000000096 0.000000043 35 1 0.000000056 0.000000319 -0.000000057 36 1 -0.000000242 -0.000000605 -0.000000375 37 1 -0.000000310 -0.000000913 -0.000000381 38 1 -0.000000371 -0.000001232 -0.000000518 39 1 -0.000000236 -0.000000618 -0.000000522 40 1 -0.000000118 -0.000000291 -0.000000430 41 1 0.000000130 0.000000525 0.000000093 42 1 0.000000346 0.000001184 0.000000418 43 1 0.000000304 0.000000984 0.000000451 44 1 0.000000090 0.000000193 0.000000422 45 1 0.000000045 -0.000000120 0.000000234 46 1 0.000000028 0.000000375 -0.000000409 47 1 0.000000031 0.000000402 -0.000000484 48 1 0.000000119 0.000000618 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000460 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 0.000000064 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 21 26 DE= 2.41D-11 DEPred=-2.14D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00318 0.00336 0.00405 0.00738 Eigenvalues --- 0.00937 0.01012 0.01265 0.01411 0.01633 Eigenvalues --- 0.01803 0.01884 0.02047 0.02077 0.02078 Eigenvalues --- 0.02139 0.02146 0.02171 0.02184 0.02190 Eigenvalues --- 0.02196 0.02211 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02297 0.02407 Eigenvalues --- 0.02436 0.02499 0.03136 0.04562 0.04698 Eigenvalues --- 0.04826 0.05031 0.05375 0.05539 0.05607 Eigenvalues --- 0.05640 0.05852 0.06120 0.06651 0.07111 Eigenvalues --- 0.07338 0.08488 0.08725 0.09719 0.12694 Eigenvalues --- 0.15039 0.15310 0.15686 0.15863 0.15947 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16015 0.16047 0.16121 0.16745 0.18017 Eigenvalues --- 0.19049 0.19499 0.20638 0.21657 0.22110 Eigenvalues --- 0.22242 0.22914 0.23098 0.23387 0.23874 Eigenvalues --- 0.24145 0.24493 0.24643 0.24927 0.24992 Eigenvalues --- 0.25023 0.25195 0.25703 0.25788 0.26447 Eigenvalues --- 0.27389 0.27622 0.29406 0.29783 0.30847 Eigenvalues --- 0.32380 0.33392 0.34437 0.34456 0.34544 Eigenvalues --- 0.34575 0.34679 0.34784 0.34817 0.35329 Eigenvalues --- 0.35419 0.35454 0.35474 0.35488 0.35497 Eigenvalues --- 0.35664 0.35849 0.35965 0.36481 0.36602 Eigenvalues --- 0.39736 0.40484 0.41112 0.41862 0.42407 Eigenvalues --- 0.43024 0.43897 0.45498 0.45685 0.46674 Eigenvalues --- 0.46774 0.46907 0.47189 0.47500 0.47660 Eigenvalues --- 0.48045 0.48178 0.49457 0.51572 0.52352 Eigenvalues --- 0.52790 0.54101 0.54358 0.56417 0.59565 Eigenvalues --- 0.63572 0.68118 1.26583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.23478213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04545191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 -0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 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0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000032 0.000004 NO Predicted change in Energy=-2.344187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810994 2.800690 3 9 0 2.378680 9.373280 -0.043542 4 8 0 1.081967 8.428592 4.470359 5 7 0 1.113427 11.198615 5.093701 6 7 0 2.112949 10.926793 5.956981 7 7 0 2.706340 12.604618 4.562064 8 7 0 -0.487936 7.381316 6.489933 9 7 0 3.762719 4.214042 11.975187 10 6 0 3.041599 11.794650 5.598167 11 6 0 1.484731 12.195780 4.270862 12 6 0 -0.111031 10.433435 5.112740 13 6 0 -0.055895 9.193769 4.179899 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360907 7.115043 3.454438 16 6 0 -1.473502 7.892417 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694994 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015230 5.285474 10.389868 24 6 0 2.268821 5.362949 9.014389 25 6 0 1.328929 5.935806 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325412 10.512471 0.051784 30 6 0 -0.793240 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993757 11.848192 6.108830 33 1 0 0.841446 12.588985 3.495918 34 1 0 0.910508 7.991738 5.326742 35 1 0 -2.211842 8.971961 4.139196 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197531 4.971923 8.612786 40 1 0 1.520106 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447550 10.832051 -0.976958 43 1 0 -1.582529 11.482808 0.372538 44 1 0 -0.939802 11.085924 4.832629 45 1 0 -0.256299 10.108690 6.144612 46 1 0 -0.477086 6.499360 3.636594 47 1 0 -2.252745 6.509398 3.634596 48 1 0 -1.361428 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240815 4.790533 0.000000 5 N 5.437632 3.888980 5.596783 2.839467 0.000000 6 N 5.918183 5.188619 6.204055 3.084473 1.348400 7 N 7.623485 5.338848 5.635646 4.481761 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156665 10 C 7.200605 5.852158 6.175061 4.054930 2.080287 11 C 6.592683 4.030840 5.232565 3.793906 1.345090 12 C 4.083426 3.011651 5.823215 2.419771 1.444008 13 C 4.031019 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875033 2.436860 3.842296 15 C 3.713123 3.807956 5.596429 2.953835 5.048274 16 C 1.735385 4.222686 7.158878 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978926 5.913619 18 C 2.540977 6.344314 8.776013 4.075628 5.330350 19 C 8.184338 11.569830 12.251693 7.980687 9.156940 20 C 3.980199 7.628678 9.475720 4.753257 6.040095 21 C 4.696307 8.719654 10.832607 6.077257 7.038135 22 C 6.070203 9.945197 11.629839 6.963833 7.947088 23 C 6.760150 10.211670 11.211526 6.766887 7.989235 24 C 6.292576 9.302959 9.906611 5.608475 7.124726 25 C 4.977727 7.983197 8.967953 4.470124 6.101114 26 C 5.258972 2.373200 3.623438 2.355922 3.014538 27 C 6.417997 3.622421 2.346361 2.645977 3.656091 28 C 7.587220 4.076508 1.342097 4.031135 4.674184 29 C 7.832237 3.615248 2.350053 4.943555 5.149047 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597732 1.353304 4.065544 3.683142 3.682951 32 H 7.984180 6.927350 6.825346 4.780875 3.122297 33 H 6.780889 3.426226 5.023109 4.279749 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223283 3.354712 4.114180 36 H 2.448494 7.238960 10.602544 6.042804 6.837494 37 H 4.420317 8.730397 11.362273 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798268 39 H 7.118223 9.743061 9.745485 5.795159 7.449775 40 H 4.921008 7.362143 7.956820 3.617936 5.598889 41 H 6.556371 4.511176 2.589501 2.246678 3.767642 42 H 8.865998 4.503258 2.593943 5.987685 6.118060 43 H 7.358195 2.554326 4.507151 5.763672 5.444109 44 H 4.150894 2.309997 6.141865 3.358601 2.072825 45 H 3.490244 3.837733 6.765884 2.723382 2.041690 46 H 4.206332 4.649650 5.473410 2.616820 5.170675 47 H 3.463863 4.388757 6.571196 3.937273 5.953894 48 H 4.608619 3.471176 4.877803 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165237 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324928 2.084822 12 C 2.429451 3.599286 3.369592 10.038922 3.468086 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603637 5.889724 2.476341 10.045965 5.720846 15 C 5.732350 6.921327 3.169733 10.357148 6.773209 16 C 4.700304 6.420538 1.303961 8.888598 5.971328 17 C 6.012179 8.027278 2.305312 7.756420 7.328321 18 C 5.224952 7.352866 1.377458 6.859068 6.529214 19 C 8.230964 10.370652 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251723 9.502140 4.874921 3.508114 8.319193 23 C 7.175272 9.381407 5.086048 2.591316 8.147589 24 C 6.350465 8.512132 4.248104 3.509707 7.323560 25 C 5.516691 7.707575 2.867414 4.831875 6.624749 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405121 4.470039 5.182393 11.512817 4.780402 28 C 5.492105 5.049194 6.531704 12.827137 5.631180 29 C 6.183713 5.512578 7.205237 13.915920 6.307458 30 C 5.923191 5.425266 6.685440 13.785935 6.214376 31 C 4.914951 4.873030 5.359981 12.565627 5.439401 32 H 2.099875 2.149909 6.339069 9.630564 1.081780 33 H 3.230546 2.148194 6.152333 12.270758 3.145011 34 H 3.233824 5.008833 1.918665 8.161367 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917278 3.349076 7.712243 8.181608 37 H 6.897184 9.108610 4.071668 5.633649 8.099633 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609849 8.654921 4.888184 3.492787 7.460687 40 H 5.103472 7.185813 2.519622 5.646647 6.187472 41 H 4.193212 4.530801 4.925958 10.705737 4.579141 42 H 7.131763 6.238981 8.278718 14.917991 7.133580 43 H 6.719503 6.099589 7.445999 14.697895 6.984770 44 H 3.257112 3.959038 4.083499 10.970533 4.115810 45 H 2.513530 4.184655 2.758890 9.213847 3.743954 46 H 5.629799 6.947292 2.986554 9.629680 6.653496 47 H 6.630697 7.912296 3.468103 10.536599 7.734312 48 H 6.079518 6.931702 4.176626 11.319179 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912265 4.670023 18 C 6.663250 4.379517 4.266002 3.667915 4.343602 19 C 10.363278 8.961949 8.923801 8.915195 9.256442 20 C 7.376892 5.359681 5.278815 4.930375 5.474304 21 C 8.370734 6.405238 6.525341 6.142855 6.763744 22 C 9.248894 7.484389 7.591485 7.340467 7.878833 23 C 9.245323 7.672716 7.624175 7.538422 7.927535 24 C 8.354844 6.826154 6.591796 6.594007 6.867155 25 C 7.378047 5.627189 5.336122 5.232288 5.557647 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619928 3.662256 28 C 4.377257 4.721315 3.806759 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121803 5.095512 30 C 4.360861 4.392169 3.848246 4.420254 4.636860 31 C 3.670339 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454550 5.212142 6.624355 7.623708 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655414 1.921994 2.478138 3.071391 35 H 4.906627 2.738083 2.167709 1.093643 2.154328 36 H 8.124349 5.740318 5.872068 4.948581 5.669578 37 H 8.617735 6.560512 6.818318 6.309485 7.041294 38 H 10.089362 8.347543 8.554460 8.272138 8.857638 39 H 8.600587 7.281828 6.932478 7.069981 7.209776 40 H 6.823153 5.136237 4.616773 4.606908 4.785984 41 H 3.998270 3.821014 2.723476 3.860206 3.814025 42 H 5.520427 6.128241 5.434207 6.172837 6.060028 43 H 5.011321 5.073067 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814064 4.224292 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170872 1.092995 48 H 5.861860 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501541 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907240 9.543144 30 C 5.868354 8.212474 7.959488 12.726234 9.090407 31 C 4.526732 6.850623 6.606918 11.485193 7.761882 32 H 6.755055 7.924991 7.037803 8.875313 7.129673 33 H 5.723047 7.621167 7.213008 11.279474 8.074446 34 H 2.433735 4.182069 3.166857 7.099152 3.777698 35 H 2.118687 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881358 4.632011 2.674381 3.407105 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270820 9.758838 6.901162 42 H 7.638100 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772835 8.661211 13.620063 9.866843 44 H 3.380946 5.136992 5.004854 9.877483 6.125030 45 H 2.551098 3.918055 3.530350 8.123078 4.475494 46 H 2.764023 4.794090 4.184386 8.566092 5.079596 47 H 2.689797 4.480948 4.392633 9.427240 5.577713 48 H 3.434259 5.704082 5.399928 10.234574 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909154 8.356766 8.081530 7.312732 6.805660 33 H 9.096067 10.058670 10.111656 9.203614 8.147045 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393279 6.409444 42 H 11.919861 12.916821 12.744681 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091773 8.249179 8.559226 7.780413 6.544208 45 H 5.418975 6.519019 6.815091 6.093760 4.902947 46 H 6.434925 7.421299 7.300128 6.144274 4.914791 47 H 6.773288 7.928653 8.083768 7.120469 5.809598 48 H 7.826722 8.928719 8.928242 7.816237 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615753 6.440145 7.206158 7.217675 33 H 3.136266 3.644277 4.052975 4.054659 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308512 9.595730 10.023719 9.207848 37 H 8.336904 9.143966 10.513552 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141671 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978563 4.044925 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652121 4.734624 5.440582 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663111 3.187372 3.925203 4.234865 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999032 4.948875 0.000000 35 H 2.827373 7.117697 4.776948 3.481403 0.000000 36 H 7.848138 8.728324 8.546224 5.224233 5.204019 37 H 9.140577 8.371165 9.278392 5.638622 6.814374 38 H 11.037118 9.115511 10.903088 7.026473 8.939477 39 H 9.435245 7.361171 9.473812 5.014762 8.079271 40 H 7.117525 6.436866 7.552850 2.747204 5.623711 41 H 3.368710 5.271354 4.201148 3.168952 4.519356 42 H 3.389585 7.988524 4.821680 6.929527 6.058658 43 H 2.135534 8.008341 4.105458 6.553392 4.570351 44 H 2.801733 5.152644 2.686788 3.638926 2.562767 45 H 4.102390 4.592398 3.791106 2.551830 3.022911 46 H 4.247163 7.396647 6.232323 2.647491 3.061983 47 H 4.426494 8.581570 6.823095 3.881605 2.514063 48 H 3.065147 7.872429 5.721162 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958343 4.303945 0.000000 40 H 4.761953 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807357 10.091266 7.329120 5.426664 42 H 11.086756 12.243473 13.919504 11.570077 9.483819 43 H 9.718841 11.164177 13.134065 11.538730 9.227537 44 H 6.028013 7.105944 9.058813 8.293861 6.098473 45 H 4.823544 5.523790 7.339833 6.663873 4.587482 46 H 5.805568 6.870564 8.446505 6.371684 4.036148 47 H 5.371648 6.958660 8.857619 7.540008 5.153671 48 H 6.700748 8.106606 9.918250 8.081828 5.696872 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523608 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396251 6.058946 4.762476 4.400700 47 H 4.892257 6.873381 5.985401 4.909552 4.820880 48 H 3.550005 5.132240 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900010341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000030 -0.000007 0.000012 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2076 1047. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000153 -0.000000094 2 9 0.000000138 0.000000575 0.000000279 3 9 0.000000217 0.000001003 0.000000255 4 8 0.000000131 0.000000251 -0.000000421 5 7 0.000000056 0.000000099 0.000000388 6 7 0.000000119 -0.000000113 0.000000869 7 7 -0.000000184 0.000000183 0.000000758 8 7 -0.000000154 -0.000000009 -0.000000299 9 7 -0.000000434 -0.000001257 -0.000000666 10 6 0.000000080 -0.000000325 0.000000568 11 6 0.000000236 0.000000295 0.000000810 12 6 0.000000265 -0.000000028 0.000000248 13 6 0.000000156 0.000000417 0.000000208 14 6 0.000000161 0.000000065 -0.000000116 15 6 -0.000000036 0.000000355 -0.000000279 16 6 -0.000000113 -0.000000170 -0.000000282 17 6 -0.000000078 -0.000000289 -0.000000545 18 6 -0.000000180 -0.000000651 0.000000037 19 6 -0.000000279 -0.000001202 -0.000000556 20 6 -0.000000194 -0.000000499 -0.000000452 21 6 -0.000000277 -0.000000852 -0.000000578 22 6 -0.000000233 -0.000000995 -0.000000541 23 6 -0.000000381 -0.000000911 -0.000000440 24 6 -0.000000384 -0.000000659 -0.000000632 25 6 -0.000000128 -0.000000529 -0.000000345 26 6 0.000000300 0.000000465 0.000000146 27 6 0.000000240 0.000000581 0.000000157 28 6 0.000000179 0.000000875 0.000000211 29 6 0.000000397 0.000000993 0.000000368 30 6 0.000000256 0.000000883 0.000000427 31 6 0.000000037 0.000000730 0.000000117 32 1 0.000000071 -0.000000198 0.000000792 33 1 0.000000244 0.000000338 0.000000850 34 1 -0.000000152 -0.000000089 0.000000324 35 1 0.000000121 0.000000381 -0.000000010 36 1 -0.000000159 -0.000000591 -0.000000377 37 1 -0.000000265 -0.000000877 -0.000000364 38 1 -0.000000350 -0.000001210 -0.000000488 39 1 -0.000000216 -0.000000669 -0.000000498 40 1 -0.000000132 -0.000000381 -0.000000407 41 1 0.000000106 0.000000549 0.000000139 42 1 0.000000356 0.000001174 0.000000454 43 1 0.000000289 0.000000987 0.000000462 44 1 0.000000091 0.000000126 0.000000409 45 1 -0.000000032 -0.000000049 0.000000334 46 1 0.000000058 0.000000393 -0.000000419 47 1 0.000000034 0.000000376 -0.000000515 48 1 0.000000114 0.000000611 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000467 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 0.000000068 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -8.19D-12 DEPred=-2.34D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00300 0.00323 0.00401 0.00742 Eigenvalues --- 0.00947 0.01003 0.01274 0.01393 0.01633 Eigenvalues --- 0.01803 0.01887 0.02048 0.02078 0.02079 Eigenvalues --- 0.02139 0.02148 0.02174 0.02184 0.02189 Eigenvalues --- 0.02197 0.02210 0.02220 0.02222 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02300 0.02406 Eigenvalues --- 0.02436 0.02500 0.03142 0.04586 0.04699 Eigenvalues --- 0.04827 0.05029 0.05403 0.05545 0.05597 Eigenvalues --- 0.05614 0.05904 0.06118 0.06655 0.07094 Eigenvalues --- 0.07400 0.08488 0.08728 0.09730 0.12692 Eigenvalues --- 0.15088 0.15300 0.15767 0.15874 0.15947 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16015 0.16047 0.16118 0.16736 0.18158 Eigenvalues --- 0.19057 0.19509 0.20544 0.21749 0.22114 Eigenvalues --- 0.22291 0.22925 0.23086 0.23390 0.23862 Eigenvalues --- 0.24136 0.24477 0.24656 0.24920 0.24991 Eigenvalues --- 0.25025 0.25187 0.25727 0.25812 0.26448 Eigenvalues --- 0.27335 0.27621 0.29411 0.29817 0.30809 Eigenvalues --- 0.32443 0.33381 0.34448 0.34452 0.34543 Eigenvalues --- 0.34573 0.34685 0.34793 0.34815 0.35331 Eigenvalues --- 0.35419 0.35454 0.35474 0.35489 0.35496 Eigenvalues --- 0.35664 0.35853 0.35966 0.36501 0.36697 Eigenvalues --- 0.39762 0.40506 0.41111 0.41865 0.42406 Eigenvalues --- 0.43007 0.44023 0.45493 0.45717 0.46706 Eigenvalues --- 0.46773 0.46907 0.47265 0.47520 0.47664 Eigenvalues --- 0.48046 0.48188 0.49340 0.51597 0.52486 Eigenvalues --- 0.52726 0.54246 0.54317 0.56455 0.59575 Eigenvalues --- 0.63609 0.68225 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.52353230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07482541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 -0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03480 -0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13499 D33 3.04758 0.00000 0.00000 0.00001 0.00001 3.04759 D34 -1.11839 0.00000 0.00000 0.00001 0.00001 -1.11839 D35 0.99499 0.00000 0.00000 0.00001 0.00001 0.99499 D36 -1.14696 0.00000 0.00000 0.00001 0.00001 -1.14695 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 -0.00000 0.00000 0.00001 0.00001 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 -0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 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0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000022 0.000004 NO Predicted change in Energy=-1.230617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974938 6.691587 2 9 0 -2.003626 10.810985 2.800687 3 9 0 2.378694 9.373297 -0.043534 4 8 0 1.081970 8.428587 4.470358 5 7 0 1.113419 11.198616 5.093701 6 7 0 2.112955 10.926791 5.956964 7 7 0 2.706312 12.604642 4.562065 8 7 0 -0.487936 7.381306 6.489930 9 7 0 3.762713 4.214032 11.975187 10 6 0 3.041592 11.794661 5.598151 11 6 0 1.484703 12.195798 4.270874 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055893 9.193763 4.179899 14 6 0 -1.351451 8.339798 4.376189 15 6 0 -1.360901 7.115035 3.454435 16 6 0 -1.473501 7.892410 5.806008 17 6 0 -2.183343 7.278055 8.048583 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979414 4.694985 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114465 6.364956 10.059892 22 6 0 0.815829 5.791434 10.910035 23 6 0 2.015227 5.285468 10.389868 24 6 0 2.268802 5.362909 9.014384 25 6 0 1.328913 5.935769 8.172655 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180773 9.295845 1.972500 28 6 0 1.292595 9.728453 0.660367 29 6 0 0.325422 10.512479 0.051788 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902959 10.438551 2.106961 32 1 0 3.993757 11.848203 6.108802 33 1 0 0.841404 12.589010 3.495945 34 1 0 0.910509 7.991732 5.326742 35 1 0 -2.211839 8.971953 4.139192 36 1 0 -2.733392 7.070426 8.955206 37 1 0 -1.028012 6.773341 10.479558 38 1 0 0.624589 5.739870 11.976441 39 1 0 3.197499 4.971854 8.612778 40 1 0 1.520078 5.989940 7.106783 41 1 0 1.956582 8.684926 2.416849 42 1 0 0.447562 10.832063 -0.976953 43 1 0 -1.582525 11.482808 0.372538 44 1 0 -0.939808 11.085911 4.832635 45 1 0 -0.256296 10.108680 6.144615 46 1 0 -0.477078 6.499355 3.636591 47 1 0 -2.252737 6.509387 3.634591 48 1 0 -1.361421 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437621 3.888977 5.596776 2.839473 0.000000 6 N 5.918182 5.188616 6.204026 3.084469 1.348401 7 N 7.623472 5.338837 5.635643 4.481778 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368712 9 N 9.343694 12.686288 13.152307 9.015060 10.156674 10 C 7.200601 5.852150 6.175035 4.054934 2.080286 11 C 6.592665 4.030831 5.232576 3.793925 1.345090 12 C 4.083413 3.011655 5.823213 2.419771 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596437 2.953834 5.048276 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978923 5.913608 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569831 12.251695 7.980687 9.156947 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719643 10.832599 6.077246 7.038112 22 C 6.070203 9.945188 11.629831 6.963824 7.947070 23 C 6.760149 10.211670 11.211527 6.766887 7.989241 24 C 6.292575 9.302968 9.906623 5.608487 7.124756 25 C 4.977725 7.983207 8.967966 4.470137 6.101144 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076509 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149040 30 C 6.917965 2.342494 3.607040 4.794257 4.712972 31 C 5.597729 1.353304 4.065543 3.683143 3.682947 32 H 7.984181 6.927341 6.825308 4.780876 3.122297 33 H 6.780864 3.426216 5.023145 4.279775 2.135418 34 H 4.107565 4.777167 5.736214 0.976541 3.221736 35 H 2.841471 2.284073 6.223284 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042801 6.837480 37 H 4.420317 8.730376 11.362257 6.580451 7.292204 38 H 6.767613 10.808247 12.679057 7.986218 8.798237 39 H 7.118222 9.743078 9.745506 5.795180 7.449823 40 H 4.921006 7.362162 7.956844 3.617965 5.598945 41 H 6.556372 4.511176 2.589502 2.246677 3.767638 42 H 8.865999 4.503258 2.593942 5.987684 6.118052 43 H 7.358192 2.554325 4.507151 5.763673 5.444103 44 H 4.150871 2.310002 6.141867 3.358601 2.072824 45 H 3.490232 3.837741 6.765881 2.723381 2.041691 46 H 4.206343 4.649650 5.473418 2.616817 5.170678 47 H 3.463876 4.388758 6.571206 3.937271 5.953896 48 H 4.608627 3.471176 4.877813 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418966 0.000000 9 N 9.165251 11.246008 7.628086 0.000000 10 C 1.320725 1.357187 5.721061 9.932398 0.000000 11 C 2.201814 1.320710 5.656399 11.324944 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007297 4.286085 14 C 4.603638 5.889727 2.476341 10.045964 5.720847 15 C 5.732347 6.921333 3.169731 10.357145 6.773209 16 C 4.700311 6.420542 1.303961 8.888598 5.971335 17 C 6.012180 8.027270 2.305312 7.756419 7.328321 18 C 5.224959 7.352870 1.377458 6.859067 6.529223 19 C 8.230978 10.370677 6.482977 1.162281 9.083458 20 C 5.612502 7.850217 2.461056 5.390268 6.832295 21 C 6.527308 8.781604 3.730561 4.829838 7.703864 22 C 7.251712 9.502129 4.874919 3.508114 8.319187 23 C 7.175284 9.381428 5.086048 2.591316 8.147611 24 C 6.350502 8.512183 4.248106 3.509706 7.323611 25 C 5.516729 7.707623 2.867418 4.831874 6.624798 26 C 4.029903 4.367322 4.424534 11.343388 4.657591 27 C 4.405099 4.470040 5.182395 11.512818 4.780384 28 C 5.492080 5.049189 6.531706 12.827138 5.631156 29 C 6.183691 5.512566 7.205238 13.915920 6.307434 30 C 5.923176 5.425252 6.685441 13.785936 6.214357 31 C 4.914941 4.873020 5.359981 12.565628 5.439387 32 H 2.099875 2.149909 6.339085 9.630598 1.081780 33 H 3.230547 2.148194 6.152338 12.270772 3.145010 34 H 3.233825 5.008849 1.918666 8.161367 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880994 8.917265 3.349076 7.712240 8.181605 37 H 6.897149 9.108565 4.071663 5.633649 8.099596 38 H 8.084150 10.316571 5.833853 3.489413 9.120580 39 H 6.609905 8.654998 4.888188 3.492786 7.460762 40 H 5.103536 7.185891 2.519629 5.646646 6.187549 41 H 4.193188 4.530808 4.925960 10.705738 4.579124 42 H 7.131739 6.238967 8.278720 14.917991 7.133553 43 H 6.719489 6.099571 7.446000 14.697895 6.984751 44 H 3.257115 3.959033 4.083492 10.970527 4.115810 45 H 2.513537 4.184655 2.758888 9.213841 3.743958 46 H 5.629794 6.947302 2.986552 9.629678 6.653497 47 H 6.630696 7.912301 3.468101 10.536595 7.734314 48 H 6.079512 6.931707 4.176624 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880322 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204848 4.782258 4.812764 3.912265 4.670030 18 C 6.663248 4.379508 4.266000 3.667915 4.343604 19 C 10.363293 8.961945 8.923800 8.915194 9.256440 20 C 7.376895 5.359674 5.278813 4.930375 5.474305 21 C 8.370710 6.405212 6.525328 6.142851 6.763748 22 C 9.248878 7.484368 7.591474 7.340464 7.878836 23 C 9.245335 7.672711 7.624174 7.538421 7.927534 24 C 8.354883 6.826167 6.591805 6.594009 6.867149 25 C 7.378084 5.627204 5.336133 5.232290 5.557641 26 C 3.298289 2.514117 1.523572 2.534599 2.995493 27 C 3.712764 3.581058 2.532266 3.619931 3.662262 28 C 4.377266 4.721314 3.806759 4.767250 4.655943 29 C 4.688089 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392171 3.848247 4.420256 4.636864 31 C 3.670336 3.108360 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212138 6.624356 7.623707 33 H 1.081186 2.857921 3.577798 4.862020 5.900532 34 H 4.372496 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124330 5.740302 5.872063 4.948582 5.669587 37 H 8.617687 6.560471 6.818296 6.309478 7.041301 38 H 10.089330 8.347512 8.554444 8.272134 8.857643 39 H 8.600649 7.281854 6.932496 7.069985 7.209767 40 H 6.823218 5.136272 4.616798 4.606914 4.785972 41 H 3.998287 3.821011 2.723475 3.860209 3.814031 42 H 5.520427 6.128240 5.434207 6.172840 6.060035 43 H 5.011313 5.073069 4.697481 5.095206 5.350200 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058082 4.217811 2.780722 2.167664 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288325 6.759536 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543143 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526732 6.850619 6.606917 11.485193 7.761881 32 H 6.755065 7.924996 7.037817 8.875346 7.129692 33 H 5.723044 7.621145 7.213002 11.279486 8.074445 34 H 2.433736 4.182066 3.166856 7.099152 3.777696 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646854 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758839 6.901162 42 H 7.638102 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772832 8.661210 13.620063 9.866842 44 H 3.380936 5.136970 5.004840 9.877476 6.125018 45 H 2.551097 3.918040 3.530340 8.123072 4.475484 46 H 2.764025 4.794099 4.184390 8.566090 5.079598 47 H 2.689798 4.480958 4.392636 9.427236 5.577713 48 H 3.434259 5.704088 5.399930 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033061 9.074296 9.028007 7.919019 6.708083 27 C 8.699061 9.606956 9.361171 8.138791 7.053650 28 C 10.081865 10.990137 10.720331 9.476315 8.415476 29 C 10.842398 11.850329 11.706963 10.517743 9.375593 30 C 10.324180 11.431935 11.451326 10.356736 9.125762 31 C 8.970229 10.101685 10.182172 9.139732 7.877115 32 H 7.909147 8.356765 8.081559 7.312791 6.805715 33 H 9.096040 10.058649 10.111665 9.203650 8.147079 34 H 5.108786 6.001953 5.846325 4.728042 3.535714 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928617 4.249018 5.271974 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251522 9.044768 8.667687 7.393291 6.409457 42 H 11.919852 12.916812 12.744681 11.534963 10.414691 43 H 11.054069 12.214036 12.316563 11.267980 10.004395 44 H 7.091743 8.249154 8.559218 7.780421 6.544218 45 H 5.418946 6.518995 6.815083 6.093770 4.902960 46 H 6.434932 7.421303 7.300127 6.144267 4.914784 47 H 6.773298 7.928660 8.083765 7.120457 5.809585 48 H 7.826725 8.928721 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615728 6.440113 7.206126 7.217651 33 H 3.136286 3.644309 4.053007 4.054681 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294988 8.308511 9.595730 10.023718 9.207846 37 H 8.336883 9.143948 10.513534 11.160256 10.517632 38 H 10.053581 10.631704 12.017011 12.847749 12.383266 39 H 8.141690 8.176636 9.460165 10.594239 10.575129 40 H 5.886804 6.115963 7.455502 8.464840 8.307026 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440587 5.223461 47 H 4.004872 4.723969 5.637178 5.958869 5.405160 48 H 2.663116 3.187380 3.925212 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479173 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431994 4.999040 4.948894 0.000000 35 H 2.827373 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728328 8.546196 5.224230 5.204019 37 H 9.140557 8.371135 9.278339 5.638604 6.814366 38 H 11.037103 9.115493 10.903052 7.026460 8.939472 39 H 9.435263 7.361256 9.473871 5.014780 8.079276 40 H 7.117546 6.436948 7.552912 2.747234 5.623718 41 H 3.368710 5.271329 4.201184 3.168953 4.519356 42 H 3.389585 7.988489 4.821700 6.929528 6.058659 43 H 2.135534 8.008318 4.105458 6.553393 4.570351 44 H 2.801738 5.152646 2.686776 3.638923 2.562761 45 H 4.102394 4.592404 3.791100 2.551826 3.022916 46 H 4.247165 7.396645 6.232341 2.647489 3.061983 47 H 4.426497 8.581571 6.823104 3.881604 2.514065 48 H 3.065150 7.872423 5.721179 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958343 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807340 10.091252 7.329141 5.426690 42 H 11.086756 12.243454 13.919489 11.570096 9.483840 43 H 9.718837 11.164157 13.134049 11.538748 9.227556 44 H 6.027989 7.105897 9.058778 8.293882 6.098500 45 H 4.823527 5.523745 7.339799 6.663896 4.587514 46 H 5.805578 6.870574 8.446513 6.371672 4.036132 47 H 5.371661 6.958677 8.857631 7.539989 5.153647 48 H 6.700755 8.106611 9.918254 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978340 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762472 4.400699 47 H 4.892263 6.873389 5.985406 4.909548 4.820882 48 H 3.550012 5.132249 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898701074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000184 -0.000000222 2 9 0.000000212 0.000000526 0.000000330 3 9 0.000000296 0.000000951 0.000000228 4 8 0.000000069 0.000000105 0.000000073 5 7 0.000000010 -0.000000104 0.000000602 6 7 0.000000004 -0.000000010 0.000000449 7 7 0.000000374 0.000000063 0.000000986 8 7 -0.000000071 -0.000000219 -0.000000364 9 7 -0.000000444 -0.000001262 -0.000000684 10 6 0.000000075 -0.000000030 0.000000685 11 6 0.000000090 0.000000141 0.000000752 12 6 0.000000040 0.000000112 0.000000326 13 6 0.000000027 0.000000272 0.000000036 14 6 0.000000021 0.000000211 -0.000000140 15 6 0.000000089 0.000000477 -0.000000323 16 6 0.000000066 0.000000036 -0.000000091 17 6 -0.000000256 -0.000000444 -0.000000299 18 6 -0.000000129 -0.000000262 -0.000000402 19 6 -0.000000297 -0.000001155 -0.000000533 20 6 -0.000000184 -0.000000633 -0.000000380 21 6 -0.000000269 -0.000000822 -0.000000367 22 6 -0.000000332 -0.000001049 -0.000000492 23 6 -0.000000284 -0.000000964 -0.000000530 24 6 -0.000000191 -0.000000694 -0.000000440 25 6 -0.000000223 -0.000000512 -0.000000488 26 6 0.000000085 0.000000529 0.000000193 27 6 0.000000162 0.000000618 0.000000203 28 6 0.000000229 0.000000864 0.000000285 29 6 0.000000285 0.000001005 0.000000354 30 6 0.000000267 0.000000882 0.000000402 31 6 0.000000207 0.000000633 0.000000340 32 1 0.000000014 -0.000000209 0.000000756 33 1 0.000000134 0.000000380 0.000000679 34 1 0.000000039 -0.000000027 -0.000000074 35 1 0.000000055 0.000000303 -0.000000049 36 1 -0.000000208 -0.000000583 -0.000000412 37 1 -0.000000276 -0.000000911 -0.000000391 38 1 -0.000000368 -0.000001221 -0.000000504 39 1 -0.000000224 -0.000000635 -0.000000534 40 1 -0.000000128 -0.000000300 -0.000000434 41 1 0.000000144 0.000000517 0.000000093 42 1 0.000000343 0.000001186 0.000000423 43 1 0.000000301 0.000000987 0.000000456 44 1 0.000000080 0.000000185 0.000000413 45 1 0.000000030 -0.000000128 0.000000259 46 1 0.000000032 0.000000356 -0.000000405 47 1 0.000000034 0.000000410 -0.000000479 48 1 0.000000114 0.000000612 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000458 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 0.000000044 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -4.14D-11 DEPred=-1.23D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00317 0.00326 0.00402 0.00733 Eigenvalues --- 0.00936 0.01003 0.01266 0.01413 0.01635 Eigenvalues --- 0.01803 0.01886 0.02046 0.02078 0.02079 Eigenvalues --- 0.02139 0.02147 0.02172 0.02184 0.02190 Eigenvalues --- 0.02197 0.02211 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02299 0.02403 Eigenvalues --- 0.02436 0.02500 0.03138 0.04579 0.04703 Eigenvalues --- 0.04811 0.05033 0.05383 0.05540 0.05607 Eigenvalues --- 0.05641 0.05859 0.06124 0.06662 0.07129 Eigenvalues --- 0.07348 0.08492 0.08738 0.09735 0.12692 Eigenvalues --- 0.15030 0.15306 0.15739 0.15872 0.15948 Eigenvalues --- 0.15994 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16015 0.16049 0.16116 0.16749 0.18052 Eigenvalues --- 0.19045 0.19530 0.20675 0.21653 0.22107 Eigenvalues --- 0.22260 0.22918 0.23084 0.23392 0.23872 Eigenvalues --- 0.24137 0.24506 0.24668 0.24922 0.24993 Eigenvalues --- 0.25026 0.25203 0.25728 0.25801 0.26444 Eigenvalues --- 0.27339 0.27614 0.29421 0.29824 0.30800 Eigenvalues --- 0.32455 0.33377 0.34451 0.34455 0.34545 Eigenvalues --- 0.34574 0.34686 0.34793 0.34849 0.35331 Eigenvalues --- 0.35419 0.35454 0.35476 0.35489 0.35497 Eigenvalues --- 0.35665 0.35855 0.35966 0.36501 0.36713 Eigenvalues --- 0.39747 0.40509 0.41090 0.41863 0.42409 Eigenvalues --- 0.43016 0.43984 0.45500 0.45731 0.46704 Eigenvalues --- 0.46763 0.46911 0.47250 0.47505 0.47662 Eigenvalues --- 0.48042 0.48182 0.49371 0.51509 0.52388 Eigenvalues --- 0.52826 0.54181 0.54322 0.56433 0.59563 Eigenvalues --- 0.63662 0.68199 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.48250921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04739870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 -0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.204440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003626 10.810994 2.800690 3 9 0 2.378679 9.373280 -0.043542 4 8 0 1.081967 8.428591 4.470358 5 7 0 1.113428 11.198614 5.093701 6 7 0 2.112950 10.926792 5.956981 7 7 0 2.706341 12.604616 4.562064 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794648 5.598167 11 6 0 1.484732 12.195778 4.270862 12 6 0 -0.111030 10.433434 5.112740 13 6 0 -0.055895 9.193768 4.179899 14 6 0 -1.351454 8.339807 4.376192 15 6 0 -1.360909 7.115043 3.454438 16 6 0 -1.473503 7.892417 5.806011 17 6 0 -2.183347 7.278044 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364922 10.059888 22 6 0 0.815815 5.791402 10.910030 23 6 0 2.015231 5.285476 10.389868 24 6 0 2.268822 5.362953 9.014390 25 6 0 1.328930 5.935809 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180764 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325412 10.512471 0.051784 30 6 0 -0.793239 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108829 33 1 0 0.841447 12.588984 3.495918 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733399 7.070409 8.955200 37 1 0 -1.028043 6.773275 10.479551 38 1 0 0.624562 5.739810 11.976433 39 1 0 3.197534 4.971929 8.612786 40 1 0 1.520108 5.990008 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447551 10.832052 -0.976958 43 1 0 -1.582529 11.482810 0.372538 44 1 0 -0.939801 11.085924 4.832629 45 1 0 -0.256298 10.108690 6.144612 46 1 0 -0.477087 6.499360 3.636593 47 1 0 -2.252747 6.509399 3.634596 48 1 0 -1.361430 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437634 3.888981 5.596782 2.839467 0.000000 6 N 5.918184 5.188620 6.204055 3.084474 1.348401 7 N 7.623487 5.338848 5.635645 4.481761 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156663 10 C 7.200606 5.852158 6.175061 4.054930 2.080287 11 C 6.592684 4.030840 5.232564 3.793906 1.345090 12 C 4.083428 3.011652 5.823215 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596429 2.953835 5.048274 16 C 1.735385 4.222686 7.158878 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978926 5.913620 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628678 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070203 9.945198 11.629839 6.963833 7.947087 23 C 6.760150 10.211669 11.211525 6.766886 7.989233 24 C 6.292576 9.302958 9.906610 5.608474 7.124722 25 C 4.977727 7.983196 8.967952 4.470122 6.101110 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645977 3.656091 28 C 7.587221 4.076508 1.342097 4.031135 4.674184 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794257 4.712979 31 C 5.597733 1.353304 4.065544 3.683143 3.682952 32 H 7.984181 6.927350 6.825345 4.780876 3.122297 33 H 6.780891 3.426227 5.023108 4.279749 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221729 35 H 2.841472 2.284074 6.223283 3.354712 4.114180 36 H 2.448494 7.238961 10.602544 6.042804 6.837495 37 H 4.420317 8.730398 11.362275 6.580472 7.292249 38 H 6.767612 10.808263 12.679071 7.986233 8.798268 39 H 7.118223 9.743060 9.745483 5.795157 7.449769 40 H 4.921008 7.362141 7.956819 3.617933 5.598884 41 H 6.556371 4.511176 2.589501 2.246678 3.767642 42 H 8.865999 4.503258 2.593942 5.987685 6.118060 43 H 7.358196 2.554326 4.507151 5.763673 5.444110 44 H 4.150895 2.309997 6.141865 3.358601 2.072825 45 H 3.490246 3.837734 6.765884 2.723382 2.041690 46 H 4.206332 4.649649 5.473410 2.616820 5.170675 47 H 3.463862 4.388757 6.571197 3.937272 5.953894 48 H 4.608619 3.471175 4.877804 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165234 11.245977 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932368 0.000000 11 C 2.201813 1.320710 5.656390 11.324924 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720846 15 C 5.732351 6.921327 3.169734 10.357149 6.773209 16 C 4.700305 6.420539 1.303961 8.888598 5.971328 17 C 6.012180 8.027279 2.305312 7.756420 7.328322 18 C 5.224952 7.352866 1.377458 6.859068 6.529214 19 C 8.230961 10.370649 6.482977 1.162281 9.083430 20 C 5.612492 7.850206 2.461056 5.390269 6.832280 21 C 6.527324 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381405 5.086048 2.591316 8.147586 24 C 6.350460 8.512127 4.248104 3.509707 7.323555 25 C 5.516686 7.707571 2.867414 4.831875 6.624745 26 C 4.029917 4.367323 4.424533 11.343387 4.657603 27 C 4.405121 4.470038 5.182393 11.512816 4.780402 28 C 5.492105 5.049193 6.531704 12.827136 5.631179 29 C 6.183713 5.512578 7.205237 13.915919 6.307458 30 C 5.923192 5.425266 6.685440 13.785934 6.214376 31 C 4.914952 4.873030 5.359981 12.565627 5.439401 32 H 2.099875 2.149909 6.339069 9.630560 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233824 5.008832 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880996 8.917280 3.349076 7.712243 8.181609 37 H 6.897186 9.108612 4.071668 5.633649 8.099635 38 H 8.084175 10.316600 5.833856 3.489412 9.120604 39 H 6.609843 8.654914 4.888184 3.492787 7.460680 40 H 5.103466 7.185808 2.519622 5.646647 6.187466 41 H 4.193212 4.530800 4.925958 10.705736 4.579140 42 H 7.131763 6.238981 8.278718 14.917990 7.133580 43 H 6.719503 6.099589 7.445999 14.697894 6.984770 44 H 3.257112 3.959038 4.083498 10.970531 4.115810 45 H 2.513530 4.184655 2.758889 9.213845 3.743954 46 H 5.629799 6.947291 2.986555 9.629682 6.653496 47 H 6.630697 7.912296 3.468104 10.536600 7.734312 48 H 6.079518 6.931702 4.176626 11.319180 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912265 4.670023 18 C 6.663250 4.379516 4.266002 3.667915 4.343602 19 C 10.363275 8.961947 8.923800 8.915195 9.256443 20 C 7.376890 5.359680 5.278815 4.930375 5.474305 21 C 8.370734 6.405238 6.525341 6.142855 6.763745 22 C 9.248894 7.484389 7.591485 7.340467 7.878833 23 C 9.245320 7.672714 7.624174 7.538422 7.927536 24 C 8.354840 6.826151 6.591795 6.594007 6.867156 25 C 7.378043 5.627186 5.336121 5.232287 5.557648 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360861 4.392169 3.848246 4.420255 4.636860 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624355 7.623709 33 H 1.081186 2.857923 3.577784 4.862017 5.900518 34 H 4.372480 2.655413 1.921994 2.478138 3.071392 35 H 4.906627 2.738082 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872069 4.948581 5.669578 37 H 8.617737 6.560513 6.818319 6.309485 7.041294 38 H 10.089363 8.347543 8.554460 8.272138 8.857639 39 H 8.600581 7.281824 6.932476 7.069980 7.209778 40 H 6.823147 5.136233 4.616771 4.606908 4.785986 41 H 3.998270 3.821014 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172838 6.060029 43 H 5.011322 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814064 4.224291 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869349 7.232395 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755056 7.924992 7.037803 8.875309 7.129672 33 H 5.723047 7.621167 7.213008 11.279471 8.074445 34 H 2.433735 4.182068 3.166857 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513481 8.772836 8.661212 13.620062 9.866843 44 H 3.380946 5.136993 5.004854 9.877481 6.125029 45 H 2.551098 3.918056 3.530350 8.123076 4.475493 46 H 2.764023 4.794090 4.184387 8.566094 5.079598 47 H 2.689797 4.480947 4.392634 9.427241 5.577713 48 H 3.434259 5.704082 5.399929 10.234575 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028007 7.919008 6.708070 27 C 8.699071 9.606965 9.361170 8.138779 7.053636 28 C 10.081875 10.990146 10.720330 9.476303 8.415463 29 C 10.842409 11.850338 11.706962 10.517732 9.375581 30 C 10.324192 11.431945 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139721 7.877103 32 H 7.909154 8.356765 8.081527 7.312727 6.805655 33 H 9.096068 10.058669 10.111654 9.203610 8.147042 34 H 5.108797 6.001962 5.846325 4.728030 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916821 12.744680 11.534951 10.414679 43 H 11.054080 12.214046 12.316563 11.267970 10.004385 44 H 7.091773 8.249179 8.559224 7.780410 6.544206 45 H 5.418975 6.519019 6.815089 6.093757 4.902944 46 H 6.434926 7.421300 7.300130 6.144277 4.914794 47 H 6.773288 7.928653 8.083769 7.120471 5.809599 48 H 7.826722 8.928720 8.928243 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615752 6.440145 7.206158 7.217675 33 H 3.136265 3.644276 4.052974 4.054659 3.593207 34 H 3.193805 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336905 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631719 12.017026 12.847764 12.383282 39 H 8.141669 8.176614 9.460143 10.594218 10.575110 40 H 5.886779 6.115936 7.455476 8.464817 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978563 4.044925 45 H 3.459632 4.486917 5.711447 6.133839 5.429305 46 H 3.321230 3.652121 4.734624 5.440581 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999032 4.948875 0.000000 35 H 2.827373 7.117697 4.776948 3.481403 0.000000 36 H 7.848139 8.728326 8.546225 5.224233 5.204019 37 H 9.140579 8.371168 9.278394 5.638623 6.814374 38 H 11.037119 9.115512 10.903089 7.026474 8.939477 39 H 9.435243 7.361164 9.473806 5.014760 8.079271 40 H 7.117524 6.436860 7.552845 2.747201 5.623711 41 H 3.368710 5.271354 4.201147 3.168952 4.519356 42 H 3.389585 7.988524 4.821679 6.929527 6.058659 43 H 2.135534 8.008341 4.105458 6.553392 4.570351 44 H 2.801733 5.152644 2.686788 3.638926 2.562767 45 H 4.102391 4.592398 3.791106 2.551830 3.022911 46 H 4.247162 7.396647 6.232322 2.647491 3.061983 47 H 4.426494 8.581570 6.823095 3.881606 2.514063 48 H 3.065146 7.872430 5.721162 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329118 5.426662 42 H 11.086757 12.243474 13.919504 11.570076 9.483817 43 H 9.718842 11.164179 13.134065 11.538729 9.227535 44 H 6.028014 7.105945 9.058813 8.293857 6.098470 45 H 4.823545 5.523792 7.339834 6.663869 4.587477 46 H 5.805568 6.870564 8.446507 6.371686 4.036151 47 H 5.371647 6.958659 8.857619 7.540010 5.153673 48 H 6.700747 8.106606 9.918251 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523608 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396251 6.058946 4.762475 4.400700 47 H 4.892257 6.873381 5.985402 4.909552 4.820880 48 H 3.550006 5.132241 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899958883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2803 411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000000147 -0.000000132 2 9 0.000000145 0.000000568 0.000000293 3 9 0.000000225 0.000000995 0.000000261 4 8 0.000000081 0.000000219 -0.000000281 5 7 0.000000090 0.000000093 0.000000444 6 7 0.000000093 -0.000000145 0.000000805 7 7 -0.000000144 0.000000161 0.000000767 8 7 -0.000000107 -0.000000044 -0.000000274 9 7 -0.000000416 -0.000001271 -0.000000651 10 6 0.000000065 -0.000000278 0.000000597 11 6 0.000000217 0.000000312 0.000000750 12 6 0.000000218 0.000000016 0.000000273 13 6 0.000000158 0.000000339 0.000000206 14 6 0.000000135 0.000000121 -0.000000102 15 6 -0.000000022 0.000000365 -0.000000302 16 6 -0.000000115 -0.000000149 -0.000000262 17 6 -0.000000087 -0.000000318 -0.000000496 18 6 -0.000000181 -0.000000596 -0.000000070 19 6 -0.000000322 -0.000001168 -0.000000590 20 6 -0.000000193 -0.000000517 -0.000000457 21 6 -0.000000267 -0.000000854 -0.000000519 22 6 -0.000000246 -0.000001002 -0.000000527 23 6 -0.000000356 -0.000000923 -0.000000462 24 6 -0.000000358 -0.000000667 -0.000000590 25 6 -0.000000124 -0.000000535 -0.000000365 26 6 0.000000249 0.000000491 0.000000157 27 6 0.000000224 0.000000588 0.000000170 28 6 0.000000215 0.000000872 0.000000195 29 6 0.000000354 0.000001000 0.000000379 30 6 0.000000260 0.000000879 0.000000424 31 6 0.000000091 0.000000703 0.000000145 32 1 0.000000079 -0.000000205 0.000000802 33 1 0.000000232 0.000000340 0.000000844 34 1 -0.000000108 -0.000000040 0.000000180 35 1 0.000000110 0.000000363 -0.000000018 36 1 -0.000000173 -0.000000582 -0.000000379 37 1 -0.000000270 -0.000000878 -0.000000366 38 1 -0.000000356 -0.000001205 -0.000000492 39 1 -0.000000221 -0.000000667 -0.000000510 40 1 -0.000000134 -0.000000374 -0.000000402 41 1 0.000000115 0.000000542 0.000000134 42 1 0.000000355 0.000001178 0.000000447 43 1 0.000000294 0.000000984 0.000000463 44 1 0.000000098 0.000000125 0.000000412 45 1 -0.000000028 -0.000000061 0.000000308 46 1 0.000000054 0.000000383 -0.000000414 47 1 0.000000039 0.000000384 -0.000000508 48 1 0.000000113 0.000000607 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000053 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 21 29 DE= 2.55D-11 DEPred=-1.20D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00401 0.00737 Eigenvalues --- 0.00945 0.00994 0.01273 0.01401 0.01634 Eigenvalues --- 0.01803 0.01888 0.02047 0.02078 0.02080 Eigenvalues --- 0.02139 0.02148 0.02174 0.02184 0.02190 Eigenvalues --- 0.02197 0.02211 0.02220 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02300 0.02403 Eigenvalues --- 0.02436 0.02500 0.03141 0.04594 0.04702 Eigenvalues --- 0.04817 0.05034 0.05402 0.05545 0.05600 Eigenvalues --- 0.05612 0.05903 0.06126 0.06666 0.07112 Eigenvalues --- 0.07397 0.08487 0.08731 0.09743 0.12689 Eigenvalues --- 0.15059 0.15298 0.15787 0.15878 0.15948 Eigenvalues --- 0.15991 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16016 0.16050 0.16116 0.16752 0.18154 Eigenvalues --- 0.19053 0.19519 0.20576 0.21714 0.22108 Eigenvalues --- 0.22289 0.22921 0.23068 0.23398 0.23863 Eigenvalues --- 0.24129 0.24483 0.24677 0.24918 0.24992 Eigenvalues --- 0.25029 0.25194 0.25737 0.25840 0.26439 Eigenvalues --- 0.27294 0.27626 0.29421 0.29846 0.30776 Eigenvalues --- 0.32507 0.33381 0.34448 0.34460 0.34545 Eigenvalues --- 0.34572 0.34689 0.34795 0.34855 0.35332 Eigenvalues --- 0.35419 0.35454 0.35476 0.35491 0.35496 Eigenvalues --- 0.35665 0.35860 0.35967 0.36507 0.36786 Eigenvalues --- 0.39756 0.40534 0.41111 0.41867 0.42408 Eigenvalues --- 0.43004 0.44055 0.45498 0.45728 0.46721 Eigenvalues --- 0.46792 0.46913 0.47299 0.47512 0.47662 Eigenvalues --- 0.48042 0.48188 0.49326 0.51527 0.52473 Eigenvalues --- 0.52732 0.54268 0.54293 0.56455 0.59550 Eigenvalues --- 0.63623 0.68331 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.70612190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06182148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.744802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974938 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378693 9.373295 -0.043535 4 8 0 1.081969 8.428587 4.470358 5 7 0 1.113420 11.198616 5.093701 6 7 0 2.112955 10.926791 5.956966 7 7 0 2.706315 12.604640 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762713 4.214033 11.975186 10 6 0 3.041594 11.794659 5.598152 11 6 0 1.484706 12.195796 4.270872 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360902 7.115036 3.454435 16 6 0 -1.473502 7.892411 5.806009 17 6 0 -2.183343 7.278054 8.048583 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694986 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114468 6.364951 10.059892 22 6 0 0.815827 5.791429 10.910034 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268805 5.362915 9.014385 25 6 0 1.328915 5.935775 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660367 29 6 0 0.325421 10.512478 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993758 11.848201 6.108803 33 1 0 0.841408 12.589008 3.495943 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733393 7.070425 8.955206 37 1 0 -1.028016 6.773331 10.479557 38 1 0 0.624585 5.739861 11.976440 39 1 0 3.197504 4.971864 8.612779 40 1 0 1.520082 5.989949 7.106784 41 1 0 1.956582 8.684925 2.416849 42 1 0 0.447562 10.832061 -0.976953 43 1 0 -1.582525 11.482808 0.372538 44 1 0 -0.939807 11.085912 4.832634 45 1 0 -0.256296 10.108681 6.144615 46 1 0 -0.477079 6.499356 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437622 3.888978 5.596776 2.839473 0.000000 6 N 5.918183 5.188617 6.204029 3.084470 1.348401 7 N 7.623474 5.338838 5.635643 4.481777 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686288 13.152307 9.015060 10.156673 10 C 7.200602 5.852151 6.175036 4.054934 2.080286 11 C 6.592667 4.030832 5.232575 3.793924 1.345090 12 C 4.083415 3.011655 5.823213 2.419771 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713131 3.807956 5.596436 2.953834 5.048276 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913610 18 C 2.540977 6.344313 8.776016 4.075627 5.330349 19 C 8.184337 11.569831 12.251694 7.980687 9.156946 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038116 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211670 11.211527 6.766887 7.989240 24 C 6.292575 9.302966 9.906621 5.608485 7.124751 25 C 4.977726 7.983205 8.967964 4.470134 6.101139 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076509 1.342097 4.031135 4.674178 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984181 6.927342 6.825310 4.780876 3.122297 33 H 6.780867 3.426217 5.023142 4.279773 2.135418 34 H 4.107565 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284073 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837482 37 H 4.420317 8.730379 11.362260 6.580454 7.292211 38 H 6.767612 10.808249 12.679059 7.986220 8.798242 39 H 7.118222 9.743075 9.745503 5.795176 7.449816 40 H 4.921006 7.362159 7.956841 3.617960 5.598936 41 H 6.556372 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987684 6.118053 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150874 2.310002 6.141867 3.358601 2.072824 45 H 3.490234 3.837740 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473417 2.616817 5.170677 47 H 3.463875 4.388758 6.571205 3.937271 5.953896 48 H 4.608626 3.471176 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165250 11.246005 7.628086 0.000000 10 C 1.320725 1.357187 5.721060 9.932396 0.000000 11 C 2.201814 1.320710 5.656398 11.324943 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732348 6.921332 3.169732 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888598 5.971334 17 C 6.012181 8.027271 2.305312 7.756419 7.328322 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230977 10.370675 6.482977 1.162281 9.083455 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527311 8.781607 3.730561 4.829838 7.703868 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175283 9.381426 5.086048 2.591316 8.147609 24 C 6.350497 8.512176 4.248106 3.509706 7.323605 25 C 5.516724 7.707617 2.867417 4.831874 6.624792 26 C 4.029904 4.367322 4.424534 11.343388 4.657592 27 C 4.405101 4.470039 5.182395 11.512817 4.780385 28 C 5.492082 5.049189 6.531706 12.827137 5.631158 29 C 6.183693 5.512567 7.205238 13.915920 6.307435 30 C 5.923177 5.425253 6.685441 13.785935 6.214358 31 C 4.914942 4.873021 5.359981 12.565628 5.439388 32 H 2.099875 2.149909 6.339084 9.630595 1.081780 33 H 3.230547 2.148194 6.152338 12.270771 3.145010 34 H 3.233824 5.008848 1.918665 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880995 8.917267 3.349076 7.712241 8.181606 37 H 6.897155 9.108573 4.071663 5.633649 8.099603 38 H 8.084154 10.316576 5.833853 3.489413 9.120585 39 H 6.609897 8.654988 4.888187 3.492786 7.460752 40 H 5.103527 7.185880 2.519628 5.646646 6.187538 41 H 4.193190 4.530807 4.925960 10.705737 4.579125 42 H 7.131742 6.238968 8.278720 14.917991 7.133555 43 H 6.719491 6.099573 7.446000 14.697895 6.984753 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513536 4.184655 2.758888 9.213842 3.743958 46 H 5.629795 6.947301 2.986553 9.629678 6.653496 47 H 6.630696 7.912300 3.468101 10.536595 7.734314 48 H 6.079513 6.931707 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812764 3.912265 4.670030 18 C 6.663249 4.379509 4.266000 3.667915 4.343604 19 C 10.363291 8.961946 8.923800 8.915194 9.256440 20 C 7.376894 5.359675 5.278813 4.930375 5.474305 21 C 8.370714 6.405216 6.525330 6.142851 6.763748 22 C 9.248880 7.484371 7.591475 7.340464 7.878835 23 C 9.245333 7.672712 7.624174 7.538421 7.927534 24 C 8.354878 6.826165 6.591804 6.594008 6.867149 25 C 7.378079 5.627201 5.336131 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534599 2.995493 27 C 3.712763 3.581058 2.532266 3.619931 3.662262 28 C 4.377265 4.721314 3.806759 4.767250 4.655943 29 C 4.688089 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392171 3.848247 4.420256 4.636863 31 C 3.670337 3.108360 2.562048 3.123348 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623707 33 H 1.081186 2.857921 3.577796 4.862020 5.900531 34 H 4.372495 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124332 5.740304 5.872064 4.948582 5.669586 37 H 8.617695 6.560477 6.818299 6.309479 7.041300 38 H 10.089335 8.347517 8.554446 8.272134 8.857643 39 H 8.600641 7.281849 6.932493 7.069984 7.209768 40 H 6.823209 5.136266 4.616794 4.606913 4.785973 41 H 3.998285 3.821011 2.723475 3.860209 3.814031 42 H 5.520427 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697481 5.095206 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058081 4.217811 2.780722 2.167664 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983548 8.547985 12.907240 9.543143 30 C 5.868355 8.212472 7.959488 12.726234 9.090406 31 C 4.526732 6.850620 6.606917 11.485193 7.761881 32 H 6.755064 7.924996 7.037816 8.875343 7.129691 33 H 5.723044 7.621147 7.213003 11.279484 8.074445 34 H 2.433736 4.182066 3.166856 7.099152 3.777696 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777952 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638102 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772833 8.661210 13.620063 9.866842 44 H 3.380937 5.136973 5.004842 9.877477 6.125020 45 H 2.551097 3.918042 3.530341 8.123072 4.475485 46 H 2.764025 4.794098 4.184390 8.566090 5.079598 47 H 2.689798 4.480957 4.392636 9.427236 5.577713 48 H 3.434259 5.704088 5.399930 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919017 6.708081 27 C 8.699062 9.606957 9.361170 8.138789 7.053648 28 C 10.081866 10.990138 10.720331 9.476313 8.415474 29 C 10.842400 11.850330 11.706963 10.517741 9.375591 30 C 10.324182 11.431936 11.451326 10.356734 9.125760 31 C 8.970231 10.101687 10.182172 9.139730 7.877113 32 H 7.909150 8.356767 8.081557 7.312784 6.805708 33 H 9.096044 10.058652 10.111664 9.203645 8.147074 34 H 5.108787 6.001954 5.846325 4.728040 3.535711 35 H 6.800743 8.070118 8.398167 7.541142 6.166372 36 H 2.928616 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393289 6.409455 42 H 11.919853 12.916813 12.744681 11.534961 10.414689 43 H 11.054070 12.214038 12.316563 11.267979 10.004394 44 H 7.091747 8.249157 8.559218 7.780419 6.544216 45 H 5.418950 6.518998 6.815084 6.093768 4.902957 46 H 6.434931 7.421303 7.300127 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120458 5.809586 48 H 7.826724 8.928721 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440115 7.206129 7.217654 33 H 3.136284 3.644307 4.053004 4.054679 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294988 8.308511 9.595730 10.023719 9.207846 37 H 8.336887 9.143951 10.513537 11.160259 10.517635 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141686 8.176632 9.460162 10.594236 10.575126 40 H 5.886800 6.115959 7.455498 8.464837 8.307023 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734629 5.440586 5.223460 47 H 4.004872 4.723969 5.637177 5.958869 5.405159 48 H 2.663115 3.187380 3.925211 4.234873 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431994 4.999039 4.948893 0.000000 35 H 2.827373 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728329 8.546199 5.224230 5.204020 37 H 9.140560 8.371141 9.278346 5.638607 6.814367 38 H 11.037105 9.115498 10.903057 7.026462 8.939473 39 H 9.435260 7.361245 9.473863 5.014777 8.079275 40 H 7.117543 6.436937 7.552904 2.747229 5.623716 41 H 3.368710 5.271331 4.201180 3.168953 4.519356 42 H 3.389584 7.988491 4.821698 6.929528 6.058659 43 H 2.135534 8.008320 4.105458 6.553393 4.570351 44 H 2.801737 5.152646 2.686777 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396645 6.232339 2.647489 3.061983 47 H 4.426497 8.581571 6.823103 3.881604 2.514065 48 H 3.065149 7.872424 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807342 10.091253 7.329138 5.426686 42 H 11.086756 12.243457 13.919491 11.570093 9.483837 43 H 9.718838 11.164160 13.134052 11.538745 9.227553 44 H 6.027992 7.105904 9.058783 8.293878 6.098496 45 H 4.823529 5.523752 7.339804 6.663892 4.587509 46 H 5.805578 6.870573 8.446512 6.371674 4.036135 47 H 5.371659 6.958675 8.857629 7.539991 5.153650 48 H 6.700754 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762472 4.400699 47 H 4.892263 6.873388 5.985405 4.909548 4.820882 48 H 3.550012 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898765327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3334. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3334. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000174 -0.000000255 2 9 0.000000201 0.000000531 0.000000327 3 9 0.000000291 0.000000953 0.000000233 4 8 0.000000050 0.000000121 0.000000095 5 7 0.000000033 -0.000000074 0.000000597 6 7 -0.000000016 -0.000000028 0.000000417 7 7 0.000000365 0.000000073 0.000000964 8 7 -0.000000073 -0.000000229 -0.000000319 9 7 -0.000000428 -0.000001271 -0.000000671 10 6 0.000000084 -0.000000022 0.000000712 11 6 0.000000083 0.000000124 0.000000760 12 6 0.000000034 0.000000113 0.000000339 13 6 0.000000021 0.000000245 0.000000032 14 6 0.000000019 0.000000241 -0.000000134 15 6 0.000000090 0.000000464 -0.000000331 16 6 0.000000046 0.000000044 -0.000000114 17 6 -0.000000229 -0.000000457 -0.000000290 18 6 -0.000000114 -0.000000269 -0.000000413 19 6 -0.000000304 -0.000001154 -0.000000533 20 6 -0.000000188 -0.000000632 -0.000000371 21 6 -0.000000265 -0.000000823 -0.000000381 22 6 -0.000000354 -0.000001033 -0.000000480 23 6 -0.000000278 -0.000000965 -0.000000539 24 6 -0.000000182 -0.000000702 -0.000000456 25 6 -0.000000237 -0.000000507 -0.000000481 26 6 0.000000099 0.000000522 0.000000196 27 6 0.000000155 0.000000627 0.000000197 28 6 0.000000237 0.000000860 0.000000297 29 6 0.000000286 0.000000999 0.000000352 30 6 0.000000264 0.000000889 0.000000388 31 6 0.000000222 0.000000629 0.000000358 32 1 0.000000019 -0.000000208 0.000000756 33 1 0.000000143 0.000000374 0.000000697 34 1 0.000000040 -0.000000012 -0.000000102 35 1 0.000000055 0.000000296 -0.000000045 36 1 -0.000000206 -0.000000577 -0.000000416 37 1 -0.000000270 -0.000000911 -0.000000393 38 1 -0.000000364 -0.000001220 -0.000000501 39 1 -0.000000224 -0.000000638 -0.000000533 40 1 -0.000000129 -0.000000304 -0.000000429 41 1 0.000000145 0.000000517 0.000000089 42 1 0.000000341 0.000001188 0.000000422 43 1 0.000000300 0.000000989 0.000000455 44 1 0.000000083 0.000000175 0.000000413 45 1 0.000000029 -0.000000131 0.000000256 46 1 0.000000029 0.000000352 -0.000000406 47 1 0.000000032 0.000000408 -0.000000479 48 1 0.000000112 0.000000609 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000458 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 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 21 30 DE= -2.05D-11 DEPred=-9.74D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00316 0.00324 0.00401 0.00728 Eigenvalues --- 0.00935 0.00992 0.01272 0.01416 0.01636 Eigenvalues --- 0.01803 0.01888 0.02046 0.02078 0.02080 Eigenvalues --- 0.02139 0.02147 0.02172 0.02184 0.02191 Eigenvalues --- 0.02198 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02299 0.02401 Eigenvalues --- 0.02435 0.02499 0.03140 0.04588 0.04706 Eigenvalues --- 0.04805 0.05037 0.05386 0.05541 0.05606 Eigenvalues --- 0.05646 0.05862 0.06127 0.06670 0.07140 Eigenvalues --- 0.07355 0.08489 0.08737 0.09746 0.12687 Eigenvalues --- 0.15009 0.15303 0.15758 0.15876 0.15949 Eigenvalues --- 0.15989 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16016 0.16051 0.16118 0.16764 0.18058 Eigenvalues --- 0.19042 0.19522 0.20679 0.21631 0.22104 Eigenvalues --- 0.22260 0.22910 0.23072 0.23399 0.23870 Eigenvalues --- 0.24133 0.24506 0.24689 0.24921 0.24994 Eigenvalues --- 0.25030 0.25202 0.25738 0.25843 0.26435 Eigenvalues --- 0.27301 0.27630 0.29427 0.29845 0.30769 Eigenvalues --- 0.32508 0.33388 0.34448 0.34463 0.34548 Eigenvalues --- 0.34574 0.34689 0.34796 0.34880 0.35331 Eigenvalues --- 0.35419 0.35454 0.35478 0.35491 0.35497 Eigenvalues --- 0.35665 0.35860 0.35967 0.36508 0.36790 Eigenvalues --- 0.39733 0.40549 0.41099 0.41870 0.42410 Eigenvalues --- 0.43014 0.44022 0.45503 0.45736 0.46721 Eigenvalues --- 0.46777 0.46915 0.47277 0.47509 0.47664 Eigenvalues --- 0.48041 0.48183 0.49402 0.51444 0.52376 Eigenvalues --- 0.52838 0.54214 0.54301 0.56438 0.59540 Eigenvalues --- 0.63630 0.68276 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.60122681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04668565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 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0.00000 0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-9.206133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974929 6.691585 2 9 0 -2.003625 10.810994 2.800690 3 9 0 2.378679 9.373280 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113428 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706341 12.604616 4.562064 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762720 4.214047 11.975187 10 6 0 3.041601 11.794647 5.598166 11 6 0 1.484732 12.195778 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055895 9.193768 4.179899 14 6 0 -1.351455 8.339807 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892417 5.806011 17 6 0 -2.183348 7.278044 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364922 10.059888 22 6 0 0.815814 5.791402 10.910030 23 6 0 2.015231 5.285477 10.389869 24 6 0 2.268822 5.362954 9.014390 25 6 0 1.328930 5.935810 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180764 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848188 6.108828 33 1 0 0.841447 12.588984 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733400 7.070408 8.955200 37 1 0 -1.028044 6.773274 10.479551 38 1 0 0.624561 5.739810 11.976433 39 1 0 3.197535 4.971931 8.612787 40 1 0 1.520109 5.990009 7.106793 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447551 10.832053 -0.976958 43 1 0 -1.582529 11.482810 0.372538 44 1 0 -0.939800 11.085924 4.832630 45 1 0 -0.256298 10.108689 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509399 3.634596 48 1 0 -1.361431 7.422667 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437634 3.888981 5.596782 2.839467 0.000000 6 N 5.918186 5.188620 6.204053 3.084474 1.348401 7 N 7.623488 5.338848 5.635645 4.481762 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015058 10.156661 10 C 7.200607 5.852158 6.175059 4.054930 2.080287 11 C 6.592685 4.030840 5.232564 3.793906 1.345090 12 C 4.083428 3.011652 5.823215 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713122 3.807955 5.596430 2.953835 5.048274 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978926 5.913620 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251692 7.980686 9.156936 20 C 3.980199 7.628678 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832608 6.077258 7.038135 22 C 6.070202 9.945198 11.629839 6.963833 7.947087 23 C 6.760150 10.211669 11.211525 6.766886 7.989232 24 C 6.292576 9.302958 9.906610 5.608473 7.124721 25 C 4.977727 7.983196 8.967952 4.470122 6.101109 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645977 3.656091 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682952 32 H 7.984183 6.927350 6.825343 4.780876 3.122297 33 H 6.780891 3.426227 5.023109 4.279750 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221729 35 H 2.841472 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837495 37 H 4.420316 8.730398 11.362275 6.580472 7.292250 38 H 6.767612 10.808263 12.679071 7.986233 8.798268 39 H 7.118223 9.743059 9.745483 5.795156 7.449768 40 H 4.921008 7.362141 7.956818 3.617932 5.598882 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987685 6.118060 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150896 2.309998 6.141865 3.358601 2.072825 45 H 3.490247 3.837734 6.765884 2.723382 2.041690 46 H 4.206332 4.649649 5.473410 2.616819 5.170675 47 H 3.463861 4.388757 6.571198 3.937272 5.953894 48 H 4.608618 3.471175 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165233 11.245976 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932367 0.000000 11 C 2.201813 1.320710 5.656390 11.324923 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720846 15 C 5.732351 6.921327 3.169734 10.357150 6.773209 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012181 8.027280 2.305312 7.756420 7.328323 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230960 10.370648 6.482977 1.162281 9.083429 20 C 5.612492 7.850205 2.461056 5.390269 6.832280 21 C 6.527324 8.781623 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175268 9.381404 5.086048 2.591316 8.147585 24 C 6.350459 8.512126 4.248104 3.509707 7.323554 25 C 5.516685 7.707570 2.867414 4.831875 6.624744 26 C 4.029916 4.367323 4.424533 11.343386 4.657602 27 C 4.405120 4.470038 5.182393 11.512816 4.780401 28 C 5.492104 5.049193 6.531704 12.827136 5.631178 29 C 6.183712 5.512577 7.205237 13.915919 6.307457 30 C 5.923191 5.425265 6.685440 13.785934 6.214376 31 C 4.914952 4.873030 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339069 9.630559 1.081780 33 H 3.230546 2.148194 6.152332 12.270754 3.145011 34 H 3.233823 5.008832 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880997 8.917280 3.349076 7.712243 8.181610 37 H 6.897187 9.108613 4.071668 5.633649 8.099637 38 H 8.084175 10.316600 5.833856 3.489412 9.120604 39 H 6.609840 8.654912 4.888184 3.492787 7.460678 40 H 5.103464 7.185806 2.519622 5.646647 6.187464 41 H 4.193211 4.530801 4.925958 10.705736 4.579139 42 H 7.131762 6.238980 8.278718 14.917990 7.133578 43 H 6.719503 6.099588 7.445999 14.697894 6.984770 44 H 3.257112 3.959038 4.083498 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629799 6.947292 2.986556 9.629683 6.653496 47 H 6.630697 7.912296 3.468104 10.536601 7.734312 48 H 6.079518 6.931703 4.176627 11.319181 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912265 4.670023 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363274 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359680 5.278815 4.930375 5.474306 21 C 8.370734 6.405238 6.525341 6.142855 6.763745 22 C 9.248894 7.484388 7.591485 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927537 24 C 8.354839 6.826150 6.591794 6.594007 6.867157 25 C 7.378042 5.627185 5.336120 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360861 4.392170 3.848246 4.420255 4.636860 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624355 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872069 4.948581 5.669578 37 H 8.617738 6.560513 6.818319 6.309485 7.041294 38 H 10.089363 8.347543 8.554460 8.272138 8.857639 39 H 8.600580 7.281822 6.932475 7.069980 7.209779 40 H 6.823146 5.136232 4.616770 4.606908 4.785987 41 H 3.998270 3.821014 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172838 6.060029 43 H 5.011322 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058070 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288323 6.759536 27 C 4.869349 7.232395 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547984 12.907239 9.543143 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850624 6.606919 11.485192 7.761882 32 H 6.755056 7.924993 7.037804 8.875309 7.129672 33 H 5.723047 7.621167 7.213008 11.279470 8.074444 34 H 2.433735 4.182068 3.166857 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513481 8.772836 8.661212 13.620062 9.866843 44 H 3.380946 5.136993 5.004853 9.877480 6.125029 45 H 2.551098 3.918057 3.530349 8.123075 4.475492 46 H 2.764023 4.794090 4.184388 8.566095 5.079599 47 H 2.689797 4.480947 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919007 6.708070 27 C 8.699071 9.606965 9.361169 8.138778 7.053636 28 C 10.081875 10.990146 10.720330 9.476303 8.415463 29 C 10.842409 11.850338 11.706962 10.517732 9.375581 30 C 10.324192 11.431945 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139721 7.877103 32 H 7.909155 8.356766 8.081526 7.312725 6.805654 33 H 9.096067 10.058669 10.111653 9.203609 8.147041 34 H 5.108797 6.001962 5.846325 4.728030 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916821 12.744680 11.534951 10.414679 43 H 11.054080 12.214046 12.316563 11.267970 10.004385 44 H 7.091773 8.249178 8.559223 7.780409 6.544205 45 H 5.418975 6.519018 6.815088 6.093755 4.902942 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773288 7.928653 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440143 7.206156 7.217675 33 H 3.136266 3.644278 4.052975 4.054660 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336905 9.143968 10.513554 11.160276 10.517653 38 H 10.053596 10.631719 12.017026 12.847764 12.383282 39 H 8.141668 8.176613 9.460143 10.594218 10.575109 40 H 5.886778 6.115935 7.455476 8.464816 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044925 45 H 3.459632 4.486917 5.711447 6.133839 5.429305 46 H 3.321230 3.652121 4.734624 5.440581 5.223457 47 H 4.004869 4.723963 5.637171 5.958863 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999032 4.948875 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728327 8.546225 5.224233 5.204019 37 H 9.140579 8.371170 9.278394 5.638623 6.814374 38 H 11.037119 9.115513 10.903088 7.026474 8.939477 39 H 9.435243 7.361161 9.473805 5.014760 8.079271 40 H 7.117523 6.436858 7.552844 2.747200 5.623711 41 H 3.368710 5.271352 4.201149 3.168952 4.519356 42 H 3.389585 7.988522 4.821680 6.929527 6.058659 43 H 2.135534 8.008340 4.105458 6.553392 4.570351 44 H 2.801734 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551829 3.022911 46 H 4.247162 7.396647 6.232322 2.647492 3.061983 47 H 4.426494 8.581571 6.823096 3.881606 2.514063 48 H 3.065146 7.872430 5.721162 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807359 10.091266 7.329118 5.426661 42 H 11.086757 12.243474 13.919504 11.570075 9.483817 43 H 9.718842 11.164179 13.134065 11.538728 9.227535 44 H 6.028014 7.105945 9.058813 8.293856 6.098468 45 H 4.823546 5.523792 7.339833 6.663867 4.587476 46 H 5.805568 6.870565 8.446507 6.371688 4.036152 47 H 5.371647 6.958659 8.857619 7.540011 5.153675 48 H 6.700747 8.106606 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523608 0.000000 45 H 4.562913 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396251 6.058945 4.762475 4.400700 47 H 4.892257 6.873382 5.985402 4.909552 4.820880 48 H 3.550007 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899920248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2449 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3250 380. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000000156 -0.000000121 2 9 0.000000145 0.000000564 0.000000302 3 9 0.000000228 0.000000995 0.000000266 4 8 0.000000089 0.000000203 -0.000000239 5 7 0.000000023 0.000000045 0.000000480 6 7 0.000000109 -0.000000171 0.000000779 7 7 -0.000000074 0.000000100 0.000000875 8 7 -0.000000026 -0.000000069 -0.000000331 9 7 -0.000000376 -0.000001297 -0.000000616 10 6 0.000000084 -0.000000163 0.000000523 11 6 0.000000246 0.000000337 0.000000725 12 6 0.000000202 0.000000039 0.000000267 13 6 0.000000154 0.000000297 0.000000192 14 6 0.000000123 0.000000120 -0.000000100 15 6 -0.000000021 0.000000380 -0.000000301 16 6 -0.000000190 -0.000000110 -0.000000281 17 6 -0.000000157 -0.000000310 -0.000000482 18 6 -0.000000241 -0.000000565 -0.000000054 19 6 -0.000000575 -0.000001010 -0.000000816 20 6 -0.000000176 -0.000000532 -0.000000445 21 6 -0.000000263 -0.000000859 -0.000000424 22 6 -0.000000098 -0.000001067 -0.000000570 23 6 -0.000000254 -0.000000986 -0.000000388 24 6 -0.000000351 -0.000000702 -0.000000392 25 6 -0.000000066 -0.000000566 -0.000000385 26 6 0.000000221 0.000000506 0.000000162 27 6 0.000000233 0.000000590 0.000000159 28 6 0.000000213 0.000000882 0.000000186 29 6 0.000000343 0.000000997 0.000000394 30 6 0.000000275 0.000000872 0.000000414 31 6 0.000000097 0.000000703 0.000000148 32 1 0.000000046 -0.000000219 0.000000790 33 1 0.000000202 0.000000353 0.000000826 34 1 -0.000000096 -0.000000031 0.000000145 35 1 0.000000108 0.000000358 -0.000000019 36 1 -0.000000166 -0.000000577 -0.000000389 37 1 -0.000000272 -0.000000860 -0.000000373 38 1 -0.000000367 -0.000001179 -0.000000525 39 1 -0.000000262 -0.000000663 -0.000000529 40 1 -0.000000146 -0.000000376 -0.000000429 41 1 0.000000121 0.000000537 0.000000137 42 1 0.000000354 0.000001179 0.000000450 43 1 0.000000296 0.000000982 0.000000464 44 1 0.000000093 0.000000130 0.000000411 45 1 -0.000000029 -0.000000076 0.000000322 46 1 0.000000057 0.000000377 -0.000000412 47 1 0.000000046 0.000000392 -0.000000506 48 1 0.000000114 0.000000607 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000463 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 0.000000063 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 21 31 DE= 3.23D-11 DEPred=-9.21D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00326 0.00410 0.00743 Eigenvalues --- 0.00954 0.00984 0.01274 0.01402 0.01635 Eigenvalues --- 0.01803 0.01890 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02150 0.02173 0.02184 0.02191 Eigenvalues --- 0.02197 0.02210 0.02220 0.02225 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02301 0.02404 Eigenvalues --- 0.02434 0.02499 0.03145 0.04600 0.04702 Eigenvalues --- 0.04827 0.05035 0.05406 0.05542 0.05577 Eigenvalues --- 0.05606 0.05924 0.06142 0.06673 0.07109 Eigenvalues --- 0.07398 0.08483 0.08717 0.09748 0.12682 Eigenvalues --- 0.15028 0.15295 0.15787 0.15881 0.15946 Eigenvalues --- 0.15982 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16017 0.16052 0.16121 0.16767 0.18216 Eigenvalues --- 0.19039 0.19458 0.20494 0.21739 0.22107 Eigenvalues --- 0.22301 0.22913 0.23052 0.23404 0.23859 Eigenvalues --- 0.24125 0.24487 0.24691 0.24917 0.24993 Eigenvalues --- 0.25034 0.25190 0.25737 0.25876 0.26428 Eigenvalues --- 0.27258 0.27649 0.29428 0.29852 0.30748 Eigenvalues --- 0.32541 0.33443 0.34443 0.34465 0.34548 Eigenvalues --- 0.34571 0.34693 0.34796 0.34888 0.35332 Eigenvalues --- 0.35419 0.35454 0.35475 0.35492 0.35497 Eigenvalues --- 0.35666 0.35862 0.35968 0.36504 0.36853 Eigenvalues --- 0.39745 0.40612 0.41016 0.41833 0.42409 Eigenvalues --- 0.42999 0.44030 0.45491 0.45746 0.46751 Eigenvalues --- 0.46840 0.46940 0.47260 0.47505 0.47663 Eigenvalues --- 0.48044 0.48192 0.49358 0.51471 0.52431 Eigenvalues --- 0.52689 0.54256 0.54267 0.56459 0.59504 Eigenvalues --- 0.63500 0.68340 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.57477851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04684337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00003 0.00003 -2.65785 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91761 D31 3.03480 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13499 D33 3.04758 0.00000 0.00000 0.00001 0.00001 3.04759 D34 -1.11839 0.00000 0.00000 0.00001 0.00001 -1.11839 D35 0.99499 0.00000 0.00000 0.00001 0.00001 0.99499 D36 -1.14696 0.00000 0.00000 0.00001 0.00001 -1.14695 D37 0.97025 -0.00000 0.00000 0.00001 0.00001 0.97025 D38 3.08363 0.00000 0.00000 0.00001 0.00001 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01532 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00002 -0.00002 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00001 -0.00001 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00002 -0.00002 -1.77278 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0.01420 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000031 0.000004 NO Predicted change in Energy=-2.064351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963634 7.974941 6.691587 2 9 0 -2.003626 10.810983 2.800687 3 9 0 2.378698 9.373302 -0.043533 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198617 5.093701 6 7 0 2.112956 10.926790 5.956959 7 7 0 2.706303 12.604651 4.562067 8 7 0 -0.487936 7.381303 6.489929 9 7 0 3.762710 4.214027 11.975187 10 6 0 3.041590 11.794665 5.598147 11 6 0 1.484694 12.195805 4.270877 12 6 0 -0.111033 10.433424 5.112743 13 6 0 -0.055892 9.193762 4.179899 14 6 0 -1.351449 8.339796 4.376188 15 6 0 -1.360898 7.115032 3.454434 16 6 0 -1.473500 7.892408 5.806007 17 6 0 -2.183341 7.278059 8.048583 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979411 4.694981 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114461 6.364966 10.059894 22 6 0 0.815834 5.791442 10.910037 23 6 0 2.015225 5.285465 10.389868 24 6 0 2.268796 5.362896 9.014383 25 6 0 1.328908 5.935758 8.172654 26 6 0 0.064174 9.648491 2.730734 27 6 0 1.180775 9.295847 1.972501 28 6 0 1.292598 9.728456 0.660368 29 6 0 0.325424 10.512481 0.051789 30 6 0 -0.793233 10.871531 0.796052 31 6 0 -0.902958 10.438550 2.106961 32 1 0 3.993756 11.848207 6.108795 33 1 0 0.841392 12.589019 3.495953 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211838 8.971949 4.139190 36 1 0 -2.733391 7.070432 8.955208 37 1 0 -1.028002 6.773359 10.479560 38 1 0 0.624597 5.739887 11.976444 39 1 0 3.197489 4.971833 8.612776 40 1 0 1.520069 5.989921 7.106781 41 1 0 1.956585 8.684928 2.416850 42 1 0 0.447565 10.832066 -0.976951 43 1 0 -1.582524 11.482807 0.372539 44 1 0 -0.939810 11.085907 4.832636 45 1 0 -0.256296 10.108677 6.144615 46 1 0 -0.477075 6.499353 3.636592 47 1 0 -2.252734 6.509385 3.634590 48 1 0 -1.361417 7.422655 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637518 4.240817 4.790532 0.000000 5 N 5.437616 3.888975 5.596774 2.839475 0.000000 6 N 5.918181 5.188614 6.204018 3.084467 1.348401 7 N 7.623468 5.338833 5.635645 4.481784 2.190172 8 N 2.553851 5.260278 7.407548 2.764068 4.368715 9 N 9.343693 12.686288 13.152309 9.015061 10.156678 10 C 7.200599 5.852147 6.175029 4.054936 2.080286 11 C 6.592659 4.030828 5.232580 3.793932 1.345090 12 C 4.083408 3.011655 5.823212 2.419772 1.444008 13 C 4.031013 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875038 2.436860 3.842297 15 C 3.713135 3.807957 5.596439 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328844 9.522846 4.978923 5.913605 18 C 2.540977 6.344311 8.776017 4.075627 5.330348 19 C 8.184336 11.569831 12.251696 7.980688 9.156951 20 C 3.980199 7.628676 9.475722 4.753257 6.040097 21 C 4.696308 8.719639 10.832597 6.077244 7.038107 22 C 6.070203 9.945185 11.629830 6.963822 7.947066 23 C 6.760149 10.211669 11.211529 6.766888 7.989244 24 C 6.292574 9.302971 9.906628 5.608491 7.124766 25 C 4.977725 7.983210 8.967971 4.470142 6.101154 26 C 5.258968 2.373200 3.623438 2.355922 3.014533 27 C 6.417998 3.622422 2.346361 2.645977 3.656085 28 C 7.587221 4.076508 1.342097 4.031135 4.674175 29 C 7.832237 3.615248 2.350053 4.943555 5.149038 30 C 6.917963 2.342494 3.607040 4.794257 4.712970 31 C 5.597727 1.353304 4.065543 3.683143 3.682945 32 H 7.984179 6.927338 6.825299 4.780877 3.122297 33 H 6.780856 3.426213 5.023157 4.279783 2.135418 34 H 4.107565 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238951 10.602546 6.042801 6.837476 37 H 4.420318 8.730369 11.362253 6.580446 7.292192 38 H 6.767613 10.808242 12.679054 7.986214 8.798229 39 H 7.118221 9.743083 9.745514 5.795187 7.449839 40 H 4.921005 7.362168 7.956852 3.617975 5.598962 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118050 43 H 7.358190 2.554325 4.507151 5.763673 5.444100 44 H 4.150864 2.310001 6.141867 3.358601 2.072824 45 H 3.490228 3.837741 6.765881 2.723381 2.041691 46 H 4.206345 4.649651 5.473421 2.616817 5.170678 47 H 3.463881 4.388758 6.571208 3.937271 5.953896 48 H 4.608629 3.471177 4.877814 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429353 6.418970 0.000000 9 N 9.165257 11.246018 7.628085 0.000000 10 C 1.320725 1.357187 5.721065 9.932407 0.000000 11 C 2.201814 1.320710 5.656402 11.324951 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296245 4.405671 2.967812 10.007297 4.286085 14 C 4.603638 5.889728 2.476341 10.045963 5.720848 15 C 5.732346 6.921336 3.169731 10.357143 6.773210 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012180 8.027267 2.305312 7.756418 7.328320 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230984 10.370686 6.482976 1.162281 9.083467 20 C 5.612505 7.850221 2.461056 5.390268 6.832300 21 C 6.527304 8.781599 3.730560 4.829838 7.703861 22 C 7.251710 9.502126 4.874918 3.508114 8.319185 23 C 7.175289 9.381436 5.086048 2.591315 8.147619 24 C 6.350515 8.512200 4.248107 3.509706 7.323628 25 C 5.516742 7.707639 2.867418 4.831874 6.624814 26 C 4.029898 4.367323 4.424535 11.343388 4.657588 27 C 4.405093 4.470042 5.182396 11.512819 4.780380 28 C 5.492073 5.049190 6.531707 12.827139 5.631151 29 C 6.183684 5.512565 7.205239 13.915921 6.307428 30 C 5.923171 5.425249 6.685442 13.785936 6.214352 31 C 4.914937 4.873019 5.359982 12.565628 5.439383 32 H 2.099875 2.149909 6.339090 9.630610 1.081780 33 H 3.230547 2.148194 6.152341 12.270778 3.145010 34 H 3.233824 5.008855 1.918667 8.161367 4.367776 35 H 5.082276 6.128903 3.320838 10.942390 6.139608 36 H 6.880993 8.917261 3.349076 7.712240 8.181603 37 H 6.897139 9.108552 4.071661 5.633649 8.099585 38 H 8.084143 10.316563 5.833852 3.489412 9.120573 39 H 6.609924 8.655023 4.888189 3.492785 7.460786 40 H 5.103556 7.185915 2.519630 5.646646 6.187573 41 H 4.193181 4.530812 4.925961 10.705739 4.579121 42 H 7.131733 6.238965 8.278721 14.917992 7.133546 43 H 6.719485 6.099567 7.446000 14.697895 6.984745 44 H 3.257116 3.959032 4.083491 10.970527 4.115810 45 H 2.513539 4.184655 2.758888 9.213841 3.743959 46 H 5.629792 6.947306 2.986551 9.629676 6.653498 47 H 6.630695 7.912303 3.468100 10.536593 7.734314 48 H 6.079509 6.931709 4.176624 11.319175 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880325 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965416 2.519397 1.503142 2.479292 17 C 7.204844 4.782254 4.812762 3.912265 4.670032 18 C 6.663248 4.379506 4.265999 3.667915 4.343605 19 C 10.363298 8.961946 8.923800 8.915194 9.256438 20 C 7.376897 5.359673 5.278813 4.930375 5.474305 21 C 8.370705 6.405206 6.525325 6.142850 6.763750 22 C 9.248874 7.484363 7.591472 7.340463 7.878837 23 C 9.245340 7.672712 7.624174 7.538421 7.927533 24 C 8.354897 6.826173 6.591809 6.594010 6.867146 25 C 7.378097 5.627210 5.336137 5.232291 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995494 27 C 3.712769 3.581057 2.532266 3.619932 3.662264 28 C 4.377269 4.721314 3.806759 4.767251 4.655945 29 C 4.688090 5.080355 4.350369 5.121805 5.095520 30 C 4.360856 4.392170 3.848247 4.420256 4.636865 31 C 3.670336 3.108360 2.562048 3.123348 3.615406 32 H 3.129562 4.454551 5.212137 6.624357 7.623706 33 H 1.081186 2.857921 3.577802 4.862022 5.900536 34 H 4.372501 2.655412 1.921994 2.478138 3.071390 35 H 4.906621 2.738083 2.167708 1.093643 2.154328 36 H 8.124324 5.740297 5.872061 4.948582 5.669589 37 H 8.617674 6.560460 6.818290 6.309476 7.041304 38 H 10.089321 8.347504 8.554439 8.272132 8.857645 39 H 8.600670 7.281863 6.932501 7.069986 7.209764 40 H 6.823239 5.136283 4.616805 4.606915 4.785968 41 H 3.998293 3.821011 2.723475 3.860209 3.814033 42 H 5.520428 6.128240 5.434207 6.172841 6.060037 43 H 5.011311 5.073069 4.697481 5.095206 5.350201 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058087 4.217811 2.780723 2.167664 1.092422 47 H 6.834370 4.708494 3.511319 2.170873 1.092995 48 H 5.861872 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429034 2.798954 24 C 5.540477 4.941876 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240977 5.751540 10.288325 6.759536 27 C 4.869352 7.232394 6.549338 10.522923 7.366382 28 C 6.123722 8.524806 7.901938 11.858105 8.746120 29 C 6.573579 8.983547 8.547985 12.907241 9.543144 30 C 5.868355 8.212470 7.959487 12.726235 9.090406 31 C 4.526731 6.850617 6.606916 11.485193 7.761881 32 H 6.755066 7.924997 7.037820 8.875357 7.129698 33 H 5.723043 7.621139 7.213001 11.279491 8.074446 34 H 2.433736 4.182066 3.166856 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938794 37 H 4.826265 2.738463 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032560 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901163 42 H 7.638102 10.050518 9.624705 13.925187 10.613750 43 H 6.513481 8.772830 8.661209 13.620063 9.866842 44 H 3.380934 5.136964 5.004837 9.877476 6.125016 45 H 2.551096 3.918035 3.530337 8.123071 4.475482 46 H 2.764024 4.794100 4.184390 8.566088 5.079598 47 H 2.689798 4.480962 4.392638 9.427235 5.577713 48 H 3.434260 5.704090 5.399931 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074293 9.028008 7.919023 6.708087 27 C 8.699059 9.606955 9.361172 8.138796 7.053654 28 C 10.081863 10.990136 10.720332 9.476320 8.415481 29 C 10.842396 11.850327 11.706964 10.517748 9.375597 30 C 10.324177 11.431933 11.451327 10.356739 9.125766 31 C 8.970226 10.101683 10.182172 9.139735 7.877118 32 H 7.909145 8.356765 8.081569 7.312810 6.805732 33 H 9.096033 10.058645 10.111669 9.203662 8.147091 34 H 5.108784 6.001952 5.846326 4.728046 3.535718 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044766 8.667688 7.393296 6.409462 42 H 11.919849 12.916810 12.744682 11.534967 10.414695 43 H 11.054065 12.214033 12.316564 11.267983 10.004399 44 H 7.091736 8.249148 8.559217 7.780425 6.544222 45 H 5.418939 6.518989 6.815083 6.093775 4.902965 46 H 6.434933 7.421304 7.300125 6.144264 4.914781 47 H 6.773301 7.928662 8.083765 7.120453 5.809581 48 H 7.826726 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615722 6.440105 7.206119 7.217645 33 H 3.136293 3.644320 4.053017 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294986 8.308511 9.595730 10.023717 9.207844 37 H 8.336878 9.143943 10.513530 11.160251 10.517626 38 H 10.053577 10.631701 12.017008 12.847745 12.383262 39 H 8.141696 8.176643 9.460172 10.594246 10.575135 40 H 5.886811 6.115971 7.455509 8.464847 8.307032 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486914 5.711445 6.133839 5.429307 46 H 3.321235 3.652129 4.734633 5.440589 5.223463 47 H 4.004873 4.723970 5.637179 5.958871 5.405161 48 H 2.663116 3.187381 3.925213 4.234875 3.848260 31 32 33 34 35 31 C 0.000000 32 H 6.479168 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431994 4.999042 4.948900 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848132 8.728328 8.546188 5.224230 5.204019 37 H 9.140551 8.371125 9.278324 5.638600 6.814364 38 H 11.037099 9.115488 10.903042 7.026457 8.939471 39 H 9.435269 7.361283 9.473890 5.014786 8.079277 40 H 7.117553 6.436974 7.552932 2.747244 5.623719 41 H 3.368710 5.271324 4.201195 3.168953 4.519357 42 H 3.389584 7.988480 4.821707 6.929528 6.058659 43 H 2.135534 8.008311 4.105458 6.553393 4.570350 44 H 2.801738 5.152646 2.686772 3.638922 2.562760 45 H 4.102394 4.592406 3.791098 2.551826 3.022917 46 H 4.247166 7.396645 6.232348 2.647488 3.061983 47 H 4.426498 8.581571 6.823107 3.881604 2.514064 48 H 3.065151 7.872421 5.721184 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807335 10.091249 7.329149 5.426700 42 H 11.086755 12.243449 13.919485 11.570103 9.483847 43 H 9.718835 11.164151 13.134045 11.538753 9.227562 44 H 6.027982 7.105885 9.058769 8.293890 6.098510 45 H 4.823522 5.523733 7.339791 6.663904 4.587525 46 H 5.805581 6.870576 8.446514 6.371668 4.036126 47 H 5.371665 6.958683 8.857635 7.539983 5.153639 48 H 6.700757 8.106612 9.918255 8.081819 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978340 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491019 6.396260 6.058950 4.762471 4.400699 47 H 4.892265 6.873390 5.985407 4.909546 4.820882 48 H 3.550013 5.132251 4.546226 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898303991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 590. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000165 -0.000000270 2 9 0.000000211 0.000000524 0.000000313 3 9 0.000000280 0.000000957 0.000000226 4 8 0.000000050 0.000000194 -0.000000011 5 7 0.000000162 -0.000000068 0.000000593 6 7 -0.000000135 0.000000071 0.000000466 7 7 0.000000336 0.000000142 0.000000880 8 7 -0.000000107 -0.000000216 -0.000000269 9 7 -0.000000454 -0.000001256 -0.000000694 10 6 0.000000098 -0.000000181 0.000000738 11 6 -0.000000023 0.000000079 0.000000784 12 6 0.000000084 0.000000128 0.000000321 13 6 0.000000031 0.000000308 -0.000000002 14 6 0.000000047 0.000000161 -0.000000154 15 6 0.000000096 0.000000480 -0.000000320 16 6 -0.000000006 0.000000040 -0.000000035 17 6 -0.000000175 -0.000000466 -0.000000285 18 6 -0.000000032 -0.000000278 -0.000000472 19 6 -0.000000177 -0.000001229 -0.000000416 20 6 -0.000000182 -0.000000630 -0.000000416 21 6 -0.000000261 -0.000000810 -0.000000422 22 6 -0.000000418 -0.000001011 -0.000000485 23 6 -0.000000306 -0.000000947 -0.000000568 24 6 -0.000000209 -0.000000667 -0.000000528 25 6 -0.000000303 -0.000000486 -0.000000478 26 6 0.000000131 0.000000491 0.000000187 27 6 0.000000133 0.000000624 0.000000223 28 6 0.000000244 0.000000843 0.000000303 29 6 0.000000320 0.000000999 0.000000331 30 6 0.000000234 0.000000899 0.000000420 31 6 0.000000201 0.000000626 0.000000358 32 1 0.000000064 -0.000000194 0.000000772 33 1 0.000000173 0.000000373 0.000000709 34 1 0.000000014 -0.000000090 0.000000023 35 1 0.000000056 0.000000303 -0.000000047 36 1 -0.000000235 -0.000000590 -0.000000398 37 1 -0.000000285 -0.000000920 -0.000000391 38 1 -0.000000366 -0.000001234 -0.000000488 39 1 -0.000000208 -0.000000633 -0.000000531 40 1 -0.000000120 -0.000000299 -0.000000413 41 1 0.000000129 0.000000525 0.000000086 42 1 0.000000340 0.000001188 0.000000416 43 1 0.000000297 0.000000992 0.000000445 44 1 0.000000092 0.000000173 0.000000432 45 1 0.000000055 -0.000000127 0.000000235 46 1 0.000000025 0.000000364 -0.000000409 47 1 0.000000026 0.000000398 -0.000000483 48 1 0.000000115 0.000000615 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000055 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 21 32 DE= -4.77D-11 DEPred=-2.06D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00317 0.00334 0.00409 0.00729 Eigenvalues --- 0.00937 0.00986 0.01264 0.01427 0.01637 Eigenvalues --- 0.01803 0.01890 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02148 0.02172 0.02184 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02263 0.02268 0.02297 0.02401 Eigenvalues --- 0.02435 0.02499 0.03143 0.04585 0.04708 Eigenvalues --- 0.04816 0.05036 0.05394 0.05540 0.05605 Eigenvalues --- 0.05663 0.05853 0.06130 0.06675 0.07157 Eigenvalues --- 0.07340 0.08489 0.08716 0.09749 0.12683 Eigenvalues --- 0.15007 0.15306 0.15722 0.15882 0.15947 Eigenvalues --- 0.15983 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16017 0.16053 0.16127 0.16777 0.18083 Eigenvalues --- 0.19037 0.19460 0.20680 0.21625 0.22106 Eigenvalues --- 0.22241 0.22906 0.23065 0.23406 0.23877 Eigenvalues --- 0.24138 0.24487 0.24707 0.24924 0.24997 Eigenvalues --- 0.25033 0.25200 0.25738 0.25871 0.26445 Eigenvalues --- 0.27276 0.27666 0.29431 0.29845 0.30763 Eigenvalues --- 0.32509 0.33421 0.34448 0.34468 0.34551 Eigenvalues --- 0.34581 0.34690 0.34798 0.34929 0.35331 Eigenvalues --- 0.35419 0.35454 0.35474 0.35492 0.35497 Eigenvalues --- 0.35666 0.35860 0.35968 0.36520 0.36833 Eigenvalues --- 0.39704 0.40653 0.40975 0.41846 0.42410 Eigenvalues --- 0.43019 0.43951 0.45501 0.45741 0.46738 Eigenvalues --- 0.46750 0.46912 0.47232 0.47522 0.47671 Eigenvalues --- 0.48047 0.48194 0.49480 0.51350 0.52280 Eigenvalues --- 0.52891 0.54186 0.54298 0.56441 0.59513 Eigenvalues --- 0.63527 0.68260 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.84842616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04655879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.001683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003625 10.810994 2.800690 3 9 0 2.378680 9.373281 -0.043542 4 8 0 1.081967 8.428591 4.470358 5 7 0 1.113428 11.198613 5.093700 6 7 0 2.112950 10.926791 5.956980 7 7 0 2.706340 12.604617 4.562064 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794649 5.598167 11 6 0 1.484731 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360909 7.115043 3.454437 16 6 0 -1.473502 7.892417 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364923 10.059889 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268822 5.362952 9.014390 25 6 0 1.328930 5.935808 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108828 33 1 0 0.841445 12.588985 3.495919 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028042 6.773277 10.479551 38 1 0 0.624562 5.739812 11.976433 39 1 0 3.197533 4.971926 8.612787 40 1 0 1.520108 5.990006 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447551 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108689 6.144612 46 1 0 -0.477088 6.499360 3.636593 47 1 0 -2.252747 6.509398 3.634596 48 1 0 -1.361430 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437633 3.888980 5.596782 2.839467 0.000000 6 N 5.918184 5.188619 6.204053 3.084474 1.348400 7 N 7.623486 5.338848 5.635646 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156663 10 C 7.200606 5.852158 6.175060 4.054931 2.080287 11 C 6.592683 4.030839 5.232565 3.793907 1.345090 12 C 4.083427 3.011652 5.823215 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596430 2.953836 5.048274 16 C 1.735385 4.222687 7.158878 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978926 5.913619 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184337 11.569830 12.251693 7.980687 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070203 9.945197 11.629839 6.963834 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683142 3.682951 32 H 7.984181 6.927350 6.825344 4.780876 3.122297 33 H 6.780889 3.426226 5.023110 4.279750 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223283 3.354712 4.114180 36 H 2.448494 7.238960 10.602544 6.042804 6.837494 37 H 4.420317 8.730397 11.362274 6.580472 7.292249 38 H 6.767612 10.808262 12.679071 7.986233 8.798268 39 H 7.118223 9.743061 9.745484 5.795158 7.449771 40 H 4.921008 7.362143 7.956820 3.617934 5.598886 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150894 2.309998 6.141866 3.358601 2.072825 45 H 3.490245 3.837734 6.765884 2.723381 2.041690 46 H 4.206332 4.649650 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571198 3.937273 5.953894 48 H 4.608619 3.471175 4.877804 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165235 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468086 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720846 15 C 5.732351 6.921328 3.169734 10.357149 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027279 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612493 7.850206 2.461056 5.390268 6.832281 21 C 6.527324 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502140 4.874921 3.508114 8.319194 23 C 7.175270 9.381406 5.086048 2.591316 8.147587 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707573 2.867415 4.831874 6.624747 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405120 4.470039 5.182393 11.512817 4.780402 28 C 5.492103 5.049194 6.531704 12.827136 5.631179 29 C 6.183711 5.512578 7.205237 13.915919 6.307457 30 C 5.923190 5.425265 6.685440 13.785934 6.214375 31 C 4.914951 4.873030 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339069 9.630562 1.081780 33 H 3.230546 2.148194 6.152333 12.270756 3.145011 34 H 3.233824 5.008833 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880996 8.917279 3.349076 7.712243 8.181609 37 H 6.897186 9.108611 4.071668 5.633648 8.099635 38 H 8.084174 10.316599 5.833856 3.489412 9.120604 39 H 6.609845 8.654917 4.888184 3.492787 7.460683 40 H 5.103468 7.185811 2.519623 5.646646 6.187469 41 H 4.193210 4.530802 4.925958 10.705737 4.579140 42 H 7.131761 6.238980 8.278718 14.917990 7.133578 43 H 6.719502 6.099588 7.445999 14.697894 6.984769 44 H 3.257112 3.959038 4.083498 10.970531 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947293 2.986555 9.629683 6.653497 47 H 6.630697 7.912297 3.468104 10.536601 7.734313 48 H 6.079518 6.931703 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912265 4.670023 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363276 8.961947 8.923800 8.915195 9.256443 20 C 7.376891 5.359680 5.278815 4.930376 5.474305 21 C 8.370734 6.405237 6.525341 6.142855 6.763745 22 C 9.248894 7.484388 7.591485 7.340467 7.878834 23 C 9.245321 7.672714 7.624175 7.538422 7.927537 24 C 8.354842 6.826152 6.591796 6.594008 6.867156 25 C 7.378045 5.627187 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360860 4.392169 3.848246 4.420255 4.636860 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372481 2.655413 1.921994 2.478138 3.071392 35 H 4.906627 2.738083 2.167708 1.093643 2.154328 36 H 8.124349 5.740318 5.872068 4.948581 5.669578 37 H 8.617736 6.560512 6.818319 6.309485 7.041295 38 H 10.089362 8.347542 8.554460 8.272138 8.857639 39 H 8.600584 7.281825 6.932477 7.069981 7.209778 40 H 6.823150 5.136234 4.616772 4.606908 4.785986 41 H 3.998271 3.821014 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172838 6.060029 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814064 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501541 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761883 32 H 6.755056 7.924992 7.037804 8.875311 7.129673 33 H 5.723047 7.621166 7.213008 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901162 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513481 8.772836 8.661212 13.620062 9.866843 44 H 3.380946 5.136991 5.004853 9.877480 6.125029 45 H 2.551098 3.918056 3.530349 8.123076 4.475492 46 H 2.764023 4.794090 4.184387 8.566094 5.079598 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990146 10.720330 9.476304 8.415464 29 C 10.842409 11.850338 11.706962 10.517733 9.375582 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312730 6.805658 33 H 9.096067 10.058669 10.111655 9.203612 8.147043 34 H 5.108797 6.001963 5.846326 4.728031 3.535700 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393279 6.409444 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004386 44 H 7.091772 8.249178 8.559224 7.780410 6.544206 45 H 5.418974 6.519018 6.815088 6.093757 4.902944 46 H 6.434927 7.421300 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615752 6.440143 7.206156 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995554 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141670 8.176615 9.460144 10.594219 10.575111 40 H 5.886780 6.115937 7.455477 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044925 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637171 5.958863 5.405155 48 H 2.663112 3.187374 3.925204 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117698 4.776948 3.481403 0.000000 36 H 7.848139 8.728326 8.546224 5.224233 5.204019 37 H 9.140578 8.371168 9.278392 5.638623 6.814374 38 H 11.037118 9.115512 10.903088 7.026474 8.939477 39 H 9.435244 7.361167 9.473809 5.014762 8.079271 40 H 7.117525 6.436863 7.552848 2.747202 5.623711 41 H 3.368710 5.271353 4.201149 3.168952 4.519356 42 H 3.389585 7.988522 4.821680 6.929527 6.058659 43 H 2.135534 8.008340 4.105458 6.553392 4.570352 44 H 2.801734 5.152644 2.686788 3.638925 2.562767 45 H 4.102391 4.592398 3.791106 2.551829 3.022912 46 H 4.247163 7.396648 6.232324 2.647492 3.061983 47 H 4.426494 8.581571 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329119 5.426663 42 H 11.086757 12.243473 13.919504 11.570077 9.483818 43 H 9.718841 11.164178 13.134065 11.538730 9.227536 44 H 6.028012 7.105943 9.058812 8.293858 6.098470 45 H 4.823544 5.523791 7.339832 6.663869 4.587478 46 H 5.805568 6.870565 8.446507 6.371687 4.036151 47 H 5.371648 6.958660 8.857620 7.540010 5.153674 48 H 6.700748 8.106606 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523609 0.000000 45 H 4.562913 7.192734 6.079797 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762476 4.400700 47 H 4.892257 6.873382 5.985402 4.909551 4.820880 48 H 3.550006 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899932489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3047 2475. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000157 -0.000000098 2 9 0.000000161 0.000000559 0.000000295 3 9 0.000000223 0.000000999 0.000000257 4 8 0.000000090 0.000000205 -0.000000315 5 7 0.000000019 0.000000084 0.000000464 6 7 0.000000121 -0.000000109 0.000000823 7 7 -0.000000154 0.000000187 0.000000759 8 7 -0.000000113 -0.000000050 -0.000000302 9 7 -0.000000443 -0.000001258 -0.000000678 10 6 0.000000064 -0.000000332 0.000000593 11 6 0.000000248 0.000000291 0.000000758 12 6 0.000000264 -0.000000002 0.000000247 13 6 0.000000213 0.000000376 0.000000215 14 6 0.000000145 0.000000074 -0.000000105 15 6 -0.000000020 0.000000376 -0.000000288 16 6 -0.000000144 -0.000000139 -0.000000269 17 6 -0.000000103 -0.000000309 -0.000000508 18 6 -0.000000182 -0.000000594 -0.000000023 19 6 -0.000000287 -0.000001186 -0.000000559 20 6 -0.000000194 -0.000000511 -0.000000466 21 6 -0.000000268 -0.000000846 -0.000000539 22 6 -0.000000214 -0.000001014 -0.000000546 23 6 -0.000000377 -0.000000914 -0.000000455 24 6 -0.000000386 -0.000000656 -0.000000590 25 6 -0.000000126 -0.000000543 -0.000000355 26 6 0.000000236 0.000000498 0.000000137 27 6 0.000000238 0.000000575 0.000000171 28 6 0.000000204 0.000000875 0.000000174 29 6 0.000000365 0.000001003 0.000000374 30 6 0.000000256 0.000000872 0.000000449 31 6 0.000000052 0.000000724 0.000000116 32 1 0.000000065 -0.000000197 0.000000792 33 1 0.000000229 0.000000353 0.000000840 34 1 -0.000000111 -0.000000065 0.000000235 35 1 0.000000113 0.000000380 -0.000000025 36 1 -0.000000172 -0.000000596 -0.000000375 37 1 -0.000000272 -0.000000874 -0.000000365 38 1 -0.000000356 -0.000001209 -0.000000489 39 1 -0.000000217 -0.000000667 -0.000000504 40 1 -0.000000132 -0.000000372 -0.000000411 41 1 0.000000110 0.000000547 0.000000140 42 1 0.000000358 0.000001175 0.000000450 43 1 0.000000296 0.000000983 0.000000463 44 1 0.000000092 0.000000136 0.000000405 45 1 -0.000000039 -0.000000055 0.000000323 46 1 0.000000058 0.000000391 -0.000000415 47 1 0.000000037 0.000000382 -0.000000509 48 1 0.000000116 0.000000610 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000059 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 21 33 DE= 7.82D-11 DEPred=-2.00D-11 R=-3.91D+00 Trust test=-3.91D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00322 0.00404 0.00735 Eigenvalues --- 0.00944 0.00980 0.01271 0.01413 0.01636 Eigenvalues --- 0.01803 0.01892 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02149 0.02174 0.02184 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02228 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02299 0.02402 Eigenvalues --- 0.02435 0.02499 0.03146 0.04603 0.04708 Eigenvalues --- 0.04822 0.05032 0.05420 0.05547 0.05605 Eigenvalues --- 0.05612 0.05898 0.06145 0.06679 0.07145 Eigenvalues --- 0.07403 0.08481 0.08733 0.09756 0.12681 Eigenvalues --- 0.15047 0.15297 0.15796 0.15885 0.15947 Eigenvalues --- 0.15981 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16017 0.16054 0.16131 0.16774 0.18184 Eigenvalues --- 0.19045 0.19459 0.20627 0.21710 0.22109 Eigenvalues --- 0.22285 0.22924 0.23055 0.23408 0.23865 Eigenvalues --- 0.24133 0.24475 0.24712 0.24927 0.24996 Eigenvalues --- 0.25035 0.25190 0.25741 0.25905 0.26433 Eigenvalues --- 0.27249 0.27686 0.29432 0.29871 0.30750 Eigenvalues --- 0.32545 0.33433 0.34449 0.34475 0.34551 Eigenvalues --- 0.34583 0.34691 0.34797 0.34928 0.35333 Eigenvalues --- 0.35419 0.35454 0.35471 0.35493 0.35496 Eigenvalues --- 0.35666 0.35864 0.35969 0.36546 0.36886 Eigenvalues --- 0.39683 0.40688 0.41048 0.41863 0.42407 Eigenvalues --- 0.43002 0.44002 0.45500 0.45748 0.46726 Eigenvalues --- 0.46788 0.46912 0.47290 0.47550 0.47671 Eigenvalues --- 0.48052 0.48207 0.49391 0.51425 0.52370 Eigenvalues --- 0.52764 0.54243 0.54284 0.56469 0.59526 Eigenvalues --- 0.63497 0.68358 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.30607002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07058185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.037293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974938 6.691587 2 9 0 -2.003626 10.810985 2.800687 3 9 0 2.378693 9.373296 -0.043535 4 8 0 1.081970 8.428587 4.470358 5 7 0 1.113420 11.198616 5.093701 6 7 0 2.112955 10.926791 5.956965 7 7 0 2.706314 12.604641 4.562065 8 7 0 -0.487936 7.381307 6.489930 9 7 0 3.762713 4.214032 11.975186 10 6 0 3.041593 11.794660 5.598152 11 6 0 1.484705 12.195797 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360901 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183343 7.278054 8.048583 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979414 4.694986 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815828 5.791430 10.910035 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268804 5.362913 9.014385 25 6 0 1.328914 5.935773 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660367 29 6 0 0.325421 10.512478 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993758 11.848202 6.108803 33 1 0 0.841407 12.589009 3.495944 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733393 7.070425 8.955206 37 1 0 -1.028015 6.773334 10.479557 38 1 0 0.624586 5.739864 11.976440 39 1 0 3.197502 4.971861 8.612779 40 1 0 1.520080 5.989947 7.106784 41 1 0 1.956582 8.684926 2.416849 42 1 0 0.447561 10.832061 -0.976953 43 1 0 -1.582526 11.482807 0.372538 44 1 0 -0.939807 11.085912 4.832634 45 1 0 -0.256296 10.108681 6.144615 46 1 0 -0.477078 6.499356 3.636592 47 1 0 -2.252738 6.509388 3.634592 48 1 0 -1.361421 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437622 3.888978 5.596777 2.839473 0.000000 6 N 5.918182 5.188617 6.204029 3.084469 1.348401 7 N 7.623474 5.338838 5.635644 4.481778 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686288 13.152307 9.015059 10.156673 10 C 7.200601 5.852151 6.175037 4.054934 2.080286 11 C 6.592666 4.030832 5.232576 3.793925 1.345090 12 C 4.083414 3.011655 5.823213 2.419771 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953834 5.048276 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913610 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156946 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719644 10.832600 6.077247 7.038115 22 C 6.070203 9.945188 11.629832 6.963825 7.947072 23 C 6.760149 10.211669 11.211528 6.766887 7.989240 24 C 6.292575 9.302967 9.906622 5.608485 7.124753 25 C 4.977726 7.983205 8.967965 4.470135 6.101141 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597729 1.353304 4.065543 3.683143 3.682948 32 H 7.984181 6.927342 6.825311 4.780876 3.122297 33 H 6.780866 3.426217 5.023144 4.279774 2.135418 34 H 4.107565 4.777167 5.736214 0.976541 3.221736 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837482 37 H 4.420317 8.730378 11.362259 6.580453 7.292209 38 H 6.767612 10.808248 12.679059 7.986219 8.798241 39 H 7.118222 9.743075 9.745504 5.795177 7.449818 40 H 4.921006 7.362160 7.956842 3.617962 5.598939 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444104 44 H 4.150873 2.310001 6.141867 3.358601 2.072824 45 H 3.490233 3.837739 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473417 2.616817 5.170677 47 H 3.463875 4.388757 6.571205 3.937271 5.953896 48 H 4.608626 3.471176 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418965 0.000000 9 N 9.165250 11.246006 7.628085 0.000000 10 C 1.320725 1.357187 5.721060 9.932396 0.000000 11 C 2.201814 1.320710 5.656398 11.324943 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732347 6.921333 3.169732 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012181 8.027271 2.305312 7.756419 7.328322 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230977 10.370676 6.482977 1.162281 9.083456 20 C 5.612501 7.850217 2.461056 5.390268 6.832295 21 C 6.527310 8.781606 3.730561 4.829838 7.703867 22 C 7.251714 9.502131 4.874919 3.508114 8.319188 23 C 7.175284 9.381427 5.086048 2.591316 8.147610 24 C 6.350499 8.512178 4.248106 3.509706 7.323607 25 C 5.516725 7.707619 2.867417 4.831874 6.624794 26 C 4.029904 4.367322 4.424534 11.343388 4.657592 27 C 4.405101 4.470040 5.182395 11.512818 4.780386 28 C 5.492082 5.049190 6.531706 12.827137 5.631158 29 C 6.183693 5.512568 7.205238 13.915920 6.307436 30 C 5.923177 5.425254 6.685441 13.785935 6.214358 31 C 4.914942 4.873022 5.359981 12.565628 5.439388 32 H 2.099875 2.149909 6.339084 9.630596 1.081780 33 H 3.230547 2.148194 6.152338 12.270771 3.145010 34 H 3.233824 5.008848 1.918666 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880995 8.917267 3.349076 7.712240 8.181606 37 H 6.897154 9.108571 4.071663 5.633649 8.099601 38 H 8.084153 10.316575 5.833853 3.489413 9.120583 39 H 6.609899 8.654991 4.888187 3.492786 7.460755 40 H 5.103529 7.185884 2.519628 5.646646 6.187541 41 H 4.193189 4.530808 4.925960 10.705738 4.579125 42 H 7.131741 6.238968 8.278720 14.917991 7.133555 43 H 6.719490 6.099573 7.446000 14.697895 6.984752 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947301 2.986553 9.629678 6.653496 47 H 6.630696 7.912301 3.468101 10.536594 7.734314 48 H 6.079512 6.931707 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880322 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812764 3.912265 4.670030 18 C 6.663249 4.379509 4.266000 3.667915 4.343604 19 C 10.363291 8.961946 8.923800 8.915194 9.256439 20 C 7.376895 5.359675 5.278813 4.930375 5.474305 21 C 8.370713 6.405215 6.525329 6.142851 6.763748 22 C 9.248880 7.484370 7.591475 7.340464 7.878835 23 C 9.245334 7.672712 7.624174 7.538421 7.927534 24 C 8.354880 6.826166 6.591804 6.594008 6.867149 25 C 7.378081 5.627202 5.336131 5.232289 5.557641 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662262 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420256 4.636863 31 C 3.670337 3.108360 2.562048 3.123348 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623707 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372495 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124332 5.740304 5.872064 4.948582 5.669586 37 H 8.617693 6.560475 6.818299 6.309479 7.041301 38 H 10.089333 8.347516 8.554445 8.272134 8.857643 39 H 8.600644 7.281851 6.932493 7.069984 7.209768 40 H 6.823212 5.136268 4.616795 4.606913 4.785973 41 H 3.998286 3.821011 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697481 5.095206 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058081 4.217811 2.780722 2.167664 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543143 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755064 7.924996 7.037816 8.875344 7.129691 33 H 5.723044 7.621147 7.213003 11.279485 8.074445 34 H 2.433736 4.182066 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777952 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758839 6.901162 42 H 7.638102 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772832 8.661210 13.620062 9.866842 44 H 3.380937 5.136972 5.004841 9.877477 6.125020 45 H 2.551097 3.918042 3.530341 8.123073 4.475485 46 H 2.764025 4.794098 4.184390 8.566089 5.079598 47 H 2.689798 4.480957 4.392636 9.427236 5.577713 48 H 3.434259 5.704088 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919018 6.708081 27 C 8.699062 9.606957 9.361171 8.138790 7.053649 28 C 10.081866 10.990138 10.720331 9.476314 8.415475 29 C 10.842399 11.850330 11.706963 10.517742 9.375592 30 C 10.324181 11.431936 11.451326 10.356735 9.125761 31 C 8.970230 10.101686 10.182172 9.139731 7.877113 32 H 7.909149 8.356766 8.081558 7.312786 6.805710 33 H 9.096043 10.058652 10.111664 9.203647 8.147076 34 H 5.108787 6.001954 5.846325 4.728040 3.535712 35 H 6.800743 8.070118 8.398167 7.541143 6.166373 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667687 7.393290 6.409456 42 H 11.919853 12.916813 12.744681 11.534962 10.414690 43 H 11.054070 12.214037 12.316563 11.267979 10.004394 44 H 7.091747 8.249157 8.559219 7.780420 6.544217 45 H 5.418950 6.518998 6.815084 6.093769 4.902958 46 H 6.434931 7.421303 7.300127 6.144268 4.914785 47 H 6.773297 7.928658 8.083765 7.120457 5.809586 48 H 7.826725 8.928721 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440115 7.206129 7.217653 33 H 3.136285 3.644308 4.053006 4.054681 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995555 5.051512 4.098466 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336886 9.143950 10.513537 11.160258 10.517634 38 H 10.053582 10.631706 12.017013 12.847750 12.383268 39 H 8.141687 8.176634 9.460163 10.594237 10.575127 40 H 5.886801 6.115960 7.455499 8.464838 8.307023 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734630 5.440586 5.223460 47 H 4.004872 4.723968 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431994 4.999039 4.948893 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728329 8.546199 5.224231 5.204020 37 H 9.140559 8.371139 9.278344 5.638606 6.814367 38 H 11.037104 9.115497 10.903056 7.026461 8.939473 39 H 9.435261 7.361248 9.473865 5.014778 8.079275 40 H 7.117544 6.436940 7.552906 2.747230 5.623717 41 H 3.368710 5.271331 4.201182 3.168953 4.519356 42 H 3.389585 7.988491 4.821699 6.929528 6.058659 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396645 6.232340 2.647489 3.061983 47 H 4.426497 8.581571 6.823104 3.881604 2.514065 48 H 3.065149 7.872424 5.721178 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807342 10.091253 7.329139 5.426688 42 H 11.086756 12.243456 13.919491 11.570094 9.483838 43 H 9.718837 11.164159 13.134051 11.538745 9.227554 44 H 6.027992 7.105902 9.058782 8.293880 6.098497 45 H 4.823529 5.523750 7.339803 6.663893 4.587511 46 H 5.805578 6.870573 8.446512 6.371673 4.036134 47 H 5.371659 6.958676 8.857629 7.539990 5.153649 48 H 6.700755 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396256 6.058948 4.762472 4.400699 47 H 4.892263 6.873388 5.985405 4.909548 4.820882 48 H 3.550012 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898791709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2989 943. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000000177 -0.000000252 2 9 0.000000178 0.000000544 0.000000322 3 9 0.000000277 0.000000957 0.000000243 4 8 0.000000058 0.000000161 0.000000046 5 7 0.000000024 -0.000000075 0.000000582 6 7 0.000000000 -0.000000035 0.000000456 7 7 0.000000333 0.000000044 0.000000970 8 7 -0.000000047 -0.000000208 -0.000000318 9 7 -0.000000426 -0.000001268 -0.000000669 10 6 0.000000089 -0.000000006 0.000000689 11 6 0.000000123 0.000000162 0.000000752 12 6 0.000000032 0.000000102 0.000000336 13 6 0.000000018 0.000000242 0.000000043 14 6 0.000000017 0.000000236 -0.000000131 15 6 0.000000082 0.000000453 -0.000000330 16 6 -0.000000000 0.000000039 -0.000000128 17 6 -0.000000230 -0.000000444 -0.000000295 18 6 -0.000000137 -0.000000295 -0.000000404 19 6 -0.000000291 -0.000001168 -0.000000524 20 6 -0.000000184 -0.000000630 -0.000000363 21 6 -0.000000269 -0.000000828 -0.000000376 22 6 -0.000000373 -0.000001023 -0.000000476 23 6 -0.000000281 -0.000000961 -0.000000541 24 6 -0.000000176 -0.000000703 -0.000000473 25 6 -0.000000226 -0.000000504 -0.000000483 26 6 0.000000122 0.000000509 0.000000210 27 6 0.000000156 0.000000629 0.000000189 28 6 0.000000242 0.000000862 0.000000289 29 6 0.000000289 0.000000993 0.000000364 30 6 0.000000269 0.000000890 0.000000377 31 6 0.000000227 0.000000635 0.000000341 32 1 0.000000018 -0.000000213 0.000000757 33 1 0.000000140 0.000000369 0.000000701 34 1 0.000000024 -0.000000022 -0.000000075 35 1 0.000000059 0.000000291 -0.000000036 36 1 -0.000000200 -0.000000572 -0.000000422 37 1 -0.000000267 -0.000000912 -0.000000394 38 1 -0.000000363 -0.000001221 -0.000000499 39 1 -0.000000221 -0.000000638 -0.000000533 40 1 -0.000000129 -0.000000307 -0.000000429 41 1 0.000000148 0.000000513 0.000000095 42 1 0.000000340 0.000001187 0.000000426 43 1 0.000000300 0.000000989 0.000000456 44 1 0.000000083 0.000000170 0.000000419 45 1 0.000000033 -0.000000132 0.000000261 46 1 0.000000030 0.000000350 -0.000000407 47 1 0.000000033 0.000000407 -0.000000481 48 1 0.000000111 0.000000610 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000457 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 0.000000036 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 21 34 DE= -4.77D-11 DEPred=-1.04D-11 R= 4.60D+00 Trust test= 4.60D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00316 0.00324 0.00404 0.00727 Eigenvalues --- 0.00933 0.00979 0.01272 0.01426 0.01638 Eigenvalues --- 0.01803 0.01891 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02148 0.02172 0.02184 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02297 0.02399 Eigenvalues --- 0.02436 0.02499 0.03145 0.04593 0.04712 Eigenvalues --- 0.04815 0.05034 0.05402 0.05541 0.05604 Eigenvalues --- 0.05665 0.05860 0.06127 0.06682 0.07171 Eigenvalues --- 0.07359 0.08486 0.08737 0.09758 0.12680 Eigenvalues --- 0.15009 0.15302 0.15764 0.15884 0.15947 Eigenvalues --- 0.15981 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16018 0.16054 0.16131 0.16787 0.18098 Eigenvalues --- 0.19038 0.19474 0.20724 0.21640 0.22108 Eigenvalues --- 0.22252 0.22905 0.23066 0.23410 0.23874 Eigenvalues --- 0.24134 0.24498 0.24723 0.24927 0.25000 Eigenvalues --- 0.25037 0.25202 0.25742 0.25901 0.26440 Eigenvalues --- 0.27264 0.27697 0.29437 0.29864 0.30748 Eigenvalues --- 0.32540 0.33431 0.34449 0.34476 0.34553 Eigenvalues --- 0.34586 0.34691 0.34799 0.34940 0.35332 Eigenvalues --- 0.35419 0.35455 0.35472 0.35493 0.35496 Eigenvalues --- 0.35667 0.35865 0.35969 0.36539 0.36862 Eigenvalues --- 0.39651 0.40707 0.41040 0.41864 0.42410 Eigenvalues --- 0.43010 0.43980 0.45503 0.45757 0.46733 Eigenvalues --- 0.46772 0.46915 0.47250 0.47535 0.47669 Eigenvalues --- 0.48055 0.48210 0.49428 0.51355 0.52313 Eigenvalues --- 0.52853 0.54229 0.54275 0.56457 0.59521 Eigenvalues --- 0.63483 0.68289 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.54391897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04740327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 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0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000022 0.000004 NO Predicted change in Energy=-9.588616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378680 9.373281 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113428 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706340 12.604616 4.562064 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762720 4.214047 11.975187 10 6 0 3.041601 11.794648 5.598166 11 6 0 1.484731 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183348 7.278044 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364922 10.059888 22 6 0 0.815815 5.791403 10.910030 23 6 0 2.015231 5.285476 10.389868 24 6 0 2.268822 5.362954 9.014390 25 6 0 1.328930 5.935810 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848188 6.108827 33 1 0 0.841446 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733399 7.070409 8.955201 37 1 0 -1.028043 6.773275 10.479551 38 1 0 0.624562 5.739810 11.976433 39 1 0 3.197534 4.971930 8.612787 40 1 0 1.520108 5.990008 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108689 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422667 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437634 3.888981 5.596781 2.839467 0.000000 6 N 5.918185 5.188620 6.204052 3.084474 1.348401 7 N 7.623487 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152304 9.015058 10.156661 10 C 7.200607 5.852158 6.175059 4.054930 2.080287 11 C 6.592684 4.030840 5.232564 3.793907 1.345090 12 C 4.083428 3.011653 5.823214 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596430 2.953835 5.048274 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978926 5.913620 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251692 7.980686 9.156936 20 C 3.980199 7.628679 9.475719 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070203 9.945198 11.629838 6.963833 7.947087 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302958 9.906610 5.608474 7.124722 25 C 4.977727 7.983197 8.967952 4.470122 6.101109 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832239 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825342 4.780876 3.122297 33 H 6.780890 3.426226 5.023110 4.279751 2.135418 34 H 4.107567 4.777167 5.736213 0.976541 3.221729 35 H 2.841472 2.284075 6.223283 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837494 37 H 4.420317 8.730398 11.362274 6.580472 7.292249 38 H 6.767612 10.808263 12.679070 7.986233 8.798268 39 H 7.118223 9.743060 9.745483 5.795157 7.449768 40 H 4.921008 7.362142 7.956818 3.617933 5.598883 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358197 2.554325 4.507151 5.763673 5.444109 44 H 4.150895 2.309998 6.141865 3.358601 2.072825 45 H 3.490246 3.837735 6.765884 2.723382 2.041690 46 H 4.206332 4.649649 5.473410 2.616820 5.170675 47 H 3.463862 4.388757 6.571198 3.937272 5.953895 48 H 4.608619 3.471175 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418953 0.000000 9 N 9.165233 11.245977 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932367 0.000000 11 C 2.201813 1.320710 5.656390 11.324924 2.084822 12 C 2.429451 3.599286 3.369590 10.038918 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045964 5.720846 15 C 5.732351 6.921327 3.169734 10.357149 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012181 8.027279 2.305312 7.756420 7.328323 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230960 10.370649 6.482977 1.162281 9.083429 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527324 8.781623 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175268 9.381404 5.086048 2.591316 8.147586 24 C 6.350459 8.512127 4.248104 3.509707 7.323555 25 C 5.516686 7.707571 2.867415 4.831874 6.624745 26 C 4.029916 4.367323 4.424533 11.343386 4.657602 27 C 4.405119 4.470038 5.182393 11.512816 4.780401 28 C 5.492103 5.049193 6.531704 12.827135 5.631178 29 C 6.183711 5.512577 7.205237 13.915918 6.307456 30 C 5.923191 5.425265 6.685440 13.785934 6.214375 31 C 4.914951 4.873029 5.359981 12.565626 5.439400 32 H 2.099875 2.149909 6.339069 9.630560 1.081780 33 H 3.230546 2.148194 6.152332 12.270754 3.145011 34 H 3.233823 5.008833 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880997 8.917279 3.349076 7.712243 8.181610 37 H 6.897187 9.108612 4.071668 5.633648 8.099636 38 H 8.084175 10.316600 5.833856 3.489412 9.120604 39 H 6.609841 8.654914 4.888184 3.492787 7.460679 40 H 5.103465 7.185808 2.519623 5.646646 6.187466 41 H 4.193210 4.530801 4.925957 10.705736 4.579139 42 H 7.131761 6.238979 8.278718 14.917989 7.133578 43 H 6.719502 6.099587 7.445999 14.697893 6.984769 44 H 3.257112 3.959038 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758889 9.213843 3.743954 46 H 5.629799 6.947292 2.986556 9.629683 6.653496 47 H 6.630697 7.912296 3.468104 10.536601 7.734313 48 H 6.079518 6.931703 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782273 4.812769 3.912265 4.670023 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363274 8.961945 8.923800 8.915195 9.256443 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370734 6.405237 6.525341 6.142855 6.763745 22 C 9.248893 7.484388 7.591485 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927537 24 C 8.354840 6.826150 6.591794 6.594007 6.867157 25 C 7.378043 5.627185 5.336120 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360860 4.392170 3.848246 4.420255 4.636860 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624355 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124350 5.740318 5.872068 4.948581 5.669578 37 H 8.617737 6.560513 6.818319 6.309485 7.041295 38 H 10.089362 8.347542 8.554460 8.272138 8.857639 39 H 8.600581 7.281822 6.932476 7.069980 7.209779 40 H 6.823147 5.136232 4.616771 4.606908 4.785987 41 H 3.998271 3.821014 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172838 6.060029 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288323 6.759536 27 C 4.869349 7.232395 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547984 12.907238 9.543143 30 C 5.868355 8.212475 7.959489 12.726233 9.090407 31 C 4.526732 6.850624 6.606919 11.485192 7.761882 32 H 6.755057 7.924993 7.037804 8.875309 7.129672 33 H 5.723047 7.621166 7.213008 11.279470 8.074444 34 H 2.433735 4.182068 3.166857 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638100 10.050519 9.624704 13.925184 10.613749 43 H 6.513482 8.772837 8.661212 13.620062 9.866843 44 H 3.380946 5.136992 5.004853 9.877479 6.125028 45 H 2.551098 3.918056 3.530349 8.123074 4.475491 46 H 2.764023 4.794090 4.184388 8.566095 5.079599 47 H 2.689797 4.480947 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919007 6.708070 27 C 8.699071 9.606965 9.361169 8.138778 7.053636 28 C 10.081875 10.990145 10.720329 9.476303 8.415463 29 C 10.842409 11.850338 11.706962 10.517732 9.375581 30 C 10.324192 11.431945 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139721 7.877103 32 H 7.909155 8.356766 8.081527 7.312727 6.805655 33 H 9.096067 10.058669 10.111653 9.203610 8.147041 34 H 5.108797 6.001962 5.846325 4.728030 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393277 6.409442 42 H 11.919862 12.916821 12.744680 11.534951 10.414679 43 H 11.054080 12.214046 12.316563 11.267970 10.004385 44 H 7.091772 8.249178 8.559223 7.780409 6.544205 45 H 5.418974 6.519018 6.815087 6.093755 4.902942 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928653 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207850 37 H 8.336905 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141669 8.176613 9.460143 10.594218 10.575109 40 H 5.886778 6.115935 7.455476 8.464816 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711447 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004870 4.723964 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999032 4.948875 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728327 8.546224 5.224233 5.204019 37 H 9.140579 8.371170 9.278393 5.638623 6.814374 38 H 11.037119 9.115513 10.903088 7.026473 8.939477 39 H 9.435243 7.361163 9.473806 5.014760 8.079271 40 H 7.117524 6.436860 7.552846 2.747201 5.623711 41 H 3.368710 5.271352 4.201149 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058659 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801734 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551829 3.022911 46 H 4.247162 7.396647 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065146 7.872430 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329118 5.426661 42 H 11.086757 12.243474 13.919504 11.570075 9.483817 43 H 9.718842 11.164179 13.134065 11.538729 9.227535 44 H 6.028013 7.105944 9.058812 8.293856 6.098469 45 H 4.823545 5.523791 7.339832 6.663867 4.587476 46 H 5.805569 6.870565 8.446507 6.371688 4.036152 47 H 5.371647 6.958660 8.857619 7.540011 5.153674 48 H 6.700748 8.106606 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400700 47 H 4.892258 6.873382 5.985402 4.909552 4.820880 48 H 3.550007 5.132242 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900007035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000000154 -0.000000115 2 9 0.000000161 0.000000553 0.000000312 3 9 0.000000231 0.000000994 0.000000264 4 8 0.000000080 0.000000176 -0.000000206 5 7 0.000000002 0.000000072 0.000000458 6 7 0.000000123 -0.000000184 0.000000796 7 7 -0.000000108 0.000000105 0.000000855 8 7 -0.000000029 -0.000000120 -0.000000259 9 7 -0.000000451 -0.000001254 -0.000000686 10 6 0.000000086 -0.000000176 0.000000535 11 6 0.000000260 0.000000333 0.000000722 12 6 0.000000200 0.000000028 0.000000263 13 6 0.000000178 0.000000305 0.000000197 14 6 0.000000135 0.000000123 -0.000000111 15 6 -0.000000016 0.000000388 -0.000000303 16 6 -0.000000181 -0.000000089 -0.000000280 17 6 -0.000000094 -0.000000336 -0.000000493 18 6 -0.000000211 -0.000000553 -0.000000035 19 6 -0.000000091 -0.000001302 -0.000000375 20 6 -0.000000190 -0.000000530 -0.000000445 21 6 -0.000000289 -0.000000817 -0.000000588 22 6 -0.000000412 -0.000000932 -0.000000463 23 6 -0.000000415 -0.000000892 -0.000000529 24 6 -0.000000320 -0.000000662 -0.000000757 25 6 -0.000000211 -0.000000505 -0.000000384 26 6 0.000000195 0.000000516 0.000000154 27 6 0.000000245 0.000000584 0.000000154 28 6 0.000000212 0.000000882 0.000000182 29 6 0.000000339 0.000001001 0.000000390 30 6 0.000000280 0.000000868 0.000000418 31 6 0.000000083 0.000000707 0.000000152 32 1 0.000000051 -0.000000218 0.000000795 33 1 0.000000208 0.000000350 0.000000833 34 1 -0.000000089 -0.000000028 0.000000130 35 1 0.000000101 0.000000369 -0.000000031 36 1 -0.000000164 -0.000000578 -0.000000401 37 1 -0.000000244 -0.000000876 -0.000000363 38 1 -0.000000335 -0.000001205 -0.000000452 39 1 -0.000000191 -0.000000700 -0.000000506 40 1 -0.000000130 -0.000000383 -0.000000400 41 1 0.000000118 0.000000540 0.000000135 42 1 0.000000354 0.000001178 0.000000448 43 1 0.000000296 0.000000981 0.000000466 44 1 0.000000090 0.000000138 0.000000404 45 1 -0.000000032 -0.000000076 0.000000326 46 1 0.000000060 0.000000378 -0.000000409 47 1 0.000000043 0.000000392 -0.000000503 48 1 0.000000115 0.000000608 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000463 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 0.000000061 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 21 35 DE= 3.64D-12 DEPred=-9.59D-12 R=-3.79D-01 Trust test=-3.79D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00326 0.00411 0.00743 Eigenvalues --- 0.00951 0.00972 0.01270 0.01414 0.01637 Eigenvalues --- 0.01803 0.01893 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02150 0.02173 0.02184 0.02193 Eigenvalues --- 0.02199 0.02210 0.02220 0.02229 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02299 0.02403 Eigenvalues --- 0.02435 0.02499 0.03147 0.04606 0.04709 Eigenvalues --- 0.04835 0.05030 0.05420 0.05543 0.05580 Eigenvalues --- 0.05604 0.05923 0.06163 0.06685 0.07140 Eigenvalues --- 0.07404 0.08483 0.08719 0.09758 0.12674 Eigenvalues --- 0.15016 0.15292 0.15810 0.15882 0.15948 Eigenvalues --- 0.15981 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16018 0.16055 0.16131 0.16791 0.18219 Eigenvalues --- 0.19033 0.19434 0.20562 0.21706 0.22106 Eigenvalues --- 0.22290 0.22900 0.23051 0.23416 0.23861 Eigenvalues --- 0.24123 0.24487 0.24722 0.24923 0.24999 Eigenvalues --- 0.25042 0.25192 0.25740 0.25938 0.26415 Eigenvalues --- 0.27241 0.27710 0.29436 0.29868 0.30733 Eigenvalues --- 0.32559 0.33443 0.34447 0.34482 0.34553 Eigenvalues --- 0.34584 0.34695 0.34797 0.34923 0.35332 Eigenvalues --- 0.35419 0.35454 0.35477 0.35494 0.35496 Eigenvalues --- 0.35667 0.35869 0.35971 0.36537 0.36889 Eigenvalues --- 0.39651 0.40692 0.41187 0.41966 0.42407 Eigenvalues --- 0.42992 0.44103 0.45502 0.45664 0.46714 Eigenvalues --- 0.46815 0.46925 0.47292 0.47523 0.47665 Eigenvalues --- 0.48057 0.48213 0.49351 0.51409 0.52397 Eigenvalues --- 0.52716 0.54229 0.54290 0.56481 0.59487 Eigenvalues --- 0.63324 0.68355 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.18840391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04922227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65785 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91761 D31 3.03480 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13499 D33 3.04758 0.00000 0.00000 0.00001 0.00001 3.04759 D34 -1.11839 0.00000 0.00000 0.00001 0.00001 -1.11839 D35 0.99499 0.00000 0.00000 0.00001 0.00001 0.99499 D36 -1.14696 0.00000 0.00000 0.00001 0.00001 -1.14695 D37 0.97025 -0.00000 0.00000 0.00001 0.00001 0.97025 D38 3.08363 -0.00000 0.00000 0.00001 0.00001 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01532 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00002 -0.00002 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00001 -0.00001 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00002 -0.00002 -1.77277 D66 1.34190 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D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000030 0.000004 NO Predicted change in Energy=-1.984513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963635 7.974941 6.691587 2 9 0 -2.003626 10.810983 2.800687 3 9 0 2.378697 9.373302 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198617 5.093700 6 7 0 2.112957 10.926790 5.956959 7 7 0 2.706303 12.604651 4.562066 8 7 0 -0.487936 7.381304 6.489929 9 7 0 3.762710 4.214026 11.975187 10 6 0 3.041590 11.794665 5.598147 11 6 0 1.484695 12.195805 4.270877 12 6 0 -0.111033 10.433425 5.112743 13 6 0 -0.055892 9.193762 4.179899 14 6 0 -1.351449 8.339796 4.376188 15 6 0 -1.360897 7.115033 3.454434 16 6 0 -1.473500 7.892409 5.806007 17 6 0 -2.183342 7.278058 8.048583 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979411 4.694981 11.263833 20 6 0 0.123864 6.440384 8.680173 21 6 0 -0.114461 6.364966 10.059894 22 6 0 0.815833 5.791442 10.910037 23 6 0 2.015225 5.285465 10.389869 24 6 0 2.268796 5.362897 9.014383 25 6 0 1.328908 5.935758 8.172654 26 6 0 0.064174 9.648491 2.730734 27 6 0 1.180775 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512481 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902958 10.438550 2.106961 32 1 0 3.993757 11.848208 6.108794 33 1 0 0.841392 12.589019 3.495952 34 1 0 0.910512 7.991731 5.326741 35 1 0 -2.211837 8.971950 4.139190 36 1 0 -2.733391 7.070430 8.955207 37 1 0 -1.028003 6.773359 10.479560 38 1 0 0.624597 5.739886 11.976444 39 1 0 3.197489 4.971833 8.612776 40 1 0 1.520069 5.989921 7.106781 41 1 0 1.956585 8.684928 2.416849 42 1 0 0.447564 10.832065 -0.976951 43 1 0 -1.582525 11.482807 0.372539 44 1 0 -0.939810 11.085908 4.832636 45 1 0 -0.256295 10.108678 6.144615 46 1 0 -0.477074 6.499353 3.636592 47 1 0 -2.252734 6.509385 3.634590 48 1 0 -1.361416 7.422656 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637518 4.240817 4.790533 0.000000 5 N 5.437617 3.888975 5.596775 2.839475 0.000000 6 N 5.918181 5.188614 6.204019 3.084467 1.348401 7 N 7.623469 5.338833 5.635645 4.481784 2.190172 8 N 2.553851 5.260278 7.407548 2.764068 4.368715 9 N 9.343694 12.686288 13.152310 9.015061 10.156679 10 C 7.200599 5.852147 6.175030 4.054936 2.080286 11 C 6.592660 4.030828 5.232581 3.793931 1.345090 12 C 4.083409 3.011655 5.823213 2.419772 1.444008 13 C 4.031014 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713134 3.807957 5.596438 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328844 9.522846 4.978923 5.913606 18 C 2.540977 6.344310 8.776017 4.075627 5.330349 19 C 8.184337 11.569831 12.251698 7.980689 9.156952 20 C 3.980199 7.628676 9.475723 4.753257 6.040098 21 C 4.696307 8.719639 10.832598 6.077244 7.038107 22 C 6.070203 9.945184 11.629831 6.963822 7.947067 23 C 6.760149 10.211669 11.211530 6.766888 7.989244 24 C 6.292574 9.302970 9.906629 5.608491 7.124766 25 C 4.977725 7.983209 8.967971 4.470142 6.101154 26 C 5.258968 2.373200 3.623438 2.355922 3.014533 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674176 29 C 7.832236 3.615248 2.350053 4.943555 5.149038 30 C 6.917963 2.342494 3.607040 4.794257 4.712970 31 C 5.597727 1.353304 4.065543 3.683143 3.682945 32 H 7.984180 6.927338 6.825300 4.780877 3.122297 33 H 6.780857 3.426213 5.023157 4.279783 2.135418 34 H 4.107565 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114177 36 H 2.448495 7.238950 10.602546 6.042801 6.837477 37 H 4.420318 8.730368 11.362253 6.580446 7.292193 38 H 6.767613 10.808242 12.679055 7.986215 8.798230 39 H 7.118221 9.743082 9.745514 5.795186 7.449839 40 H 4.921005 7.362167 7.956853 3.617975 5.598962 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865997 4.503258 2.593942 5.987685 6.118050 43 H 7.358189 2.554325 4.507151 5.763673 5.444100 44 H 4.150865 2.310001 6.141867 3.358601 2.072824 45 H 3.490229 3.837740 6.765881 2.723381 2.041691 46 H 4.206344 4.649650 5.473421 2.616817 5.170678 47 H 3.463880 4.388758 6.571207 3.937271 5.953896 48 H 4.608629 3.471178 4.877813 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429353 6.418970 0.000000 9 N 9.165258 11.246019 7.628086 0.000000 10 C 1.320725 1.357187 5.721065 9.932409 0.000000 11 C 2.201814 1.320710 5.656402 11.324952 2.084822 12 C 2.429452 3.599285 3.369590 10.038921 3.468086 13 C 3.296245 4.405671 2.967812 10.007298 4.286084 14 C 4.603638 5.889728 2.476341 10.045964 5.720848 15 C 5.732346 6.921335 3.169731 10.357144 6.773209 16 C 4.700312 6.420543 1.303961 8.888598 5.971336 17 C 6.012181 8.027268 2.305312 7.756419 7.328321 18 C 5.224962 7.352872 1.377458 6.859067 6.529226 19 C 8.230985 10.370687 6.482977 1.162281 9.083468 20 C 5.612506 7.850221 2.461056 5.390268 6.832301 21 C 6.527305 8.781600 3.730560 4.829838 7.703862 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175290 9.381437 5.086048 2.591316 8.147620 24 C 6.350515 8.512200 4.248106 3.509707 7.323628 25 C 5.516742 7.707639 2.867418 4.831874 6.624814 26 C 4.029898 4.367323 4.424535 11.343389 4.657588 27 C 4.405093 4.470042 5.182396 11.512820 4.780381 28 C 5.492073 5.049190 6.531707 12.827140 5.631151 29 C 6.183685 5.512565 7.205239 13.915922 6.307428 30 C 5.923171 5.425249 6.685441 13.785937 6.214352 31 C 4.914937 4.873018 5.359981 12.565629 5.439383 32 H 2.099875 2.149909 6.339090 9.630611 1.081780 33 H 3.230547 2.148194 6.152341 12.270779 3.145010 34 H 3.233824 5.008855 1.918667 8.161368 4.367776 35 H 5.082276 6.128903 3.320838 10.942390 6.139608 36 H 6.880995 8.917262 3.349076 7.712240 8.181605 37 H 6.897140 9.108553 4.071661 5.633650 8.099586 38 H 8.084144 10.316564 5.833852 3.489413 9.120575 39 H 6.609924 8.655023 4.888189 3.492786 7.460787 40 H 5.103556 7.185915 2.519630 5.646647 6.187573 41 H 4.193182 4.530813 4.925962 10.705740 4.579122 42 H 7.131733 6.238965 8.278721 14.917994 7.133547 43 H 6.719485 6.099567 7.446000 14.697896 6.984745 44 H 3.257116 3.959032 4.083491 10.970528 4.115810 45 H 2.513539 4.184655 2.758889 9.213842 3.743959 46 H 5.629792 6.947306 2.986551 9.629676 6.653498 47 H 6.630695 7.912303 3.468100 10.536593 7.734314 48 H 6.079509 6.931709 4.176624 11.319175 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880325 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965416 2.519397 1.503142 2.479292 17 C 7.204845 4.782255 4.812763 3.912265 4.670032 18 C 6.663249 4.379507 4.265999 3.667915 4.343605 19 C 10.363299 8.961947 8.923801 8.915194 9.256438 20 C 7.376897 5.359673 5.278813 4.930375 5.474305 21 C 8.370705 6.405207 6.525325 6.142850 6.763749 22 C 9.248875 7.484363 7.591472 7.340463 7.878836 23 C 9.245340 7.672712 7.624174 7.538421 7.927533 24 C 8.354897 6.826173 6.591809 6.594010 6.867146 25 C 7.378097 5.627210 5.336137 5.232291 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995494 27 C 3.712769 3.581057 2.532266 3.619931 3.662263 28 C 4.377269 4.721314 3.806759 4.767250 4.655944 29 C 4.688091 5.080355 4.350369 5.121805 5.095520 30 C 4.360856 4.392170 3.848246 4.420256 4.636865 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212137 6.624357 7.623706 33 H 1.081186 2.857921 3.577802 4.862022 5.900536 34 H 4.372501 2.655412 1.921994 2.478138 3.071390 35 H 4.906621 2.738082 2.167708 1.093643 2.154328 36 H 8.124325 5.740298 5.872062 4.948582 5.669588 37 H 8.617674 6.560460 6.818290 6.309476 7.041304 38 H 10.089322 8.347505 8.554440 8.272132 8.857645 39 H 8.600670 7.281863 6.932501 7.069986 7.209764 40 H 6.823239 5.136283 4.616805 4.606915 4.785967 41 H 3.998294 3.821011 2.723475 3.860209 3.814033 42 H 5.520428 6.128240 5.434207 6.172840 6.060036 43 H 5.011311 5.073069 4.697480 5.095205 5.350201 44 H 2.725008 1.091360 2.188057 2.814057 4.224287 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058087 4.217811 2.780723 2.167664 1.092422 47 H 6.834369 4.708493 3.511319 2.170873 1.092995 48 H 5.861872 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735621 6.607884 5.696793 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403748 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941876 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860773 6.240977 5.751540 10.288326 6.759536 27 C 4.869352 7.232394 6.549339 10.522924 7.366382 28 C 6.123722 8.524806 7.901938 11.858106 8.746120 29 C 6.573578 8.983547 8.547985 12.907242 9.543144 30 C 5.868355 8.212470 7.959487 12.726235 9.090406 31 C 4.526731 6.850617 6.606916 11.485194 7.761881 32 H 6.755066 7.924998 7.037821 8.875358 7.129699 33 H 5.723043 7.621139 7.213001 11.279492 8.074447 34 H 2.433736 4.182067 3.166857 7.099153 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646854 2.672975 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032560 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270823 9.758841 6.901164 42 H 7.638102 10.050518 9.624705 13.925188 10.613750 43 H 6.513480 8.772830 8.661209 13.620064 9.866841 44 H 3.380934 5.136965 5.004837 9.877476 6.125016 45 H 2.551096 3.918036 3.530338 8.123072 4.475483 46 H 2.764024 4.794100 4.184390 8.566088 5.079597 47 H 2.689798 4.480961 4.392637 9.427235 5.577713 48 H 3.434260 5.704090 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028008 7.919023 6.708087 27 C 8.699059 9.606955 9.361173 8.138796 7.053655 28 C 10.081863 10.990136 10.720333 9.476320 8.415481 29 C 10.842396 11.850327 11.706965 10.517748 9.375597 30 C 10.324177 11.431933 11.451327 10.356739 9.125766 31 C 8.970226 10.101683 10.182172 9.139735 7.877118 32 H 7.909146 8.356766 8.081570 7.312811 6.805733 33 H 9.096033 10.058645 10.111669 9.203662 8.147091 34 H 5.108784 6.001952 5.846326 4.728046 3.535718 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289772 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667689 7.393296 6.409462 42 H 11.919849 12.916811 12.744683 11.534967 10.414695 43 H 11.054065 12.214033 12.316564 11.267983 10.004398 44 H 7.091736 8.249149 8.559217 7.780426 6.544222 45 H 5.418939 6.518990 6.815083 6.093775 4.902965 46 H 6.434933 7.421304 7.300125 6.144264 4.914781 47 H 6.773301 7.928662 8.083764 7.120453 5.809581 48 H 7.826725 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440106 7.206119 7.217645 33 H 3.136292 3.644320 4.053017 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995555 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023717 9.207844 37 H 8.336878 9.143943 10.513530 11.160251 10.517626 38 H 10.053577 10.631701 12.017008 12.847745 12.383262 39 H 8.141696 8.176643 9.460173 10.594246 10.575135 40 H 5.886811 6.115971 7.455510 8.464847 8.307032 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133839 5.429307 46 H 3.321234 3.652128 4.734633 5.440589 5.223463 47 H 4.004873 4.723970 5.637179 5.958870 5.405160 48 H 2.663116 3.187380 3.925212 4.234875 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479168 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431994 4.999042 4.948900 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848132 8.728329 8.546189 5.224231 5.204019 37 H 9.140551 8.371126 9.278325 5.638600 6.814364 38 H 11.037099 9.115489 10.903043 7.026457 8.939471 39 H 9.435268 7.361284 9.473890 5.014786 8.079277 40 H 7.117553 6.436974 7.552932 2.747244 5.623719 41 H 3.368710 5.271325 4.201195 3.168953 4.519357 42 H 3.389584 7.988481 4.821707 6.929528 6.058659 43 H 2.135534 8.008311 4.105458 6.553393 4.570350 44 H 2.801737 5.152646 2.686772 3.638923 2.562760 45 H 4.102394 4.592406 3.791098 2.551826 3.022917 46 H 4.247166 7.396645 6.232348 2.647488 3.061983 47 H 4.426497 8.581571 6.823107 3.881604 2.514064 48 H 3.065151 7.872421 5.721184 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807336 10.091250 7.329150 5.426700 42 H 11.086755 12.243449 13.919486 11.570103 9.483847 43 H 9.718835 11.164151 13.134045 11.538753 9.227562 44 H 6.027984 7.105885 9.058770 8.293890 6.098510 45 H 4.823523 5.523733 7.339791 6.663904 4.587525 46 H 5.805580 6.870576 8.446514 6.371667 4.036126 47 H 5.371664 6.958683 8.857635 7.539983 5.153639 48 H 6.700757 8.106612 9.918255 8.081819 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978340 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491019 6.396259 6.058950 4.762471 4.400699 47 H 4.892264 6.873390 5.985406 4.909546 4.820882 48 H 3.550012 5.132250 4.546226 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897897696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000000165 -0.000000268 2 9 0.000000190 0.000000539 0.000000304 3 9 0.000000273 0.000000960 0.000000231 4 8 0.000000055 0.000000224 -0.000000051 5 7 0.000000154 -0.000000095 0.000000615 6 7 -0.000000128 0.000000077 0.000000458 7 7 0.000000361 0.000000132 0.000000897 8 7 -0.000000113 -0.000000169 -0.000000315 9 7 -0.000000446 -0.000001258 -0.000000685 10 6 0.000000086 -0.000000163 0.000000724 11 6 -0.000000001 0.000000096 0.000000784 12 6 0.000000086 0.000000134 0.000000328 13 6 0.000000022 0.000000303 0.000000002 14 6 0.000000033 0.000000161 -0.000000147 15 6 0.000000091 0.000000465 -0.000000319 16 6 -0.000000002 0.000000010 -0.000000042 17 6 -0.000000217 -0.000000448 -0.000000271 18 6 -0.000000052 -0.000000290 -0.000000507 19 6 -0.000000354 -0.000001126 -0.000000580 20 6 -0.000000169 -0.000000634 -0.000000398 21 6 -0.000000230 -0.000000842 -0.000000354 22 6 -0.000000273 -0.000001073 -0.000000524 23 6 -0.000000296 -0.000000950 -0.000000554 24 6 -0.000000212 -0.000000692 -0.000000362 25 6 -0.000000233 -0.000000513 -0.000000458 26 6 0.000000153 0.000000484 0.000000197 27 6 0.000000123 0.000000630 0.000000226 28 6 0.000000252 0.000000841 0.000000297 29 6 0.000000318 0.000000997 0.000000341 30 6 0.000000231 0.000000902 0.000000413 31 6 0.000000220 0.000000620 0.000000345 32 1 0.000000056 -0.000000196 0.000000768 33 1 0.000000161 0.000000376 0.000000701 34 1 0.000000006 -0.000000093 0.000000041 35 1 0.000000063 0.000000292 -0.000000034 36 1 -0.000000238 -0.000000587 -0.000000390 37 1 -0.000000298 -0.000000913 -0.000000388 38 1 -0.000000367 -0.000001229 -0.000000522 39 1 -0.000000236 -0.000000620 -0.000000528 40 1 -0.000000120 -0.000000300 -0.000000427 41 1 0.000000134 0.000000520 0.000000090 42 1 0.000000340 0.000001188 0.000000417 43 1 0.000000298 0.000000993 0.000000444 44 1 0.000000095 0.000000165 0.000000441 45 1 0.000000057 -0.000000124 0.000000230 46 1 0.000000022 0.000000363 -0.000000412 47 1 0.000000028 0.000000398 -0.000000486 48 1 0.000000113 0.000000614 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000052 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 21 36 DE= 4.00D-11 DEPred=-1.98D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00317 0.00335 0.00409 0.00729 Eigenvalues --- 0.00936 0.00975 0.01265 0.01435 0.01639 Eigenvalues --- 0.01804 0.01893 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02149 0.02172 0.02184 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02246 0.02263 0.02269 0.02296 0.02399 Eigenvalues --- 0.02436 0.02499 0.03148 0.04588 0.04714 Eigenvalues --- 0.04826 0.05031 0.05406 0.05539 0.05603 Eigenvalues --- 0.05685 0.05854 0.06127 0.06685 0.07188 Eigenvalues --- 0.07345 0.08491 0.08716 0.09759 0.12678 Eigenvalues --- 0.15006 0.15306 0.15740 0.15885 0.15950 Eigenvalues --- 0.15982 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16018 0.16056 0.16135 0.16801 0.18098 Eigenvalues --- 0.19038 0.19431 0.20711 0.21613 0.22107 Eigenvalues --- 0.22229 0.22888 0.23065 0.23418 0.23875 Eigenvalues --- 0.24135 0.24484 0.24734 0.24927 0.25004 Eigenvalues --- 0.25042 0.25206 0.25742 0.25930 0.26446 Eigenvalues --- 0.27264 0.27729 0.29438 0.29862 0.30747 Eigenvalues --- 0.32532 0.33419 0.34449 0.34478 0.34554 Eigenvalues --- 0.34593 0.34692 0.34801 0.34947 0.35332 Eigenvalues --- 0.35419 0.35455 0.35479 0.35495 0.35497 Eigenvalues --- 0.35668 0.35869 0.35970 0.36540 0.36846 Eigenvalues --- 0.39630 0.40661 0.41141 0.41934 0.42409 Eigenvalues --- 0.43017 0.44015 0.45505 0.45698 0.46724 Eigenvalues --- 0.46771 0.46913 0.47241 0.47543 0.47673 Eigenvalues --- 0.48061 0.48222 0.49508 0.51292 0.52261 Eigenvalues --- 0.52894 0.54219 0.54270 0.56460 0.59498 Eigenvalues --- 0.63364 0.68270 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.54094922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04714563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 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0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.985711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691585 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378680 9.373281 -0.043542 4 8 0 1.081966 8.428591 4.470358 5 7 0 1.113428 11.198613 5.093700 6 7 0 2.112950 10.926791 5.956980 7 7 0 2.706340 12.604617 4.562064 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762720 4.214045 11.975188 10 6 0 3.041600 11.794649 5.598167 11 6 0 1.484731 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364923 10.059888 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268822 5.362952 9.014390 25 6 0 1.328930 5.935808 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108828 33 1 0 0.841446 12.588985 3.495919 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070410 8.955201 37 1 0 -1.028043 6.773276 10.479551 38 1 0 0.624562 5.739811 11.976433 39 1 0 3.197533 4.971927 8.612787 40 1 0 1.520108 5.990006 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108689 6.144612 46 1 0 -0.477088 6.499360 3.636593 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437633 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204053 3.084474 1.348400 7 N 7.623486 5.338848 5.635646 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686288 13.152305 9.015060 10.156663 10 C 7.200606 5.852158 6.175060 4.054931 2.080287 11 C 6.592683 4.030840 5.232564 3.793907 1.345090 12 C 4.083427 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596430 2.953836 5.048274 16 C 1.735385 4.222687 7.158878 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978926 5.913619 18 C 2.540977 6.344315 8.776013 4.075628 5.330350 19 C 8.184338 11.569831 12.251692 7.980687 9.156937 20 C 3.980199 7.628679 9.475719 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070203 9.945198 11.629839 6.963834 7.947087 23 C 6.760150 10.211670 11.211525 6.766887 7.989233 24 C 6.292576 9.302959 9.906610 5.608475 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832238 3.615248 2.350053 4.943554 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683142 3.682951 32 H 7.984181 6.927350 6.825344 4.780876 3.122297 33 H 6.780889 3.426226 5.023110 4.279750 2.135418 34 H 4.107567 4.777167 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114180 36 H 2.448494 7.238961 10.602544 6.042804 6.837494 37 H 4.420316 8.730398 11.362274 6.580472 7.292249 38 H 6.767612 10.808263 12.679070 7.986233 8.798268 39 H 7.118224 9.743061 9.745484 5.795158 7.449771 40 H 4.921008 7.362143 7.956819 3.617934 5.598885 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150894 2.309998 6.141866 3.358601 2.072825 45 H 3.490245 3.837735 6.765883 2.723381 2.041690 46 H 4.206332 4.649650 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571198 3.937273 5.953894 48 H 4.608619 3.471175 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165235 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468086 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527324 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086048 2.591316 8.147587 24 C 6.350461 8.512129 4.248104 3.509707 7.323557 25 C 5.516687 7.707573 2.867415 4.831875 6.624747 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405120 4.470039 5.182392 11.512817 4.780402 28 C 5.492103 5.049194 6.531704 12.827136 5.631178 29 C 6.183711 5.512577 7.205237 13.915919 6.307457 30 C 5.923191 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873030 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339069 9.630561 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008833 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880996 8.917278 3.349076 7.712243 8.181608 37 H 6.897186 9.108611 4.071668 5.633649 8.099635 38 H 8.084175 10.316600 5.833856 3.489412 9.120604 39 H 6.609844 8.654917 4.888184 3.492787 7.460682 40 H 5.103467 7.185810 2.519623 5.646647 6.187468 41 H 4.193210 4.530802 4.925957 10.705737 4.579140 42 H 7.131761 6.238980 8.278718 14.917990 7.133578 43 H 6.719502 6.099588 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083498 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947293 2.986555 9.629683 6.653497 47 H 6.630697 7.912297 3.468104 10.536602 7.734313 48 H 6.079518 6.931703 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912265 4.670024 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363276 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359680 5.278815 4.930376 5.474306 21 C 8.370734 6.405237 6.525341 6.142855 6.763745 22 C 9.248894 7.484388 7.591485 7.340467 7.878834 23 C 9.245321 7.672714 7.624175 7.538422 7.927537 24 C 8.354842 6.826152 6.591795 6.594008 6.867157 25 C 7.378044 5.627186 5.336121 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688088 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655413 1.921994 2.478138 3.071392 35 H 4.906627 2.738083 2.167709 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669578 37 H 8.617736 6.560512 6.818319 6.309485 7.041295 38 H 10.089362 8.347542 8.554460 8.272139 8.857639 39 H 8.600584 7.281824 6.932477 7.069981 7.209779 40 H 6.823149 5.136234 4.616772 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172838 6.060029 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814064 4.224292 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501541 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755056 7.924992 7.037804 8.875311 7.129673 33 H 5.723047 7.621166 7.213008 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270820 9.758838 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380946 5.136991 5.004853 9.877480 6.125028 45 H 2.551098 3.918055 3.530349 8.123075 4.475492 46 H 2.764023 4.794090 4.184387 8.566095 5.079598 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138779 7.053637 28 C 10.081875 10.990145 10.720330 9.476303 8.415463 29 C 10.842409 11.850338 11.706962 10.517732 9.375582 30 C 10.324192 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081528 7.312729 6.805657 33 H 9.096067 10.058669 10.111654 9.203612 8.147043 34 H 5.108797 6.001963 5.846326 4.728031 3.535700 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091772 8.249178 8.559223 7.780410 6.544206 45 H 5.418974 6.519018 6.815088 6.093756 4.902943 46 H 6.434927 7.421300 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615752 6.440143 7.206156 7.217674 33 H 3.136266 3.644278 4.052975 4.054660 3.593207 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141670 8.176614 9.460144 10.594219 10.575110 40 H 5.886780 6.115936 7.455477 8.464817 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925204 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948875 0.000000 35 H 2.827374 7.117698 4.776948 3.481403 0.000000 36 H 7.848139 8.728325 8.546223 5.224233 5.204019 37 H 9.140578 8.371168 9.278392 5.638623 6.814374 38 H 11.037119 9.115512 10.903088 7.026474 8.939477 39 H 9.435244 7.361167 9.473809 5.014762 8.079271 40 H 7.117525 6.436863 7.552847 2.747202 5.623711 41 H 3.368710 5.271353 4.201149 3.168952 4.519356 42 H 3.389585 7.988522 4.821680 6.929527 6.058660 43 H 2.135534 8.008340 4.105458 6.553392 4.570352 44 H 2.801734 5.152644 2.686788 3.638925 2.562767 45 H 4.102391 4.592398 3.791106 2.551829 3.022912 46 H 4.247163 7.396649 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958343 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329119 5.426662 42 H 11.086757 12.243473 13.919504 11.570076 9.483818 43 H 9.718842 11.164179 13.134065 11.538730 9.227536 44 H 6.028012 7.105943 9.058811 8.293857 6.098470 45 H 4.823544 5.523791 7.339832 6.663869 4.587478 46 H 5.805569 6.870565 8.446507 6.371687 4.036151 47 H 5.371648 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106606 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762476 4.400700 47 H 4.892258 6.873382 5.985402 4.909552 4.820880 48 H 3.550007 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899743395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3103 757. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000163 -0.000000093 2 9 0.000000181 0.000000547 0.000000301 3 9 0.000000228 0.000000997 0.000000253 4 8 0.000000084 0.000000183 -0.000000287 5 7 -0.000000000 0.000000094 0.000000458 6 7 0.000000135 -0.000000121 0.000000835 7 7 -0.000000170 0.000000177 0.000000764 8 7 -0.000000104 -0.000000079 -0.000000301 9 7 -0.000000432 -0.000001267 -0.000000669 10 6 0.000000067 -0.000000326 0.000000586 11 6 0.000000253 0.000000296 0.000000747 12 6 0.000000267 -0.000000006 0.000000240 13 6 0.000000225 0.000000375 0.000000212 14 6 0.000000153 0.000000068 -0.000000104 15 6 -0.000000018 0.000000389 -0.000000287 16 6 -0.000000153 -0.000000112 -0.000000267 17 6 -0.000000101 -0.000000315 -0.000000519 18 6 -0.000000180 -0.000000580 0.000000009 19 6 -0.000000283 -0.000001183 -0.000000556 20 6 -0.000000192 -0.000000514 -0.000000464 21 6 -0.000000274 -0.000000834 -0.000000564 22 6 -0.000000242 -0.000001005 -0.000000530 23 6 -0.000000366 -0.000000924 -0.000000441 24 6 -0.000000377 -0.000000653 -0.000000627 25 6 -0.000000149 -0.000000538 -0.000000358 26 6 0.000000219 0.000000508 0.000000124 27 6 0.000000248 0.000000570 0.000000166 28 6 0.000000200 0.000000876 0.000000178 29 6 0.000000366 0.000001006 0.000000368 30 6 0.000000258 0.000000869 0.000000456 31 6 0.000000034 0.000000728 0.000000126 32 1 0.000000065 -0.000000198 0.000000795 33 1 0.000000231 0.000000353 0.000000842 34 1 -0.000000104 -0.000000064 0.000000225 35 1 0.000000111 0.000000388 -0.000000035 36 1 -0.000000169 -0.000000600 -0.000000379 37 1 -0.000000270 -0.000000874 -0.000000367 38 1 -0.000000353 -0.000001209 -0.000000488 39 1 -0.000000217 -0.000000668 -0.000000501 40 1 -0.000000132 -0.000000369 -0.000000411 41 1 0.000000105 0.000000551 0.000000137 42 1 0.000000358 0.000001176 0.000000448 43 1 0.000000295 0.000000982 0.000000463 44 1 0.000000089 0.000000142 0.000000398 45 1 -0.000000043 -0.000000054 0.000000330 46 1 0.000000060 0.000000392 -0.000000414 47 1 0.000000038 0.000000384 -0.000000508 48 1 0.000000117 0.000000610 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000464 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 0.000000059 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 21 37 DE= -4.14D-11 DEPred=-1.99D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00302 0.00322 0.00404 0.00736 Eigenvalues --- 0.00942 0.00970 0.01269 0.01422 0.01638 Eigenvalues --- 0.01804 0.01894 0.02046 0.02078 0.02081 Eigenvalues --- 0.02139 0.02150 0.02174 0.02184 0.02193 Eigenvalues --- 0.02201 0.02211 0.02220 0.02231 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02298 0.02401 Eigenvalues --- 0.02435 0.02499 0.03149 0.04607 0.04716 Eigenvalues --- 0.04833 0.05026 0.05429 0.05548 0.05604 Eigenvalues --- 0.05617 0.05903 0.06156 0.06689 0.07175 Eigenvalues --- 0.07408 0.08484 0.08734 0.09766 0.12675 Eigenvalues --- 0.15034 0.15297 0.15816 0.15884 0.15950 Eigenvalues --- 0.15980 0.16000 0.16004 0.16006 0.16009 Eigenvalues --- 0.16018 0.16057 0.16136 0.16796 0.18187 Eigenvalues --- 0.19046 0.19443 0.20671 0.21687 0.22108 Eigenvalues --- 0.22277 0.22906 0.23053 0.23420 0.23864 Eigenvalues --- 0.24128 0.24477 0.24736 0.24929 0.25003 Eigenvalues --- 0.25044 0.25198 0.25741 0.25961 0.26415 Eigenvalues --- 0.27249 0.27742 0.29440 0.29891 0.30735 Eigenvalues --- 0.32567 0.33423 0.34448 0.34483 0.34553 Eigenvalues --- 0.34594 0.34692 0.34799 0.34932 0.35335 Eigenvalues --- 0.35419 0.35455 0.35478 0.35495 0.35498 Eigenvalues --- 0.35668 0.35874 0.35971 0.36563 0.36892 Eigenvalues --- 0.39632 0.40632 0.41187 0.41951 0.42408 Eigenvalues --- 0.43002 0.44068 0.45505 0.45750 0.46739 Eigenvalues --- 0.46792 0.46915 0.47313 0.47562 0.47672 Eigenvalues --- 0.48065 0.48239 0.49439 0.51389 0.52355 Eigenvalues --- 0.52758 0.54212 0.54310 0.56490 0.59513 Eigenvalues --- 0.63326 0.68359 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.41463166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07030617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -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 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.095211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974938 6.691587 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378692 9.373296 -0.043536 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198617 5.093701 6 7 0 2.112955 10.926791 5.956965 7 7 0 2.706313 12.604642 4.562065 8 7 0 -0.487936 7.381307 6.489930 9 7 0 3.762712 4.214031 11.975187 10 6 0 3.041593 11.794661 5.598152 11 6 0 1.484704 12.195798 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055892 9.193764 4.179899 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360901 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183343 7.278054 8.048583 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979413 4.694985 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815828 5.791431 10.910035 23 6 0 2.015227 5.285468 10.389868 24 6 0 2.268803 5.362912 9.014385 25 6 0 1.328914 5.935772 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660366 29 6 0 0.325421 10.512478 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902959 10.438550 2.106961 32 1 0 3.993758 11.848203 6.108802 33 1 0 0.841406 12.589010 3.495944 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211838 8.971953 4.139192 36 1 0 -2.733393 7.070425 8.955206 37 1 0 -1.028014 6.773335 10.479557 38 1 0 0.624587 5.739865 11.976441 39 1 0 3.197502 4.971860 8.612779 40 1 0 1.520080 5.989945 7.106784 41 1 0 1.956582 8.684926 2.416848 42 1 0 0.447561 10.832062 -0.976953 43 1 0 -1.582526 11.482807 0.372539 44 1 0 -0.939807 11.085912 4.832634 45 1 0 -0.256296 10.108681 6.144615 46 1 0 -0.477077 6.499356 3.636592 47 1 0 -2.252737 6.509388 3.634592 48 1 0 -1.361421 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437622 3.888977 5.596777 2.839473 0.000000 6 N 5.918183 5.188616 6.204028 3.084469 1.348401 7 N 7.623473 5.338837 5.635645 4.481778 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368712 9 N 9.343694 12.686288 13.152308 9.015060 10.156674 10 C 7.200602 5.852150 6.175037 4.054934 2.080286 11 C 6.592666 4.030831 5.232576 3.793925 1.345090 12 C 4.083414 3.011654 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953834 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913610 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251696 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719643 10.832600 6.077247 7.038115 22 C 6.070203 9.945188 11.629833 6.963825 7.947072 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292575 9.302966 9.906623 5.608485 7.124754 25 C 4.977725 7.983205 8.967966 4.470135 6.101142 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587221 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917964 2.342494 3.607040 4.794257 4.712973 31 C 5.597729 1.353304 4.065543 3.683143 3.682947 32 H 7.984181 6.927341 6.825311 4.780876 3.122297 33 H 6.780866 3.426217 5.023144 4.279775 2.135418 34 H 4.107565 4.777167 5.736215 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837482 37 H 4.420317 8.730377 11.362259 6.580453 7.292208 38 H 6.767613 10.808247 12.679059 7.986219 8.798241 39 H 7.118222 9.743076 9.745505 5.795178 7.449819 40 H 4.921006 7.362160 7.956843 3.617962 5.598940 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444103 44 H 4.150873 2.310000 6.141867 3.358601 2.072824 45 H 3.490233 3.837739 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473417 2.616817 5.170677 47 H 3.463876 4.388757 6.571205 3.937271 5.953896 48 H 4.608626 3.471176 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418965 0.000000 9 N 9.165251 11.246008 7.628086 0.000000 10 C 1.320725 1.357187 5.721061 9.932398 0.000000 11 C 2.201814 1.320710 5.656399 11.324944 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296247 4.405669 2.967811 10.007297 4.286085 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732347 6.921333 3.169731 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012181 8.027271 2.305312 7.756419 7.328322 18 C 5.224960 7.352871 1.377458 6.859067 6.529223 19 C 8.230978 10.370677 6.482977 1.162281 9.083458 20 C 5.612502 7.850217 2.461056 5.390268 6.832295 21 C 6.527311 8.781607 3.730561 4.829838 7.703867 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175284 9.381428 5.086048 2.591316 8.147611 24 C 6.350500 8.512180 4.248106 3.509706 7.323608 25 C 5.516727 7.707620 2.867417 4.831874 6.624795 26 C 4.029904 4.367322 4.424534 11.343388 4.657591 27 C 4.405101 4.470040 5.182395 11.512818 4.780386 28 C 5.492082 5.049190 6.531707 12.827138 5.631158 29 C 6.183692 5.512568 7.205238 13.915921 6.307435 30 C 5.923177 5.425253 6.685441 13.785935 6.214358 31 C 4.914941 4.873021 5.359981 12.565628 5.439388 32 H 2.099875 2.149909 6.339085 9.630598 1.081780 33 H 3.230547 2.148194 6.152338 12.270772 3.145010 34 H 3.233824 5.008849 1.918666 8.161367 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880996 8.917267 3.349076 7.712241 8.181607 37 H 6.897153 9.108570 4.071663 5.633649 8.099601 38 H 8.084153 10.316575 5.833853 3.489413 9.120584 39 H 6.609901 8.654993 4.888187 3.492786 7.460757 40 H 5.103531 7.185886 2.519628 5.646646 6.187543 41 H 4.193189 4.530808 4.925961 10.705738 4.579126 42 H 7.131741 6.238968 8.278720 14.917992 7.133555 43 H 6.719490 6.099572 7.445999 14.697895 6.984752 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947301 2.986552 9.629677 6.653496 47 H 6.630696 7.912301 3.468101 10.536594 7.734313 48 H 6.079512 6.931707 4.176624 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880322 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812764 3.912265 4.670030 18 C 6.663249 4.379509 4.266000 3.667915 4.343604 19 C 10.363293 8.961946 8.923800 8.915194 9.256439 20 C 7.376895 5.359675 5.278813 4.930375 5.474304 21 C 8.370713 6.405215 6.525329 6.142851 6.763748 22 C 9.248880 7.484370 7.591475 7.340464 7.878835 23 C 9.245335 7.672712 7.624174 7.538421 7.927533 24 C 8.354881 6.826166 6.591804 6.594008 6.867148 25 C 7.378082 5.627203 5.336132 5.232289 5.557641 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712765 3.581058 2.532266 3.619931 3.662262 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623707 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372496 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124332 5.740304 5.872064 4.948582 5.669586 37 H 8.617692 6.560475 6.818298 6.309478 7.041301 38 H 10.089333 8.347515 8.554445 8.272134 8.857643 39 H 8.600645 7.281852 6.932494 7.069984 7.209767 40 H 6.823214 5.136269 4.616795 4.606913 4.785972 41 H 3.998287 3.821012 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058082 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288325 6.759536 27 C 4.869351 7.232395 6.549338 10.522922 7.366382 28 C 6.123721 8.524806 7.901937 11.858105 8.746119 29 C 6.573578 8.983547 8.547985 12.907241 9.543144 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755064 7.924997 7.037817 8.875345 7.129692 33 H 5.723044 7.621146 7.213003 11.279486 8.074446 34 H 2.433736 4.182066 3.166856 7.099152 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772832 8.661210 13.620063 9.866842 44 H 3.380937 5.136972 5.004841 9.877477 6.125020 45 H 2.551097 3.918042 3.530341 8.123073 4.475485 46 H 2.764025 4.794098 4.184390 8.566089 5.079598 47 H 2.689798 4.480957 4.392636 9.427236 5.577712 48 H 3.434259 5.704088 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033062 9.074297 9.028007 7.919018 6.708082 27 C 8.699062 9.606958 9.361171 8.138791 7.053649 28 C 10.081866 10.990138 10.720332 9.476315 8.415475 29 C 10.842399 11.850330 11.706963 10.517743 9.375592 30 C 10.324181 11.431936 11.451326 10.356735 9.125761 31 C 8.970230 10.101686 10.182172 9.139731 7.877114 32 H 7.909149 8.356767 8.081559 7.312788 6.805712 33 H 9.096042 10.058652 10.111665 9.203648 8.147077 34 H 5.108787 6.001954 5.846325 4.728041 3.535712 35 H 6.800743 8.070118 8.398167 7.541143 6.166373 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667687 7.393290 6.409456 42 H 11.919853 12.916813 12.744681 11.534962 10.414690 43 H 11.054069 12.214037 12.316563 11.267979 10.004394 44 H 7.091746 8.249157 8.559219 7.780421 6.544217 45 H 5.418949 6.518998 6.815084 6.093770 4.902959 46 H 6.434931 7.421303 7.300126 6.144267 4.914784 47 H 6.773297 7.928658 8.083765 7.120457 5.809585 48 H 7.826724 8.928721 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615730 6.440115 7.206129 7.217653 33 H 3.136285 3.644309 4.053006 4.054681 3.593217 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336885 9.143950 10.513536 11.160258 10.517633 38 H 10.053582 10.631706 12.017013 12.847750 12.383268 39 H 8.141688 8.176634 9.460164 10.594238 10.575128 40 H 5.886802 6.115961 7.455500 8.464838 8.307024 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429307 46 H 3.321232 3.652125 4.734630 5.440586 5.223460 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187379 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431994 4.999039 4.948894 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728329 8.546199 5.224231 5.204020 37 H 9.140558 8.371139 9.278343 5.638606 6.814367 38 H 11.037104 9.115497 10.903056 7.026461 8.939473 39 H 9.435261 7.361251 9.473867 5.014778 8.079275 40 H 7.117544 6.436942 7.552908 2.747231 5.623717 41 H 3.368710 5.271331 4.201183 3.168953 4.519356 42 H 3.389585 7.988491 4.821700 6.929528 6.058659 43 H 2.135534 8.008319 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562761 45 H 4.102393 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396645 6.232340 2.647489 3.061983 47 H 4.426497 8.581571 6.823104 3.881604 2.514065 48 H 3.065149 7.872423 5.721178 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306562 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300535 4.958343 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807342 10.091254 7.329140 5.426689 42 H 11.086756 12.243456 13.919491 11.570095 9.483839 43 H 9.718837 11.164159 13.134050 11.538746 9.227554 44 H 6.027992 7.105902 9.058781 8.293880 6.098498 45 H 4.823529 5.523749 7.339803 6.663894 4.587512 46 H 5.805578 6.870573 8.446512 6.371673 4.036133 47 H 5.371659 6.958676 8.857629 7.539989 5.153648 48 H 6.700755 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396256 6.058948 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898572813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3613 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000172 -0.000000258 2 9 0.000000160 0.000000554 0.000000315 3 9 0.000000272 0.000000958 0.000000245 4 8 0.000000059 0.000000184 0.000000018 5 7 0.000000042 -0.000000087 0.000000594 6 7 -0.000000019 -0.000000018 0.000000440 7 7 0.000000354 0.000000055 0.000000964 8 7 -0.000000056 -0.000000182 -0.000000314 9 7 -0.000000428 -0.000001265 -0.000000670 10 6 0.000000088 -0.000000016 0.000000697 11 6 0.000000107 0.000000152 0.000000762 12 6 0.000000039 0.000000110 0.000000340 13 6 0.000000009 0.000000245 0.000000042 14 6 0.000000012 0.000000238 -0.000000133 15 6 0.000000081 0.000000443 -0.000000329 16 6 0.000000008 0.000000014 -0.000000122 17 6 -0.000000230 -0.000000437 -0.000000286 18 6 -0.000000135 -0.000000307 -0.000000441 19 6 -0.000000322 -0.000001154 -0.000000550 20 6 -0.000000184 -0.000000629 -0.000000363 21 6 -0.000000266 -0.000000836 -0.000000355 22 6 -0.000000340 -0.000001036 -0.000000489 23 6 -0.000000278 -0.000000960 -0.000000539 24 6 -0.000000182 -0.000000707 -0.000000435 25 6 -0.000000207 -0.000000510 -0.000000484 26 6 0.000000139 0.000000499 0.000000220 27 6 0.000000144 0.000000633 0.000000197 28 6 0.000000246 0.000000861 0.000000287 29 6 0.000000289 0.000000991 0.000000368 30 6 0.000000266 0.000000893 0.000000373 31 6 0.000000246 0.000000629 0.000000334 32 1 0.000000021 -0.000000211 0.000000756 33 1 0.000000138 0.000000370 0.000000699 34 1 0.000000018 -0.000000027 -0.000000065 35 1 0.000000059 0.000000284 -0.000000029 36 1 -0.000000203 -0.000000569 -0.000000418 37 1 -0.000000271 -0.000000910 -0.000000394 38 1 -0.000000366 -0.000001220 -0.000000505 39 1 -0.000000225 -0.000000635 -0.000000535 40 1 -0.000000130 -0.000000307 -0.000000428 41 1 0.000000152 0.000000510 0.000000097 42 1 0.000000340 0.000001186 0.000000427 43 1 0.000000300 0.000000990 0.000000455 44 1 0.000000087 0.000000164 0.000000425 45 1 0.000000036 -0.000000131 0.000000254 46 1 0.000000027 0.000000350 -0.000000409 47 1 0.000000032 0.000000405 -0.000000483 48 1 0.000000110 0.000000610 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 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 21 38 DE= 2.05D-11 DEPred=-1.10D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00316 0.00325 0.00404 0.00727 Eigenvalues --- 0.00931 0.00970 0.01272 0.01433 0.01640 Eigenvalues --- 0.01804 0.01894 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02148 0.02172 0.02184 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02246 0.02263 0.02270 0.02296 0.02397 Eigenvalues --- 0.02436 0.02499 0.03150 0.04594 0.04719 Eigenvalues --- 0.04827 0.05027 0.05412 0.05540 0.05602 Eigenvalues --- 0.05688 0.05861 0.06124 0.06691 0.07203 Eigenvalues --- 0.07362 0.08490 0.08736 0.09766 0.12676 Eigenvalues --- 0.15003 0.15305 0.15780 0.15885 0.15949 Eigenvalues --- 0.15978 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16019 0.16058 0.16134 0.16809 0.18109 Eigenvalues --- 0.19043 0.19454 0.20751 0.21625 0.22108 Eigenvalues --- 0.22241 0.22893 0.23065 0.23422 0.23872 Eigenvalues --- 0.24132 0.24495 0.24745 0.24928 0.25008 Eigenvalues --- 0.25046 0.25212 0.25743 0.25956 0.26439 Eigenvalues --- 0.27265 0.27758 0.29446 0.29883 0.30737 Eigenvalues --- 0.32564 0.33417 0.34448 0.34482 0.34554 Eigenvalues --- 0.34598 0.34692 0.34801 0.34937 0.35334 Eigenvalues --- 0.35419 0.35455 0.35479 0.35496 0.35499 Eigenvalues --- 0.35668 0.35875 0.35971 0.36554 0.36852 Eigenvalues --- 0.39611 0.40623 0.41164 0.41936 0.42411 Eigenvalues --- 0.43013 0.44037 0.45507 0.45752 0.46750 Eigenvalues --- 0.46788 0.46915 0.47255 0.47559 0.47672 Eigenvalues --- 0.48069 0.48252 0.49491 0.51321 0.52289 Eigenvalues --- 0.52842 0.54250 0.54254 0.56475 0.59512 Eigenvalues --- 0.63325 0.68281 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.66955018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04792322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 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0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 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0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.017044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378680 9.373281 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113428 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706340 12.604616 4.562064 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762721 4.214047 11.975187 10 6 0 3.041601 11.794647 5.598166 11 6 0 1.484731 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278044 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364922 10.059888 22 6 0 0.815815 5.791403 10.910030 23 6 0 2.015231 5.285477 10.389868 24 6 0 2.268822 5.362954 9.014390 25 6 0 1.328930 5.935810 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848188 6.108828 33 1 0 0.841446 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733399 7.070409 8.955201 37 1 0 -1.028044 6.773275 10.479551 38 1 0 0.624562 5.739810 11.976433 39 1 0 3.197534 4.971930 8.612787 40 1 0 1.520108 5.990008 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477089 6.499360 3.636592 47 1 0 -2.252748 6.509399 3.634596 48 1 0 -1.361432 7.422667 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437634 3.888981 5.596781 2.839467 0.000000 6 N 5.918185 5.188620 6.204052 3.084474 1.348401 7 N 7.623487 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152304 9.015059 10.156661 10 C 7.200607 5.852159 6.175059 4.054931 2.080287 11 C 6.592684 4.030840 5.232564 3.793907 1.345090 12 C 4.083427 3.011653 5.823214 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596430 2.953836 5.048274 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978926 5.913619 18 C 2.540977 6.344315 8.776013 4.075628 5.330350 19 C 8.184338 11.569830 12.251692 7.980686 9.156936 20 C 3.980199 7.628679 9.475719 4.753257 6.040093 21 C 4.696307 8.719656 10.832607 6.077258 7.038135 22 C 6.070202 9.945198 11.629838 6.963833 7.947087 23 C 6.760150 10.211670 11.211524 6.766886 7.989231 24 C 6.292576 9.302958 9.906609 5.608474 7.124721 25 C 4.977727 7.983197 8.967952 4.470122 6.101109 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832239 3.615248 2.350053 4.943554 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825342 4.780876 3.122297 33 H 6.780890 3.426226 5.023110 4.279750 2.135418 34 H 4.107567 4.777167 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223284 3.354712 4.114180 36 H 2.448494 7.238961 10.602544 6.042804 6.837494 37 H 4.420316 8.730399 11.362274 6.580472 7.292249 38 H 6.767612 10.808263 12.679070 7.986233 8.798268 39 H 7.118224 9.743060 9.745482 5.795157 7.449768 40 H 4.921008 7.362142 7.956818 3.617933 5.598883 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358197 2.554325 4.507151 5.763672 5.444109 44 H 4.150895 2.309999 6.141866 3.358601 2.072825 45 H 3.490246 3.837735 6.765884 2.723382 2.041690 46 H 4.206332 4.649649 5.473410 2.616820 5.170676 47 H 3.463861 4.388757 6.571198 3.937273 5.953895 48 H 4.608618 3.471175 4.877805 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418953 0.000000 9 N 9.165233 11.245977 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932367 0.000000 11 C 2.201813 1.320710 5.656390 11.324924 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720846 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012181 8.027279 2.305312 7.756420 7.328323 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230960 10.370649 6.482977 1.162281 9.083429 20 C 5.612491 7.850205 2.461056 5.390269 6.832280 21 C 6.527324 8.781622 3.730564 4.829838 7.703878 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175268 9.381404 5.086048 2.591316 8.147585 24 C 6.350459 8.512127 4.248104 3.509707 7.323555 25 C 5.516685 7.707570 2.867415 4.831875 6.624744 26 C 4.029916 4.367323 4.424533 11.343386 4.657602 27 C 4.405120 4.470038 5.182392 11.512816 4.780401 28 C 5.492103 5.049193 6.531704 12.827135 5.631178 29 C 6.183711 5.512577 7.205237 13.915918 6.307456 30 C 5.923191 5.425265 6.685441 13.785934 6.214375 31 C 4.914952 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339069 9.630559 1.081780 33 H 3.230546 2.148194 6.152332 12.270754 3.145011 34 H 3.233823 5.008833 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880996 8.917279 3.349076 7.712243 8.181609 37 H 6.897187 9.108612 4.071668 5.633649 8.099636 38 H 8.084174 10.316600 5.833856 3.489412 9.120604 39 H 6.609841 8.654913 4.888184 3.492787 7.460679 40 H 5.103464 7.185807 2.519623 5.646647 6.187465 41 H 4.193210 4.530801 4.925957 10.705736 4.579139 42 H 7.131761 6.238979 8.278718 14.917989 7.133578 43 H 6.719503 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947292 2.986556 9.629684 6.653497 47 H 6.630698 7.912296 3.468105 10.536602 7.734313 48 H 6.079519 6.931703 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812769 3.912265 4.670024 18 C 6.663249 4.379516 4.266002 3.667915 4.343603 19 C 10.363274 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370734 6.405237 6.525341 6.142855 6.763745 22 C 9.248893 7.484388 7.591485 7.340467 7.878834 23 C 9.245319 7.672713 7.624174 7.538422 7.927537 24 C 8.354839 6.826150 6.591794 6.594007 6.867157 25 C 7.378042 5.627185 5.336120 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636860 31 C 3.670339 3.108358 2.562047 3.123348 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655412 1.921994 2.478138 3.071392 35 H 4.906627 2.738083 2.167708 1.093643 2.154328 36 H 8.124350 5.740318 5.872068 4.948581 5.669578 37 H 8.617737 6.560513 6.818319 6.309485 7.041295 38 H 10.089362 8.347542 8.554460 8.272138 8.857639 39 H 8.600581 7.281822 6.932476 7.069981 7.209780 40 H 6.823147 5.136232 4.616771 4.606908 4.785987 41 H 3.998270 3.821013 2.723476 3.860206 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060029 43 H 5.011321 5.073068 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288323 6.759536 27 C 4.869349 7.232394 6.549337 10.522920 7.366380 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547984 12.907239 9.543143 30 C 5.868355 8.212475 7.959489 12.726233 9.090407 31 C 4.526732 6.850624 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037804 8.875309 7.129672 33 H 5.723047 7.621166 7.213007 11.279470 8.074444 34 H 2.433735 4.182068 3.166857 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925184 10.613749 43 H 6.513482 8.772837 8.661212 13.620062 9.866843 44 H 3.380946 5.136992 5.004853 9.877479 6.125028 45 H 2.551098 3.918056 3.530349 8.123074 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480947 4.392634 9.427243 5.577714 48 H 3.434259 5.704082 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919007 6.708070 27 C 8.699071 9.606965 9.361169 8.138778 7.053636 28 C 10.081875 10.990145 10.720329 9.476302 8.415463 29 C 10.842409 11.850338 11.706962 10.517731 9.375581 30 C 10.324192 11.431945 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139721 7.877104 32 H 7.909155 8.356766 8.081527 7.312726 6.805655 33 H 9.096067 10.058668 10.111653 9.203610 8.147041 34 H 5.108797 6.001962 5.846325 4.728030 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667684 7.393277 6.409442 42 H 11.919862 12.916821 12.744680 11.534951 10.414679 43 H 11.054081 12.214046 12.316563 11.267970 10.004385 44 H 7.091772 8.249177 8.559223 7.780408 6.544204 45 H 5.418974 6.519018 6.815087 6.093755 4.902942 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809601 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217674 33 H 3.136266 3.644278 4.052975 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207850 37 H 8.336905 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141669 8.176613 9.460143 10.594218 10.575109 40 H 5.886778 6.115935 7.455476 8.464816 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004870 4.723964 5.637171 5.958864 5.405156 48 H 2.663112 3.187374 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948875 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848139 8.728326 8.546224 5.224233 5.204019 37 H 9.140579 8.371169 9.278393 5.638623 6.814374 38 H 11.037119 9.115512 10.903088 7.026474 8.939477 39 H 9.435243 7.361163 9.473806 5.014760 8.079271 40 H 7.117524 6.436859 7.552845 2.747201 5.623711 41 H 3.368710 5.271352 4.201149 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008340 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551829 3.022911 46 H 4.247162 7.396648 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065146 7.872430 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091265 7.329117 5.426661 42 H 11.086757 12.243474 13.919504 11.570075 9.483817 43 H 9.718842 11.164179 13.134065 11.538729 9.227536 44 H 6.028013 7.105944 9.058812 8.293856 6.098468 45 H 4.823544 5.523791 7.339832 6.663867 4.587476 46 H 5.805569 6.870565 8.446508 6.371688 4.036152 47 H 5.371648 6.958660 8.857620 7.540012 5.153675 48 H 6.700748 8.106606 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400701 47 H 4.892258 6.873382 5.985402 4.909552 4.820880 48 H 3.550007 5.132242 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899884324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2439 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2600 479. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000000166 -0.000000105 2 9 0.000000173 0.000000545 0.000000317 3 9 0.000000234 0.000000994 0.000000261 4 8 0.000000077 0.000000159 -0.000000187 5 7 -0.000000017 0.000000055 0.000000477 6 7 0.000000129 -0.000000177 0.000000792 7 7 -0.000000094 0.000000098 0.000000877 8 7 -0.000000013 -0.000000118 -0.000000336 9 7 -0.000000375 -0.000001303 -0.000000616 10 6 0.000000084 -0.000000171 0.000000517 11 6 0.000000260 0.000000334 0.000000716 12 6 0.000000212 0.000000028 0.000000257 13 6 0.000000185 0.000000307 0.000000191 14 6 0.000000139 0.000000113 -0.000000101 15 6 -0.000000017 0.000000398 -0.000000301 16 6 -0.000000200 -0.000000067 -0.000000283 17 6 -0.000000156 -0.000000323 -0.000000501 18 6 -0.000000245 -0.000000535 -0.000000002 19 6 -0.000000563 -0.000001007 -0.000000807 20 6 -0.000000177 -0.000000533 -0.000000446 21 6 -0.000000264 -0.000000846 -0.000000453 22 6 -0.000000100 -0.000001070 -0.000000571 23 6 -0.000000259 -0.000000989 -0.000000379 24 6 -0.000000357 -0.000000694 -0.000000408 25 6 -0.000000090 -0.000000567 -0.000000383 26 6 0.000000186 0.000000524 0.000000139 27 6 0.000000247 0.000000582 0.000000152 28 6 0.000000208 0.000000882 0.000000185 29 6 0.000000345 0.000001002 0.000000383 30 6 0.000000277 0.000000867 0.000000426 31 6 0.000000076 0.000000706 0.000000156 32 1 0.000000043 -0.000000219 0.000000792 33 1 0.000000203 0.000000356 0.000000826 34 1 -0.000000082 -0.000000029 0.000000130 35 1 0.000000106 0.000000373 -0.000000036 36 1 -0.000000163 -0.000000586 -0.000000391 37 1 -0.000000271 -0.000000859 -0.000000374 38 1 -0.000000366 -0.000001180 -0.000000522 39 1 -0.000000259 -0.000000665 -0.000000525 40 1 -0.000000146 -0.000000371 -0.000000432 41 1 0.000000113 0.000000545 0.000000133 42 1 0.000000355 0.000001179 0.000000447 43 1 0.000000295 0.000000982 0.000000465 44 1 0.000000088 0.000000142 0.000000399 45 1 -0.000000036 -0.000000073 0.000000331 46 1 0.000000062 0.000000379 -0.000000410 47 1 0.000000046 0.000000394 -0.000000503 48 1 0.000000117 0.000000607 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000463 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 0.000000061 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 1.55D-11 DEPred=-1.02D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00327 0.00412 0.00744 Eigenvalues --- 0.00947 0.00965 0.01270 0.01422 0.01639 Eigenvalues --- 0.01804 0.01895 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02193 Eigenvalues --- 0.02201 0.02210 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02263 0.02269 0.02298 0.02403 Eigenvalues --- 0.02435 0.02499 0.03151 0.04608 0.04717 Eigenvalues --- 0.04846 0.05023 0.05429 0.05546 0.05588 Eigenvalues --- 0.05603 0.05928 0.06171 0.06694 0.07171 Eigenvalues --- 0.07409 0.08486 0.08722 0.09767 0.12670 Eigenvalues --- 0.15003 0.15294 0.15820 0.15883 0.15944 Eigenvalues --- 0.15974 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16019 0.16059 0.16134 0.16809 0.18236 Eigenvalues --- 0.19029 0.19430 0.20604 0.21716 0.22108 Eigenvalues --- 0.22292 0.22899 0.23048 0.23427 0.23860 Eigenvalues --- 0.24124 0.24492 0.24742 0.24924 0.25007 Eigenvalues --- 0.25051 0.25208 0.25738 0.25987 0.26404 Eigenvalues --- 0.27251 0.27768 0.29448 0.29893 0.30722 Eigenvalues --- 0.32594 0.33466 0.34445 0.34485 0.34554 Eigenvalues --- 0.34594 0.34696 0.34799 0.34927 0.35335 Eigenvalues --- 0.35418 0.35455 0.35475 0.35496 0.35499 Eigenvalues --- 0.35669 0.35878 0.35972 0.36548 0.36905 Eigenvalues --- 0.39642 0.40638 0.41110 0.41884 0.42412 Eigenvalues --- 0.42997 0.44025 0.45496 0.45777 0.46764 Eigenvalues --- 0.46857 0.46937 0.47233 0.47554 0.47667 Eigenvalues --- 0.48070 0.48262 0.49424 0.51391 0.52338 Eigenvalues --- 0.52710 0.54210 0.54284 0.56497 0.59481 Eigenvalues --- 0.63186 0.68323 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.44596458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04959978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 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0.00000 0.01420 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.072711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963635 7.974941 6.691587 2 9 0 -2.003626 10.810983 2.800687 3 9 0 2.378697 9.373302 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198618 5.093701 6 7 0 2.112957 10.926790 5.956959 7 7 0 2.706303 12.604651 4.562067 8 7 0 -0.487936 7.381304 6.489929 9 7 0 3.762709 4.214027 11.975187 10 6 0 3.041590 11.794666 5.598147 11 6 0 1.484695 12.195805 4.270877 12 6 0 -0.111033 10.433425 5.112743 13 6 0 -0.055892 9.193762 4.179899 14 6 0 -1.351449 8.339796 4.376188 15 6 0 -1.360897 7.115033 3.454434 16 6 0 -1.473500 7.892409 5.806007 17 6 0 -2.183342 7.278058 8.048583 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979411 4.694981 11.263833 20 6 0 0.123864 6.440384 8.680173 21 6 0 -0.114461 6.364966 10.059894 22 6 0 0.815833 5.791442 10.910037 23 6 0 2.015225 5.285465 10.389869 24 6 0 2.268796 5.362896 9.014383 25 6 0 1.328907 5.935757 8.172654 26 6 0 0.064175 9.648491 2.730734 27 6 0 1.180775 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512481 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902958 10.438550 2.106961 32 1 0 3.993756 11.848208 6.108794 33 1 0 0.841392 12.589019 3.495953 34 1 0 0.910512 7.991731 5.326741 35 1 0 -2.211837 8.971950 4.139190 36 1 0 -2.733391 7.070430 8.955207 37 1 0 -1.028002 6.773360 10.479560 38 1 0 0.624597 5.739887 11.976444 39 1 0 3.197489 4.971832 8.612776 40 1 0 1.520069 5.989920 7.106781 41 1 0 1.956585 8.684928 2.416849 42 1 0 0.447564 10.832065 -0.976951 43 1 0 -1.582525 11.482807 0.372539 44 1 0 -0.939810 11.085908 4.832636 45 1 0 -0.256296 10.108678 6.144615 46 1 0 -0.477074 6.499353 3.636592 47 1 0 -2.252734 6.509385 3.634590 48 1 0 -1.361416 7.422655 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637518 4.240817 4.790533 0.000000 5 N 5.437617 3.888975 5.596775 2.839475 0.000000 6 N 5.918181 5.188614 6.204019 3.084467 1.348401 7 N 7.623468 5.338833 5.635646 4.481784 2.190172 8 N 2.553851 5.260277 7.407548 2.764068 4.368715 9 N 9.343693 12.686288 13.152310 9.015061 10.156678 10 C 7.200599 5.852146 6.175030 4.054936 2.080286 11 C 6.592660 4.030828 5.232581 3.793932 1.345090 12 C 4.083409 3.011654 5.823213 2.419772 1.444008 13 C 4.031014 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002382 5.875037 2.436860 3.842297 15 C 3.713134 3.807957 5.596438 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328844 9.522846 4.978923 5.913606 18 C 2.540977 6.344310 8.776017 4.075627 5.330349 19 C 8.184336 11.569830 12.251697 7.980688 9.156951 20 C 3.980199 7.628675 9.475723 4.753257 6.040098 21 C 4.696308 8.719638 10.832598 6.077244 7.038107 22 C 6.070203 9.945184 11.629831 6.963822 7.947067 23 C 6.760149 10.211669 11.211530 6.766888 7.989244 24 C 6.292574 9.302970 9.906629 5.608491 7.124767 25 C 4.977725 7.983209 8.967971 4.470142 6.101155 26 C 5.258968 2.373200 3.623438 2.355922 3.014533 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674176 29 C 7.832236 3.615248 2.350053 4.943555 5.149038 30 C 6.917962 2.342494 3.607040 4.794257 4.712970 31 C 5.597727 1.353304 4.065543 3.683143 3.682945 32 H 7.984180 6.927337 6.825300 4.780876 3.122297 33 H 6.780857 3.426213 5.023157 4.279784 2.135418 34 H 4.107565 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114177 36 H 2.448495 7.238950 10.602547 6.042801 6.837477 37 H 4.420318 8.730368 11.362253 6.580446 7.292192 38 H 6.767613 10.808241 12.679055 7.986214 8.798229 39 H 7.118221 9.743082 9.745515 5.795187 7.449839 40 H 4.921005 7.362167 7.956853 3.617975 5.598963 41 H 6.556373 4.511176 2.589502 2.246678 3.767638 42 H 8.865997 4.503258 2.593942 5.987685 6.118050 43 H 7.358189 2.554325 4.507151 5.763673 5.444100 44 H 4.150865 2.310000 6.141867 3.358601 2.072824 45 H 3.490228 3.837740 6.765881 2.723381 2.041691 46 H 4.206345 4.649650 5.473421 2.616816 5.170678 47 H 3.463880 4.388758 6.571207 3.937271 5.953896 48 H 4.608629 3.471178 4.877813 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429353 6.418970 0.000000 9 N 9.165258 11.246018 7.628085 0.000000 10 C 1.320725 1.357187 5.721065 9.932408 0.000000 11 C 2.201814 1.320710 5.656402 11.324951 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296245 4.405671 2.967812 10.007297 4.286084 14 C 4.603637 5.889728 2.476341 10.045963 5.720848 15 C 5.732345 6.921335 3.169730 10.357143 6.773209 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012181 8.027268 2.305312 7.756418 7.328321 18 C 5.224962 7.352872 1.377458 6.859067 6.529226 19 C 8.230984 10.370687 6.482976 1.162281 9.083467 20 C 5.612506 7.850221 2.461056 5.390268 6.832301 21 C 6.527305 8.781599 3.730560 4.829838 7.703861 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175290 9.381436 5.086048 2.591315 8.147620 24 C 6.350516 8.512201 4.248106 3.509706 7.323629 25 C 5.516743 7.707640 2.867418 4.831874 6.624815 26 C 4.029898 4.367323 4.424535 11.343389 4.657588 27 C 4.405093 4.470042 5.182396 11.512819 4.780381 28 C 5.492073 5.049190 6.531707 12.827139 5.631151 29 C 6.183685 5.512565 7.205239 13.915922 6.307428 30 C 5.923171 5.425249 6.685441 13.785936 6.214352 31 C 4.914936 4.873018 5.359981 12.565628 5.439383 32 H 2.099875 2.149909 6.339090 9.630611 1.081780 33 H 3.230547 2.148194 6.152341 12.270778 3.145010 34 H 3.233824 5.008855 1.918667 8.161367 4.367776 35 H 5.082276 6.128903 3.320838 10.942389 6.139607 36 H 6.880995 8.917262 3.349076 7.712240 8.181605 37 H 6.897139 9.108552 4.071661 5.633649 8.099585 38 H 8.084144 10.316563 5.833852 3.489412 9.120574 39 H 6.609925 8.655024 4.888189 3.492785 7.460787 40 H 5.103557 7.185916 2.519630 5.646646 6.187574 41 H 4.193181 4.530813 4.925962 10.705740 4.579122 42 H 7.131733 6.238965 8.278721 14.917993 7.133547 43 H 6.719485 6.099567 7.446000 14.697895 6.984745 44 H 3.257116 3.959032 4.083491 10.970528 4.115810 45 H 2.513539 4.184655 2.758889 9.213842 3.743960 46 H 5.629792 6.947306 2.986551 9.629675 6.653497 47 H 6.630695 7.912303 3.468100 10.536592 7.734314 48 H 6.079509 6.931709 4.176624 11.319174 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880325 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965416 2.519397 1.503142 2.479292 17 C 7.204845 4.782255 4.812763 3.912265 4.670032 18 C 6.663249 4.379507 4.265999 3.667915 4.343605 19 C 10.363299 8.961946 8.923800 8.915193 9.256437 20 C 7.376897 5.359673 5.278813 4.930375 5.474304 21 C 8.370705 6.405206 6.525325 6.142850 6.763749 22 C 9.248874 7.484363 7.591472 7.340463 7.878836 23 C 9.245340 7.672712 7.624174 7.538420 7.927532 24 C 8.354897 6.826173 6.591809 6.594009 6.867146 25 C 7.378098 5.627210 5.336137 5.232291 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712770 3.581058 2.532266 3.619931 3.662263 28 C 4.377270 4.721314 3.806759 4.767250 4.655944 29 C 4.688091 5.080355 4.350369 5.121805 5.095520 30 C 4.360856 4.392170 3.848246 4.420256 4.636865 31 C 3.670336 3.108359 2.562048 3.123347 3.615405 32 H 3.129562 4.454551 5.212137 6.624356 7.623706 33 H 1.081186 2.857921 3.577802 4.862022 5.900536 34 H 4.372502 2.655412 1.921994 2.478138 3.071389 35 H 4.906621 2.738082 2.167708 1.093643 2.154328 36 H 8.124325 5.740298 5.872062 4.948582 5.669589 37 H 8.617674 6.560460 6.818290 6.309476 7.041304 38 H 10.089321 8.347505 8.554439 8.272132 8.857644 39 H 8.600671 7.281864 6.932502 7.069985 7.209763 40 H 6.823240 5.136284 4.616805 4.606915 4.785967 41 H 3.998294 3.821011 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434207 6.172840 6.060036 43 H 5.011311 5.073069 4.697480 5.095205 5.350201 44 H 2.725008 1.091360 2.188057 2.814057 4.224287 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058087 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708493 3.511319 2.170873 1.092995 48 H 5.861872 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429034 2.798954 24 C 5.540477 4.941876 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860773 6.240977 5.751540 10.288325 6.759536 27 C 4.869352 7.232394 6.549339 10.522923 7.366382 28 C 6.123722 8.524806 7.901938 11.858106 8.746120 29 C 6.573578 8.983547 8.547985 12.907242 9.543144 30 C 5.868354 8.212470 7.959487 12.726235 9.090406 31 C 4.526731 6.850617 6.606916 11.485193 7.761881 32 H 6.755066 7.924998 7.037821 8.875357 7.129699 33 H 5.723043 7.621139 7.213001 11.279491 8.074447 34 H 2.433736 4.182067 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826265 2.738463 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032560 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270823 9.758841 6.901164 42 H 7.638102 10.050518 9.624705 13.925188 10.613750 43 H 6.513480 8.772830 8.661209 13.620063 9.866841 44 H 3.380934 5.136965 5.004837 9.877476 6.125017 45 H 2.551096 3.918036 3.530338 8.123072 4.475483 46 H 2.764024 4.794100 4.184390 8.566087 5.079597 47 H 2.689798 4.480961 4.392637 9.427234 5.577713 48 H 3.434260 5.704090 5.399930 10.234570 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028008 7.919023 6.708087 27 C 8.699059 9.606955 9.361172 8.138796 7.053655 28 C 10.081863 10.990136 10.720333 9.476320 8.415481 29 C 10.842396 11.850327 11.706964 10.517748 9.375597 30 C 10.324177 11.431933 11.451327 10.356739 9.125766 31 C 8.970226 10.101682 10.182172 9.139735 7.877118 32 H 7.909145 8.356765 8.081570 7.312811 6.805733 33 H 9.096033 10.058645 10.111669 9.203663 8.147091 34 H 5.108784 6.001952 5.846326 4.728046 3.535718 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667689 7.393296 6.409463 42 H 11.919849 12.916810 12.744683 11.534967 10.414695 43 H 11.054065 12.214033 12.316563 11.267983 10.004398 44 H 7.091736 8.249149 8.559218 7.780426 6.544223 45 H 5.418939 6.518990 6.815083 6.093776 4.902966 46 H 6.434933 7.421303 7.300125 6.144263 4.914780 47 H 6.773301 7.928662 8.083764 7.120452 5.809581 48 H 7.826725 8.928721 8.928239 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615722 6.440106 7.206119 7.217645 33 H 3.136293 3.644320 4.053018 4.054689 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023717 9.207844 37 H 8.336878 9.143943 10.513530 11.160251 10.517626 38 H 10.053577 10.631701 12.017008 12.847745 12.383262 39 H 8.141696 8.176643 9.460173 10.594246 10.575135 40 H 5.886812 6.115971 7.455510 8.464847 8.307032 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133839 5.429307 46 H 3.321234 3.652128 4.734633 5.440589 5.223463 47 H 4.004873 4.723970 5.637179 5.958870 5.405160 48 H 2.663116 3.187380 3.925212 4.234874 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479168 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431994 4.999042 4.948901 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848132 8.728330 8.546189 5.224231 5.204019 37 H 9.140550 8.371125 9.278324 5.638600 6.814364 38 H 11.037098 9.115488 10.903043 7.026457 8.939471 39 H 9.435269 7.361285 9.473891 5.014786 8.079277 40 H 7.117553 6.436975 7.552932 2.747244 5.623719 41 H 3.368710 5.271325 4.201196 3.168953 4.519356 42 H 3.389584 7.988481 4.821707 6.929528 6.058658 43 H 2.135534 8.008311 4.105458 6.553393 4.570349 44 H 2.801737 5.152646 2.686772 3.638923 2.562760 45 H 4.102394 4.592406 3.791098 2.551827 3.022917 46 H 4.247166 7.396645 6.232348 2.647488 3.061983 47 H 4.426497 8.581571 6.823107 3.881604 2.514064 48 H 3.065151 7.872421 5.721184 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306568 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807336 10.091249 7.329150 5.426700 42 H 11.086755 12.243449 13.919485 11.570104 9.483848 43 H 9.718835 11.164150 13.134044 11.538753 9.227562 44 H 6.027984 7.105885 9.058770 8.293891 6.098510 45 H 4.823523 5.523733 7.339791 6.663905 4.587526 46 H 5.805580 6.870576 8.446514 6.371667 4.036126 47 H 5.371664 6.958683 8.857635 7.539982 5.153639 48 H 6.700757 8.106612 9.918254 8.081818 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491018 6.396259 6.058950 4.762471 4.400698 47 H 4.892264 6.873390 5.985406 4.909546 4.820882 48 H 3.550012 5.132250 4.546226 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898214509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1981 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000153 -0.000000283 2 9 0.000000183 0.000000544 0.000000300 3 9 0.000000271 0.000000960 0.000000232 4 8 0.000000066 0.000000245 -0.000000086 5 7 0.000000187 -0.000000074 0.000000595 6 7 -0.000000142 0.000000077 0.000000469 7 7 0.000000340 0.000000141 0.000000872 8 7 -0.000000125 -0.000000158 -0.000000274 9 7 -0.000000459 -0.000001248 -0.000000697 10 6 0.000000096 -0.000000179 0.000000739 11 6 -0.000000014 0.000000093 0.000000792 12 6 0.000000077 0.000000130 0.000000326 13 6 0.000000014 0.000000300 0.000000007 14 6 0.000000036 0.000000167 -0.000000150 15 6 0.000000089 0.000000454 -0.000000319 16 6 -0.000000004 -0.000000013 -0.000000034 17 6 -0.000000179 -0.000000450 -0.000000275 18 6 -0.000000032 -0.000000317 -0.000000511 19 6 -0.000000188 -0.000001231 -0.000000427 20 6 -0.000000178 -0.000000625 -0.000000415 21 6 -0.000000263 -0.000000825 -0.000000393 22 6 -0.000000404 -0.000001011 -0.000000489 23 6 -0.000000306 -0.000000943 -0.000000571 24 6 -0.000000211 -0.000000673 -0.000000513 25 6 -0.000000267 -0.000000489 -0.000000478 26 6 0.000000160 0.000000476 0.000000209 27 6 0.000000123 0.000000631 0.000000228 28 6 0.000000251 0.000000842 0.000000298 29 6 0.000000317 0.000000998 0.000000344 30 6 0.000000233 0.000000902 0.000000409 31 6 0.000000219 0.000000623 0.000000339 32 1 0.000000066 -0.000000194 0.000000771 33 1 0.000000170 0.000000369 0.000000712 34 1 -0.000000008 -0.000000097 0.000000060 35 1 0.000000061 0.000000291 -0.000000030 36 1 -0.000000237 -0.000000583 -0.000000391 37 1 -0.000000288 -0.000000919 -0.000000390 38 1 -0.000000367 -0.000001233 -0.000000492 39 1 -0.000000211 -0.000000632 -0.000000533 40 1 -0.000000121 -0.000000305 -0.000000409 41 1 0.000000138 0.000000517 0.000000092 42 1 0.000000339 0.000001187 0.000000420 43 1 0.000000299 0.000000992 0.000000445 44 1 0.000000095 0.000000162 0.000000443 45 1 0.000000062 -0.000000127 0.000000227 46 1 0.000000020 0.000000363 -0.000000413 47 1 0.000000026 0.000000396 -0.000000487 48 1 0.000000113 0.000000616 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000052 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 21 40 DE= -3.32D-11 DEPred=-2.07D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00316 0.00335 0.00410 0.00730 Eigenvalues --- 0.00934 0.00966 0.01265 0.01441 0.01641 Eigenvalues --- 0.01804 0.01895 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02149 0.02172 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02248 0.02263 0.02270 0.02295 0.02398 Eigenvalues --- 0.02436 0.02499 0.03152 0.04589 0.04722 Eigenvalues --- 0.04836 0.05025 0.05416 0.05539 0.05601 Eigenvalues --- 0.05705 0.05858 0.06130 0.06694 0.07220 Eigenvalues --- 0.07348 0.08494 0.08714 0.09765 0.12675 Eigenvalues --- 0.14993 0.15310 0.15743 0.15890 0.15945 Eigenvalues --- 0.15976 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16019 0.16060 0.16139 0.16821 0.18123 Eigenvalues --- 0.19041 0.19429 0.20743 0.21623 0.22110 Eigenvalues --- 0.22223 0.22891 0.23065 0.23429 0.23876 Eigenvalues --- 0.24137 0.24484 0.24754 0.24928 0.25012 Eigenvalues --- 0.25051 0.25221 0.25738 0.25986 0.26444 Eigenvalues --- 0.27271 0.27789 0.29450 0.29885 0.30738 Eigenvalues --- 0.32564 0.33436 0.34448 0.34481 0.34555 Eigenvalues --- 0.34608 0.34693 0.34804 0.34953 0.35334 Eigenvalues --- 0.35418 0.35455 0.35473 0.35496 0.35499 Eigenvalues --- 0.35669 0.35876 0.35971 0.36554 0.36851 Eigenvalues --- 0.39605 0.40702 0.41038 0.41878 0.42412 Eigenvalues --- 0.43019 0.43951 0.45504 0.45754 0.46756 Eigenvalues --- 0.46773 0.46913 0.47195 0.47565 0.47676 Eigenvalues --- 0.48073 0.48274 0.49543 0.51285 0.52239 Eigenvalues --- 0.52871 0.54224 0.54256 0.56477 0.59496 Eigenvalues --- 0.63225 0.68239 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.51073733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04671799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -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 0.000030 0.000004 NO Predicted change in Energy=-1.991661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373281 -0.043542 4 8 0 1.081966 8.428591 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956980 7 7 0 2.706339 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041599 11.794649 5.598167 11 6 0 1.484730 12.195780 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360909 7.115043 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364923 10.059889 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015231 5.285475 10.389868 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728443 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108828 33 1 0 0.841445 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773277 10.479551 38 1 0 0.624563 5.739812 11.976433 39 1 0 3.197532 4.971926 8.612786 40 1 0 1.520107 5.990005 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636593 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623485 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686288 13.152305 9.015059 10.156663 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592682 4.030839 5.232564 3.793907 1.345090 12 C 4.083426 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596430 2.953836 5.048274 16 C 1.735385 4.222687 7.158878 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978925 5.913619 18 C 2.540977 6.344315 8.776013 4.075628 5.330350 19 C 8.184337 11.569830 12.251692 7.980687 9.156937 20 C 3.980199 7.628679 9.475719 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070203 9.945198 11.629838 6.963834 7.947087 23 C 6.760150 10.211670 11.211525 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983198 8.967953 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645976 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674182 29 C 7.832238 3.615248 2.350053 4.943554 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683142 3.682951 32 H 7.984181 6.927350 6.825343 4.780877 3.122297 33 H 6.780888 3.426226 5.023110 4.279750 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114180 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730398 11.362274 6.580471 7.292248 38 H 6.767612 10.808262 12.679070 7.986233 8.798267 39 H 7.118224 9.743061 9.745484 5.795159 7.449772 40 H 4.921008 7.362143 7.956820 3.617935 5.598886 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763672 5.444109 44 H 4.150893 2.309999 6.141866 3.358601 2.072825 45 H 3.490245 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571198 3.937273 5.953895 48 H 4.608619 3.471175 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165235 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468086 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357149 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086049 2.591316 8.147588 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707574 2.867415 4.831874 6.624748 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405119 4.470039 5.182392 11.512816 4.780401 28 C 5.492103 5.049193 6.531704 12.827136 5.631178 29 C 6.183711 5.512577 7.205237 13.915919 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108611 4.071668 5.633648 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609845 8.654918 4.888184 3.492787 7.460684 40 H 5.103469 7.185812 2.519623 5.646646 6.187470 41 H 4.193210 4.530802 4.925957 10.705736 4.579140 42 H 7.131761 6.238980 8.278718 14.917990 7.133578 43 H 6.719502 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083498 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947293 2.986555 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079518 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363276 8.961946 8.923801 8.915195 9.256443 20 C 7.376891 5.359680 5.278815 4.930376 5.474306 21 C 8.370733 6.405237 6.525341 6.142855 6.763745 22 C 9.248894 7.484388 7.591485 7.340467 7.878834 23 C 9.245321 7.672714 7.624175 7.538422 7.927537 24 C 8.354842 6.826152 6.591796 6.594008 6.867157 25 C 7.378045 5.627187 5.336122 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655413 1.921994 2.478138 3.071392 35 H 4.906627 2.738083 2.167709 1.093643 2.154328 36 H 8.124348 5.740317 5.872068 4.948581 5.669579 37 H 8.617736 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347542 8.554460 8.272138 8.857639 39 H 8.600585 7.281825 6.932477 7.069981 7.209779 40 H 6.823151 5.136235 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860206 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224292 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501541 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755056 7.924991 7.037804 8.875312 7.129673 33 H 5.723046 7.621165 7.213008 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581931 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758837 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866844 44 H 3.380945 5.136990 5.004852 9.877480 6.125028 45 H 2.551098 3.918055 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184387 8.566094 5.079598 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517733 9.375582 30 C 10.324192 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312730 6.805659 33 H 9.096066 10.058669 10.111655 9.203612 8.147043 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544206 45 H 5.418974 6.519017 6.815088 6.093757 4.902944 46 H 6.434927 7.421301 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615751 6.440143 7.206156 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517653 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141670 8.176615 9.460144 10.594219 10.575111 40 H 5.886780 6.115937 7.455477 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637172 5.958863 5.405156 48 H 2.663112 3.187374 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117698 4.776948 3.481403 0.000000 36 H 7.848139 8.728325 8.546222 5.224233 5.204019 37 H 9.140578 8.371167 9.278391 5.638623 6.814374 38 H 11.037118 9.115512 10.903087 7.026474 8.939477 39 H 9.435245 7.361169 9.473810 5.014762 8.079271 40 H 7.117525 6.436864 7.552849 2.747203 5.623712 41 H 3.368710 5.271353 4.201149 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686788 3.638925 2.562767 45 H 4.102391 4.592398 3.791106 2.551829 3.022912 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329119 5.426663 42 H 11.086757 12.243473 13.919504 11.570077 9.483819 43 H 9.718842 11.164178 13.134065 11.538730 9.227537 44 H 6.028011 7.105942 9.058811 8.293858 6.098471 45 H 4.823543 5.523790 7.339831 6.663869 4.587478 46 H 5.805569 6.870565 8.446507 6.371687 4.036151 47 H 5.371648 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106606 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762476 4.400700 47 H 4.892258 6.873382 5.985402 4.909551 4.820880 48 H 3.550007 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899904258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3523 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000000168 -0.000000091 2 9 0.000000187 0.000000543 0.000000300 3 9 0.000000230 0.000000996 0.000000251 4 8 0.000000078 0.000000170 -0.000000267 5 7 -0.000000015 0.000000082 0.000000465 6 7 0.000000136 -0.000000115 0.000000822 7 7 -0.000000156 0.000000179 0.000000769 8 7 -0.000000104 -0.000000095 -0.000000311 9 7 -0.000000442 -0.000001261 -0.000000678 10 6 0.000000065 -0.000000325 0.000000589 11 6 0.000000251 0.000000288 0.000000751 12 6 0.000000270 -0.000000002 0.000000240 13 6 0.000000228 0.000000380 0.000000210 14 6 0.000000151 0.000000065 -0.000000106 15 6 -0.000000014 0.000000396 -0.000000287 16 6 -0.000000141 -0.000000097 -0.000000263 17 6 -0.000000110 -0.000000320 -0.000000514 18 6 -0.000000178 -0.000000562 0.000000007 19 6 -0.000000284 -0.000001181 -0.000000558 20 6 -0.000000198 -0.000000516 -0.000000464 21 6 -0.000000267 -0.000000834 -0.000000553 22 6 -0.000000213 -0.000001021 -0.000000548 23 6 -0.000000377 -0.000000918 -0.000000447 24 6 -0.000000385 -0.000000652 -0.000000591 25 6 -0.000000145 -0.000000546 -0.000000358 26 6 0.000000216 0.000000511 0.000000118 27 6 0.000000247 0.000000568 0.000000168 28 6 0.000000201 0.000000874 0.000000182 29 6 0.000000366 0.000001006 0.000000363 30 6 0.000000256 0.000000869 0.000000460 31 6 0.000000031 0.000000729 0.000000134 32 1 0.000000062 -0.000000198 0.000000792 33 1 0.000000227 0.000000357 0.000000835 34 1 -0.000000094 -0.000000063 0.000000212 35 1 0.000000109 0.000000388 -0.000000038 36 1 -0.000000171 -0.000000604 -0.000000377 37 1 -0.000000272 -0.000000873 -0.000000367 38 1 -0.000000356 -0.000001209 -0.000000489 39 1 -0.000000216 -0.000000667 -0.000000503 40 1 -0.000000132 -0.000000365 -0.000000417 41 1 0.000000103 0.000000553 0.000000136 42 1 0.000000359 0.000001176 0.000000446 43 1 0.000000294 0.000000983 0.000000463 44 1 0.000000089 0.000000144 0.000000396 45 1 -0.000000045 -0.000000054 0.000000331 46 1 0.000000061 0.000000393 -0.000000413 47 1 0.000000037 0.000000384 -0.000000506 48 1 0.000000118 0.000000609 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000057 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 21 41 DE= -1.82D-12 DEPred=-1.99D-11 R= 9.13D-02 Trust test= 9.13D-02 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00207 0.00302 0.00322 0.00404 0.00736 Eigenvalues --- 0.00938 0.00963 0.01269 0.01428 0.01640 Eigenvalues --- 0.01804 0.01896 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02174 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02247 0.02263 0.02270 0.02297 0.02400 Eigenvalues --- 0.02435 0.02500 0.03152 0.04607 0.04723 Eigenvalues --- 0.04842 0.05019 0.05435 0.05549 0.05602 Eigenvalues --- 0.05634 0.05906 0.06162 0.06697 0.07209 Eigenvalues --- 0.07411 0.08487 0.08736 0.09772 0.12673 Eigenvalues --- 0.15019 0.15300 0.15824 0.15888 0.15945 Eigenvalues --- 0.15974 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16020 0.16060 0.16142 0.16814 0.18202 Eigenvalues --- 0.19048 0.19447 0.20716 0.21695 0.22111 Eigenvalues --- 0.22275 0.22913 0.23055 0.23430 0.23865 Eigenvalues --- 0.24131 0.24481 0.24754 0.24932 0.25011 Eigenvalues --- 0.25053 0.25213 0.25737 0.26017 0.26409 Eigenvalues --- 0.27264 0.27799 0.29453 0.29916 0.30729 Eigenvalues --- 0.32601 0.33447 0.34449 0.34487 0.34554 Eigenvalues --- 0.34612 0.34693 0.34801 0.34940 0.35336 Eigenvalues --- 0.35418 0.35455 0.35470 0.35496 0.35499 Eigenvalues --- 0.35669 0.35880 0.35973 0.36573 0.36908 Eigenvalues --- 0.39594 0.40730 0.41122 0.41901 0.42410 Eigenvalues --- 0.43001 0.43985 0.45504 0.45772 0.46739 Eigenvalues --- 0.46807 0.46914 0.47265 0.47579 0.47676 Eigenvalues --- 0.48074 0.48286 0.49445 0.51391 0.52317 Eigenvalues --- 0.52740 0.54196 0.54302 0.56506 0.59514 Eigenvalues --- 0.63200 0.68313 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.13567761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07013704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.018794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974938 6.691587 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378692 9.373296 -0.043536 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198617 5.093701 6 7 0 2.112955 10.926791 5.956965 7 7 0 2.706314 12.604641 4.562065 8 7 0 -0.487936 7.381308 6.489930 9 7 0 3.762713 4.214032 11.975186 10 6 0 3.041593 11.794660 5.598152 11 6 0 1.484705 12.195797 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360901 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979413 4.694986 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815828 5.791430 10.910035 23 6 0 2.015227 5.285468 10.389868 24 6 0 2.268804 5.362913 9.014385 25 6 0 1.328914 5.935773 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660366 29 6 0 0.325420 10.512478 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993758 11.848202 6.108803 33 1 0 0.841407 12.589009 3.495943 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211838 8.971954 4.139192 36 1 0 -2.733393 7.070424 8.955206 37 1 0 -1.028015 6.773334 10.479557 38 1 0 0.624586 5.739863 11.976440 39 1 0 3.197502 4.971862 8.612779 40 1 0 1.520080 5.989947 7.106784 41 1 0 1.956582 8.684926 2.416848 42 1 0 0.447560 10.832061 -0.976953 43 1 0 -1.582526 11.482807 0.372539 44 1 0 -0.939807 11.085912 4.832634 45 1 0 -0.256296 10.108681 6.144614 46 1 0 -0.477078 6.499356 3.636592 47 1 0 -2.252737 6.509388 3.634592 48 1 0 -1.361421 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437622 3.888977 5.596777 2.839473 0.000000 6 N 5.918183 5.188616 6.204029 3.084469 1.348401 7 N 7.623474 5.338838 5.635645 4.481778 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368712 9 N 9.343694 12.686287 13.152308 9.015059 10.156673 10 C 7.200602 5.852150 6.175037 4.054934 2.080286 11 C 6.592667 4.030831 5.232576 3.793925 1.345090 12 C 4.083414 3.011654 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002382 5.875037 2.436860 3.842297 15 C 3.713131 3.807956 5.596436 2.953834 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913610 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719643 10.832600 6.077247 7.038115 22 C 6.070203 9.945188 11.629833 6.963825 7.947073 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292575 9.302966 9.906623 5.608485 7.124753 25 C 4.977725 7.983205 8.967965 4.470135 6.101141 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587221 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917964 2.342494 3.607040 4.794257 4.712973 31 C 5.597729 1.353304 4.065543 3.683143 3.682947 32 H 7.984181 6.927342 6.825311 4.780876 3.122297 33 H 6.780866 3.426217 5.023144 4.279774 2.135418 34 H 4.107566 4.777167 5.736215 0.976541 3.221736 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837482 37 H 4.420317 8.730377 11.362260 6.580453 7.292209 38 H 6.767612 10.808248 12.679059 7.986219 8.798241 39 H 7.118222 9.743075 9.745504 5.795177 7.449818 40 H 4.921006 7.362159 7.956842 3.617962 5.598939 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444103 44 H 4.150874 2.310000 6.141867 3.358601 2.072824 45 H 3.490234 3.837739 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473417 2.616816 5.170677 47 H 3.463875 4.388757 6.571204 3.937271 5.953896 48 H 4.608626 3.471176 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418965 0.000000 9 N 9.165251 11.246007 7.628085 0.000000 10 C 1.320725 1.357187 5.721060 9.932397 0.000000 11 C 2.201814 1.320710 5.656398 11.324943 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921333 3.169731 10.357144 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012181 8.027271 2.305312 7.756419 7.328322 18 C 5.224959 7.352871 1.377458 6.859067 6.529223 19 C 8.230977 10.370676 6.482976 1.162281 9.083456 20 C 5.612502 7.850217 2.461056 5.390268 6.832295 21 C 6.527311 8.781607 3.730561 4.829838 7.703867 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175284 9.381427 5.086048 2.591316 8.147610 24 C 6.350499 8.512179 4.248106 3.509706 7.323607 25 C 5.516726 7.707619 2.867417 4.831874 6.624794 26 C 4.029904 4.367322 4.424534 11.343388 4.657592 27 C 4.405101 4.470040 5.182395 11.512818 4.780386 28 C 5.492082 5.049190 6.531706 12.827138 5.631158 29 C 6.183693 5.512568 7.205238 13.915920 6.307436 30 C 5.923177 5.425254 6.685441 13.785935 6.214358 31 C 4.914941 4.873022 5.359981 12.565627 5.439388 32 H 2.099875 2.149909 6.339084 9.630596 1.081780 33 H 3.230547 2.148194 6.152338 12.270771 3.145010 34 H 3.233824 5.008848 1.918666 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880996 8.917267 3.349076 7.712240 8.181607 37 H 6.897154 9.108571 4.071663 5.633649 8.099602 38 H 8.084154 10.316575 5.833853 3.489413 9.120584 39 H 6.609900 8.654991 4.888187 3.492786 7.460755 40 H 5.103529 7.185884 2.519628 5.646646 6.187541 41 H 4.193190 4.530808 4.925960 10.705738 4.579126 42 H 7.131742 6.238969 8.278720 14.917991 7.133555 43 H 6.719490 6.099573 7.445999 14.697894 6.984752 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947301 2.986552 9.629677 6.653496 47 H 6.630696 7.912301 3.468101 10.536594 7.734313 48 H 6.079512 6.931707 4.176624 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812765 3.912265 4.670030 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363292 8.961946 8.923800 8.915194 9.256439 20 C 7.376895 5.359675 5.278813 4.930375 5.474304 21 C 8.370714 6.405216 6.525329 6.142851 6.763748 22 C 9.248880 7.484370 7.591475 7.340464 7.878835 23 C 9.245334 7.672712 7.624174 7.538420 7.927533 24 C 8.354880 6.826166 6.591804 6.594008 6.867148 25 C 7.378081 5.627202 5.336131 5.232289 5.557641 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662262 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372495 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124332 5.740304 5.872064 4.948582 5.669586 37 H 8.617693 6.560476 6.818299 6.309479 7.041301 38 H 10.089334 8.347516 8.554445 8.272134 8.857642 39 H 8.600644 7.281851 6.932493 7.069983 7.209767 40 H 6.823212 5.136268 4.616794 4.606913 4.785972 41 H 3.998287 3.821012 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058081 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543144 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755064 7.924997 7.037817 8.875344 7.129692 33 H 5.723044 7.621147 7.213003 11.279485 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772832 8.661210 13.620062 9.866842 44 H 3.380937 5.136973 5.004842 9.877477 6.125020 45 H 2.551097 3.918042 3.530341 8.123073 4.475485 46 H 2.764025 4.794098 4.184389 8.566089 5.079598 47 H 2.689798 4.480957 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919018 6.708081 27 C 8.699063 9.606958 9.361171 8.138790 7.053649 28 C 10.081867 10.990138 10.720331 9.476314 8.415475 29 C 10.842399 11.850330 11.706963 10.517742 9.375592 30 C 10.324181 11.431936 11.451326 10.356735 9.125761 31 C 8.970230 10.101686 10.182171 9.139731 7.877113 32 H 7.909149 8.356767 8.081558 7.312786 6.805710 33 H 9.096043 10.058652 10.111664 9.203647 8.147076 34 H 5.108787 6.001954 5.846325 4.728040 3.535712 35 H 6.800744 8.070118 8.398167 7.541143 6.166373 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667687 7.393290 6.409456 42 H 11.919853 12.916813 12.744681 11.534962 10.414690 43 H 11.054069 12.214037 12.316563 11.267979 10.004394 44 H 7.091747 8.249157 8.559219 7.780420 6.544217 45 H 5.418950 6.518998 6.815085 6.093769 4.902959 46 H 6.434931 7.421302 7.300126 6.144267 4.914784 47 H 6.773296 7.928658 8.083765 7.120457 5.809585 48 H 7.826724 8.928720 8.928240 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206129 7.217654 33 H 3.136285 3.644308 4.053006 4.054681 3.593217 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336886 9.143950 10.513537 11.160258 10.517634 38 H 10.053582 10.631706 12.017013 12.847751 12.383268 39 H 8.141687 8.176634 9.460163 10.594237 10.575127 40 H 5.886801 6.115960 7.455499 8.464838 8.307023 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734629 5.440586 5.223460 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187379 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948893 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728329 8.546199 5.224231 5.204020 37 H 9.140559 8.371140 9.278345 5.638606 6.814367 38 H 11.037104 9.115497 10.903056 7.026461 8.939473 39 H 9.435260 7.361248 9.473865 5.014778 8.079275 40 H 7.117544 6.436940 7.552906 2.747230 5.623716 41 H 3.368710 5.271332 4.201182 3.168953 4.519356 42 H 3.389585 7.988492 4.821699 6.929528 6.058658 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801736 5.152646 2.686776 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396645 6.232340 2.647489 3.061983 47 H 4.426496 8.581571 6.823104 3.881604 2.514065 48 H 3.065149 7.872423 5.721178 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306562 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807342 10.091254 7.329139 5.426688 42 H 11.086756 12.243456 13.919491 11.570094 9.483838 43 H 9.718837 11.164159 13.134050 11.538745 9.227554 44 H 6.027993 7.105903 9.058782 8.293880 6.098497 45 H 4.823530 5.523751 7.339804 6.663893 4.587511 46 H 5.805578 6.870573 8.446512 6.371673 4.036133 47 H 5.371659 6.958675 8.857629 7.539990 5.153648 48 H 6.700754 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762472 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898794508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2816 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000000170 -0.000000258 2 9 0.000000155 0.000000557 0.000000316 3 9 0.000000271 0.000000959 0.000000247 4 8 0.000000062 0.000000190 0.000000009 5 7 0.000000047 -0.000000075 0.000000586 6 7 -0.000000010 -0.000000030 0.000000450 7 7 0.000000338 0.000000051 0.000000958 8 7 -0.000000054 -0.000000169 -0.000000307 9 7 -0.000000428 -0.000001264 -0.000000670 10 6 0.000000086 -0.000000013 0.000000697 11 6 0.000000116 0.000000162 0.000000758 12 6 0.000000034 0.000000103 0.000000341 13 6 0.000000007 0.000000241 0.000000048 14 6 0.000000013 0.000000244 -0.000000130 15 6 0.000000077 0.000000437 -0.000000330 16 6 0.000000002 0.000000002 -0.000000131 17 6 -0.000000222 -0.000000433 -0.000000289 18 6 -0.000000143 -0.000000325 -0.000000434 19 6 -0.000000287 -0.000001177 -0.000000518 20 6 -0.000000183 -0.000000626 -0.000000362 21 6 -0.000000271 -0.000000835 -0.000000368 22 6 -0.000000377 -0.000001017 -0.000000474 23 6 -0.000000284 -0.000000956 -0.000000545 24 6 -0.000000177 -0.000000705 -0.000000480 25 6 -0.000000212 -0.000000503 -0.000000483 26 6 0.000000141 0.000000498 0.000000225 27 6 0.000000146 0.000000634 0.000000194 28 6 0.000000245 0.000000863 0.000000284 29 6 0.000000288 0.000000990 0.000000372 30 6 0.000000270 0.000000892 0.000000368 31 6 0.000000248 0.000000630 0.000000328 32 1 0.000000022 -0.000000212 0.000000758 33 1 0.000000140 0.000000367 0.000000704 34 1 0.000000011 -0.000000022 -0.000000062 35 1 0.000000060 0.000000284 -0.000000026 36 1 -0.000000199 -0.000000566 -0.000000421 37 1 -0.000000267 -0.000000912 -0.000000393 38 1 -0.000000363 -0.000001222 -0.000000499 39 1 -0.000000220 -0.000000639 -0.000000533 40 1 -0.000000129 -0.000000311 -0.000000423 41 1 0.000000154 0.000000508 0.000000099 42 1 0.000000340 0.000001186 0.000000429 43 1 0.000000301 0.000000989 0.000000456 44 1 0.000000086 0.000000162 0.000000425 45 1 0.000000036 -0.000000131 0.000000255 46 1 0.000000027 0.000000350 -0.000000409 47 1 0.000000031 0.000000404 -0.000000483 48 1 0.000000109 0.000000610 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000457 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 0.000000035 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 21 42 DE= 7.73D-12 DEPred=-1.02D-11 R=-7.59D-01 Trust test=-7.59D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00205 0.00316 0.00324 0.00404 0.00728 Eigenvalues --- 0.00928 0.00963 0.01273 0.01439 0.01642 Eigenvalues --- 0.01804 0.01896 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02149 0.02172 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02248 0.02263 0.02271 0.02295 0.02397 Eigenvalues --- 0.02436 0.02499 0.03153 0.04595 0.04725 Eigenvalues --- 0.04835 0.05021 0.05419 0.05540 0.05601 Eigenvalues --- 0.05704 0.05866 0.06128 0.06699 0.07233 Eigenvalues --- 0.07367 0.08493 0.08736 0.09772 0.12674 Eigenvalues --- 0.14990 0.15308 0.15788 0.15889 0.15945 Eigenvalues --- 0.15975 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16020 0.16061 0.16142 0.16827 0.18130 Eigenvalues --- 0.19052 0.19459 0.20784 0.21637 0.22111 Eigenvalues --- 0.22237 0.22892 0.23069 0.23433 0.23873 Eigenvalues --- 0.24134 0.24497 0.24761 0.24929 0.25016 Eigenvalues --- 0.25055 0.25224 0.25738 0.26015 0.26435 Eigenvalues --- 0.27280 0.27814 0.29458 0.29909 0.30732 Eigenvalues --- 0.32596 0.33440 0.34449 0.34486 0.34555 Eigenvalues --- 0.34617 0.34693 0.34803 0.34942 0.35335 Eigenvalues --- 0.35418 0.35455 0.35471 0.35496 0.35499 Eigenvalues --- 0.35670 0.35880 0.35973 0.36564 0.36861 Eigenvalues --- 0.39568 0.40758 0.41109 0.41900 0.42413 Eigenvalues --- 0.43009 0.43972 0.45505 0.45764 0.46745 Eigenvalues --- 0.46799 0.46915 0.47212 0.47572 0.47675 Eigenvalues --- 0.48077 0.48297 0.49473 0.51333 0.52271 Eigenvalues --- 0.52808 0.54230 0.54255 0.56492 0.59513 Eigenvalues --- 0.63195 0.68242 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.42093567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04760252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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0.00000 0.00000 0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00001 -0.00001 3.04758 D34 -1.11839 -0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14695 -0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07531 -0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 -0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00001 0.00001 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34189 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00001 0.00001 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87530 0.00000 0.00000 0.00002 0.00002 2.87532 D74 -0.26789 0.00000 0.00000 0.00002 0.00002 -0.26786 D75 -0.28252 0.00000 0.00000 0.00002 0.00002 -0.28250 D76 2.85748 0.00000 0.00000 0.00002 0.00002 2.85750 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.369113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373281 -0.043541 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113428 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706340 12.604617 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975187 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484730 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364923 10.059888 22 6 0 0.815815 5.791403 10.910030 23 6 0 2.015231 5.285476 10.389868 24 6 0 2.268822 5.362953 9.014390 25 6 0 1.328930 5.935809 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292586 9.728443 0.660363 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108827 33 1 0 0.841445 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028043 6.773276 10.479551 38 1 0 0.624562 5.739811 11.976433 39 1 0 3.197534 4.971929 8.612786 40 1 0 1.520108 5.990007 7.106792 41 1 0 1.956573 8.684918 2.416845 42 1 0 0.447553 10.832053 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477089 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361432 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437633 3.888981 5.596781 2.839467 0.000000 6 N 5.918185 5.188621 6.204052 3.084474 1.348401 7 N 7.623486 5.338848 5.635644 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152304 9.015058 10.156661 10 C 7.200606 5.852159 6.175058 4.054931 2.080287 11 C 6.592683 4.030840 5.232564 3.793907 1.345090 12 C 4.083427 3.011653 5.823214 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596430 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978926 5.913619 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251691 7.980686 9.156936 20 C 3.980199 7.628679 9.475719 4.753257 6.040093 21 C 4.696307 8.719656 10.832607 6.077258 7.038135 22 C 6.070203 9.945198 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211524 6.766886 7.989232 24 C 6.292576 9.302959 9.906609 5.608474 7.124722 25 C 4.977727 7.983197 8.967952 4.470122 6.101109 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832239 3.615248 2.350053 4.943554 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825341 4.780876 3.122297 33 H 6.780889 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223284 3.354712 4.114180 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730399 11.362274 6.580472 7.292249 38 H 6.767612 10.808263 12.679070 7.986232 8.798267 39 H 7.118224 9.743060 9.745483 5.795157 7.449769 40 H 4.921008 7.362142 7.956818 3.617933 5.598884 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358197 2.554325 4.507151 5.763672 5.444109 44 H 4.150894 2.309999 6.141866 3.358601 2.072825 45 H 3.490245 3.837736 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165233 11.245977 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932368 0.000000 11 C 2.201813 1.320710 5.656390 11.324924 2.084822 12 C 2.429451 3.599286 3.369590 10.038918 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230960 10.370649 6.482977 1.162281 9.083429 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175268 9.381404 5.086048 2.591316 8.147586 24 C 6.350460 8.512128 4.248104 3.509707 7.323556 25 C 5.516686 7.707571 2.867415 4.831874 6.624745 26 C 4.029916 4.367323 4.424533 11.343386 4.657602 27 C 4.405119 4.470038 5.182392 11.512815 4.780400 28 C 5.492102 5.049193 6.531704 12.827135 5.631177 29 C 6.183711 5.512576 7.205237 13.915918 6.307456 30 C 5.923191 5.425265 6.685441 13.785934 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339069 9.630560 1.081780 33 H 3.230546 2.148194 6.152332 12.270754 3.145011 34 H 3.233823 5.008833 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880996 8.917278 3.349076 7.712243 8.181609 37 H 6.897186 9.108612 4.071668 5.633648 8.099635 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609842 8.654915 4.888184 3.492787 7.460680 40 H 5.103466 7.185809 2.519623 5.646646 6.187467 41 H 4.193210 4.530801 4.925957 10.705735 4.579139 42 H 7.131761 6.238979 8.278718 14.917989 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947292 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931703 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363274 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405237 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927537 24 C 8.354840 6.826150 6.591795 6.594007 6.867157 25 C 7.378043 5.627185 5.336121 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123348 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655412 1.921994 2.478138 3.071392 35 H 4.906627 2.738082 2.167708 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669579 37 H 8.617736 6.560512 6.818319 6.309485 7.041295 38 H 10.089361 8.347542 8.554460 8.272138 8.857639 39 H 8.600582 7.281823 6.932476 7.069981 7.209779 40 H 6.823148 5.136233 4.616771 4.606908 4.785987 41 H 3.998270 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288323 6.759536 27 C 4.869349 7.232394 6.549337 10.522919 7.366380 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547984 12.907238 9.543143 30 C 5.868355 8.212475 7.959489 12.726233 9.090407 31 C 4.526732 6.850624 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037804 8.875310 7.129672 33 H 5.723046 7.621165 7.213007 11.279470 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270819 9.758836 6.901161 42 H 7.638101 10.050519 9.624704 13.925184 10.613749 43 H 6.513482 8.772837 8.661212 13.620062 9.866843 44 H 3.380946 5.136991 5.004852 9.877479 6.125028 45 H 2.551098 3.918055 3.530348 8.123074 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708070 27 C 8.699071 9.606964 9.361169 8.138778 7.053636 28 C 10.081874 10.990145 10.720329 9.476302 8.415463 29 C 10.842408 11.850337 11.706962 10.517732 9.375581 30 C 10.324192 11.431945 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139721 7.877104 32 H 7.909155 8.356766 8.081527 7.312727 6.805656 33 H 9.096066 10.058668 10.111653 9.203610 8.147042 34 H 5.108797 6.001962 5.846325 4.728030 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044775 8.667684 7.393277 6.409442 42 H 11.919862 12.916820 12.744680 11.534951 10.414679 43 H 11.054080 12.214046 12.316563 11.267970 10.004385 44 H 7.091771 8.249177 8.559222 7.780409 6.544205 45 H 5.418974 6.519017 6.815087 6.093755 4.902942 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440142 7.206155 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207850 37 H 8.336905 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141669 8.176613 9.460143 10.594218 10.575109 40 H 5.886779 6.115936 7.455476 8.464817 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948875 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728326 8.546223 5.224233 5.204019 37 H 9.140579 8.371169 9.278392 5.638623 6.814374 38 H 11.037119 9.115512 10.903087 7.026473 8.939477 39 H 9.435244 7.361164 9.473807 5.014761 8.079271 40 H 7.117524 6.436861 7.552846 2.747201 5.623711 41 H 3.368710 5.271352 4.201149 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329118 5.426661 42 H 11.086757 12.243474 13.919503 11.570075 9.483817 43 H 9.718842 11.164179 13.134065 11.538729 9.227536 44 H 6.028012 7.105943 9.058811 8.293856 6.098469 45 H 4.823544 5.523790 7.339832 6.663868 4.587476 46 H 5.805569 6.870565 8.446508 6.371688 4.036152 47 H 5.371648 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106606 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400700 47 H 4.892258 6.873383 5.985403 4.909552 4.820880 48 H 3.550008 5.132242 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900003114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3101 1629. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2250 199. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000164 -0.000000109 2 9 0.000000174 0.000000544 0.000000318 3 9 0.000000235 0.000000992 0.000000261 4 8 0.000000070 0.000000152 -0.000000167 5 7 -0.000000022 0.000000061 0.000000468 6 7 0.000000130 -0.000000183 0.000000787 7 7 -0.000000098 0.000000097 0.000000869 8 7 -0.000000022 -0.000000154 -0.000000269 9 7 -0.000000450 -0.000001256 -0.000000685 10 6 0.000000086 -0.000000168 0.000000529 11 6 0.000000261 0.000000330 0.000000717 12 6 0.000000206 0.000000029 0.000000261 13 6 0.000000189 0.000000305 0.000000192 14 6 0.000000137 0.000000120 -0.000000113 15 6 -0.000000012 0.000000403 -0.000000304 16 6 -0.000000177 -0.000000055 -0.000000277 17 6 -0.000000103 -0.000000344 -0.000000496 18 6 -0.000000213 -0.000000525 -0.000000017 19 6 -0.000000097 -0.000001294 -0.000000383 20 6 -0.000000192 -0.000000535 -0.000000439 21 6 -0.000000286 -0.000000811 -0.000000592 22 6 -0.000000407 -0.000000939 -0.000000467 23 6 -0.000000413 -0.000000896 -0.000000520 24 6 -0.000000317 -0.000000661 -0.000000749 25 6 -0.000000221 -0.000000508 -0.000000388 26 6 0.000000182 0.000000524 0.000000141 27 6 0.000000248 0.000000581 0.000000152 28 6 0.000000212 0.000000880 0.000000186 29 6 0.000000341 0.000001002 0.000000382 30 6 0.000000277 0.000000868 0.000000424 31 6 0.000000075 0.000000708 0.000000163 32 1 0.000000047 -0.000000219 0.000000793 33 1 0.000000205 0.000000354 0.000000826 34 1 -0.000000075 -0.000000025 0.000000109 35 1 0.000000098 0.000000373 -0.000000040 36 1 -0.000000163 -0.000000583 -0.000000403 37 1 -0.000000244 -0.000000876 -0.000000365 38 1 -0.000000335 -0.000001205 -0.000000453 39 1 -0.000000191 -0.000000699 -0.000000505 40 1 -0.000000130 -0.000000378 -0.000000405 41 1 0.000000113 0.000000544 0.000000132 42 1 0.000000355 0.000001179 0.000000445 43 1 0.000000294 0.000000982 0.000000465 44 1 0.000000087 0.000000144 0.000000397 45 1 -0.000000036 -0.000000075 0.000000330 46 1 0.000000063 0.000000378 -0.000000407 47 1 0.000000043 0.000000394 -0.000000500 48 1 0.000000117 0.000000607 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000463 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 0.000000059 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 21 43 DE= 2.00D-11 DEPred=-9.37D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00327 0.00411 0.00744 Eigenvalues --- 0.00939 0.00962 0.01270 0.01429 0.01641 Eigenvalues --- 0.01804 0.01896 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02193 Eigenvalues --- 0.02202 0.02210 0.02220 0.02235 0.02239 Eigenvalues --- 0.02248 0.02263 0.02270 0.02297 0.02402 Eigenvalues --- 0.02435 0.02499 0.03153 0.04607 0.04724 Eigenvalues --- 0.04853 0.05017 0.05433 0.05548 0.05598 Eigenvalues --- 0.05606 0.05929 0.06180 0.06702 0.07203 Eigenvalues --- 0.07413 0.08489 0.08722 0.09772 0.12669 Eigenvalues --- 0.14987 0.15296 0.15839 0.15884 0.15946 Eigenvalues --- 0.15975 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16020 0.16063 0.16141 0.16827 0.18233 Eigenvalues --- 0.19038 0.19441 0.20645 0.21692 0.22108 Eigenvalues --- 0.22280 0.22890 0.23055 0.23437 0.23860 Eigenvalues --- 0.24124 0.24494 0.24757 0.24926 0.25014 Eigenvalues --- 0.25061 0.25214 0.25735 0.26048 0.26397 Eigenvalues --- 0.27266 0.27822 0.29457 0.29918 0.30721 Eigenvalues --- 0.32617 0.33455 0.34448 0.34491 0.34554 Eigenvalues --- 0.34616 0.34696 0.34801 0.34917 0.35335 Eigenvalues --- 0.35419 0.35455 0.35476 0.35496 0.35500 Eigenvalues --- 0.35670 0.35884 0.35976 0.36554 0.36894 Eigenvalues --- 0.39578 0.40754 0.41241 0.42026 0.42410 Eigenvalues --- 0.42990 0.44080 0.45503 0.45665 0.46729 Eigenvalues --- 0.46837 0.46923 0.47240 0.47565 0.47670 Eigenvalues --- 0.48078 0.48306 0.49392 0.51385 0.52311 Eigenvalues --- 0.52699 0.54189 0.54295 0.56515 0.59483 Eigenvalues --- 0.63062 0.68291 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.80140222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04950243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.893141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963635 7.974940 6.691586 2 9 0 -2.003626 10.810983 2.800688 3 9 0 2.378696 9.373301 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198618 5.093701 6 7 0 2.112957 10.926790 5.956959 7 7 0 2.706304 12.604650 4.562066 8 7 0 -0.487936 7.381304 6.489929 9 7 0 3.762710 4.214027 11.975187 10 6 0 3.041591 11.794665 5.598147 11 6 0 1.484696 12.195804 4.270877 12 6 0 -0.111032 10.433425 5.112743 13 6 0 -0.055892 9.193762 4.179899 14 6 0 -1.351449 8.339797 4.376188 15 6 0 -1.360897 7.115033 3.454434 16 6 0 -1.473500 7.892409 5.806007 17 6 0 -2.183342 7.278057 8.048583 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979411 4.694982 11.263833 20 6 0 0.123864 6.440385 8.680173 21 6 0 -0.114462 6.364965 10.059894 22 6 0 0.815833 5.791441 10.910037 23 6 0 2.015225 5.285466 10.389869 24 6 0 2.268797 5.362898 9.014383 25 6 0 1.328908 5.935759 8.172654 26 6 0 0.064174 9.648491 2.730734 27 6 0 1.180774 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993757 11.848207 6.108795 33 1 0 0.841393 12.589018 3.495952 34 1 0 0.910512 7.991732 5.326741 35 1 0 -2.211837 8.971950 4.139190 36 1 0 -2.733391 7.070429 8.955207 37 1 0 -1.028004 6.773357 10.479560 38 1 0 0.624596 5.739885 11.976444 39 1 0 3.197490 4.971835 8.612776 40 1 0 1.520070 5.989923 7.106781 41 1 0 1.956585 8.684928 2.416849 42 1 0 0.447563 10.832065 -0.976952 43 1 0 -1.582525 11.482807 0.372540 44 1 0 -0.939809 11.085908 4.832635 45 1 0 -0.256296 10.108678 6.144615 46 1 0 -0.477074 6.499353 3.636592 47 1 0 -2.252734 6.509385 3.634590 48 1 0 -1.361416 7.422656 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437618 3.888975 5.596775 2.839475 0.000000 6 N 5.918182 5.188614 6.204020 3.084467 1.348401 7 N 7.623470 5.338833 5.635646 4.481783 2.190172 8 N 2.553851 5.260277 7.407548 2.764068 4.368714 9 N 9.343694 12.686288 13.152310 9.015061 10.156678 10 C 7.200600 5.852147 6.175031 4.054936 2.080286 11 C 6.592661 4.030828 5.232581 3.793931 1.345090 12 C 4.083410 3.011654 5.823213 2.419772 1.444008 13 C 4.031014 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002382 5.875037 2.436860 3.842297 15 C 3.713134 3.807956 5.596438 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328844 9.522846 4.978923 5.913607 18 C 2.540977 6.344310 8.776017 4.075628 5.330349 19 C 8.184337 11.569830 12.251697 7.980688 9.156951 20 C 3.980199 7.628675 9.475723 4.753257 6.040098 21 C 4.696307 8.719639 10.832598 6.077244 7.038108 22 C 6.070203 9.945184 11.629831 6.963822 7.947067 23 C 6.760149 10.211669 11.211530 6.766888 7.989244 24 C 6.292574 9.302970 9.906628 5.608490 7.124765 25 C 4.977725 7.983209 8.967971 4.470141 6.101153 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674176 29 C 7.832236 3.615248 2.350053 4.943555 5.149038 30 C 6.917963 2.342494 3.607040 4.794257 4.712970 31 C 5.597727 1.353304 4.065543 3.683143 3.682945 32 H 7.984181 6.927338 6.825301 4.780876 3.122297 33 H 6.780858 3.426213 5.023156 4.279783 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114177 36 H 2.448495 7.238951 10.602547 6.042801 6.837478 37 H 4.420318 8.730369 11.362254 6.580447 7.292194 38 H 6.767613 10.808242 12.679055 7.986215 8.798231 39 H 7.118221 9.743081 9.745514 5.795186 7.449837 40 H 4.921005 7.362166 7.956852 3.617974 5.598961 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865997 4.503258 2.593942 5.987685 6.118050 43 H 7.358190 2.554325 4.507151 5.763673 5.444100 44 H 4.150867 2.310000 6.141867 3.358601 2.072824 45 H 3.490230 3.837740 6.765881 2.723381 2.041691 46 H 4.206344 4.649650 5.473420 2.616816 5.170678 47 H 3.463879 4.388758 6.571206 3.937270 5.953896 48 H 4.608628 3.471178 4.877813 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429353 6.418970 0.000000 9 N 9.165257 11.246018 7.628086 0.000000 10 C 1.320725 1.357187 5.721065 9.932408 0.000000 11 C 2.201814 1.320710 5.656402 11.324951 2.084822 12 C 2.429452 3.599285 3.369590 10.038921 3.468086 13 C 3.296245 4.405671 2.967812 10.007297 4.286084 14 C 4.603638 5.889728 2.476341 10.045963 5.720848 15 C 5.732345 6.921335 3.169731 10.357143 6.773209 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012181 8.027268 2.305312 7.756419 7.328322 18 C 5.224962 7.352872 1.377458 6.859067 6.529226 19 C 8.230984 10.370686 6.482977 1.162281 9.083467 20 C 5.612505 7.850221 2.461056 5.390268 6.832300 21 C 6.527305 8.781600 3.730560 4.829838 7.703862 22 C 7.251711 9.502128 4.874918 3.508114 8.319186 23 C 7.175290 9.381436 5.086048 2.591316 8.147619 24 C 6.350514 8.512198 4.248106 3.509707 7.323627 25 C 5.516741 7.707638 2.867418 4.831874 6.624813 26 C 4.029899 4.367323 4.424535 11.343389 4.657588 27 C 4.405094 4.470042 5.182396 11.512820 4.780381 28 C 5.492074 5.049190 6.531707 12.827140 5.631152 29 C 6.183686 5.512566 7.205239 13.915922 6.307429 30 C 5.923171 5.425250 6.685441 13.785936 6.214352 31 C 4.914937 4.873019 5.359981 12.565629 5.439384 32 H 2.099875 2.149909 6.339089 9.630610 1.081780 33 H 3.230547 2.148194 6.152341 12.270778 3.145010 34 H 3.233824 5.008854 1.918667 8.161368 4.367775 35 H 5.082276 6.128903 3.320838 10.942390 6.139607 36 H 6.880996 8.917263 3.349076 7.712240 8.181606 37 H 6.897141 9.108554 4.071661 5.633650 8.099587 38 H 8.084145 10.316565 5.833852 3.489413 9.120575 39 H 6.609922 8.655021 4.888188 3.492786 7.460784 40 H 5.103554 7.185913 2.519630 5.646647 6.187571 41 H 4.193182 4.530812 4.925962 10.705740 4.579122 42 H 7.131734 6.238966 8.278721 14.917993 7.133548 43 H 6.719485 6.099568 7.446000 14.697896 6.984746 44 H 3.257116 3.959032 4.083492 10.970528 4.115810 45 H 2.513539 4.184655 2.758889 9.213842 3.743959 46 H 5.629792 6.947305 2.986551 9.629676 6.653497 47 H 6.630695 7.912303 3.468100 10.536593 7.734314 48 H 6.079509 6.931709 4.176624 11.319175 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519397 1.503142 2.479292 17 C 7.204846 4.782256 4.812763 3.912265 4.670031 18 C 6.663249 4.379507 4.265999 3.667915 4.343604 19 C 10.363299 8.961947 8.923801 8.915194 9.256438 20 C 7.376897 5.359673 5.278813 4.930375 5.474304 21 C 8.370706 6.405207 6.525325 6.142850 6.763749 22 C 9.248875 7.484364 7.591472 7.340463 7.878836 23 C 9.245340 7.672712 7.624174 7.538421 7.927533 24 C 8.354896 6.826172 6.591808 6.594009 6.867146 25 C 7.378096 5.627209 5.336136 5.232290 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712769 3.581058 2.532266 3.619931 3.662263 28 C 4.377270 4.721314 3.806759 4.767250 4.655944 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360856 4.392170 3.848246 4.420256 4.636865 31 C 3.670336 3.108359 2.562048 3.123347 3.615405 32 H 3.129562 4.454551 5.212137 6.624356 7.623706 33 H 1.081186 2.857921 3.577802 4.862022 5.900536 34 H 4.372501 2.655412 1.921994 2.478138 3.071389 35 H 4.906621 2.738082 2.167708 1.093643 2.154328 36 H 8.124326 5.740299 5.872062 4.948582 5.669588 37 H 8.617676 6.560461 6.818291 6.309476 7.041303 38 H 10.089323 8.347506 8.554440 8.272133 8.857644 39 H 8.600668 7.281862 6.932501 7.069985 7.209763 40 H 6.823237 5.136282 4.616804 4.606915 4.785967 41 H 3.998293 3.821011 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434207 6.172840 6.060036 43 H 5.011311 5.073069 4.697480 5.095205 5.350201 44 H 2.725008 1.091360 2.188057 2.814058 4.224287 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058086 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708493 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735621 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403748 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941876 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860773 6.240977 5.751540 10.288326 6.759536 27 C 4.869352 7.232394 6.549339 10.522924 7.366382 28 C 6.123722 8.524806 7.901938 11.858106 8.746120 29 C 6.573578 8.983547 8.547985 12.907242 9.543144 30 C 5.868354 8.212470 7.959487 12.726235 9.090406 31 C 4.526731 6.850617 6.606916 11.485194 7.761881 32 H 6.755066 7.924998 7.037821 8.875357 7.129698 33 H 5.723044 7.621141 7.213002 11.279491 8.074447 34 H 2.433736 4.182067 3.166857 7.099153 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646854 2.672975 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270823 9.758841 6.901164 42 H 7.638102 10.050518 9.624704 13.925188 10.613750 43 H 6.513480 8.772830 8.661209 13.620063 9.866841 44 H 3.380934 5.136966 5.004838 9.877477 6.125017 45 H 2.551096 3.918037 3.530338 8.123073 4.475483 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480960 4.392637 9.427235 5.577713 48 H 3.434260 5.704089 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028008 7.919022 6.708086 27 C 8.699059 9.606955 9.361173 8.138796 7.053654 28 C 10.081864 10.990136 10.720333 9.476320 8.415480 29 C 10.842396 11.850327 11.706964 10.517747 9.375597 30 C 10.324177 11.431933 11.451327 10.356739 9.125765 31 C 8.970226 10.101683 10.182172 9.139735 7.877118 32 H 7.909146 8.356766 8.081569 7.312809 6.805731 33 H 9.096034 10.058646 10.111669 9.203661 8.147090 34 H 5.108784 6.001952 5.846326 4.728045 3.535718 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289772 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667689 7.393296 6.409462 42 H 11.919850 12.916811 12.744683 11.534967 10.414695 43 H 11.054065 12.214033 12.316563 11.267983 10.004398 44 H 7.091737 8.249149 8.559218 7.780425 6.544222 45 H 5.418940 6.518990 6.815084 6.093775 4.902965 46 H 6.434932 7.421303 7.300125 6.144264 4.914781 47 H 6.773300 7.928661 8.083764 7.120453 5.809581 48 H 7.826725 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206120 7.217646 33 H 3.136292 3.644319 4.053017 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023717 9.207844 37 H 8.336878 9.143944 10.513530 11.160251 10.517626 38 H 10.053577 10.631702 12.017009 12.847746 12.383263 39 H 8.141695 8.176642 9.460172 10.594245 10.575134 40 H 5.886810 6.115970 7.455509 8.464846 8.307031 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133839 5.429307 46 H 3.321234 3.652128 4.734633 5.440589 5.223463 47 H 4.004873 4.723969 5.637178 5.958869 5.405160 48 H 2.663116 3.187380 3.925212 4.234874 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431994 4.999041 4.948900 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848133 8.728330 8.546191 5.224231 5.204019 37 H 9.140551 8.371127 9.278326 5.638600 6.814364 38 H 11.037099 9.115490 10.903044 7.026457 8.939471 39 H 9.435268 7.361281 9.473889 5.014785 8.079277 40 H 7.117552 6.436971 7.552930 2.747242 5.623719 41 H 3.368710 5.271325 4.201194 3.168953 4.519356 42 H 3.389584 7.988482 4.821706 6.929528 6.058658 43 H 2.135534 8.008312 4.105458 6.553393 4.570349 44 H 2.801737 5.152646 2.686772 3.638923 2.562760 45 H 4.102394 4.592406 3.791098 2.551827 3.022916 46 H 4.247166 7.396645 6.232347 2.647488 3.061983 47 H 4.426497 8.581571 6.823106 3.881604 2.514064 48 H 3.065151 7.872421 5.721184 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807336 10.091250 7.329149 5.426699 42 H 11.086755 12.243449 13.919486 11.570103 9.483847 43 H 9.718835 11.164151 13.134045 11.538752 9.227561 44 H 6.027985 7.105887 9.058771 8.293890 6.098509 45 H 4.823524 5.523734 7.339792 6.663904 4.587525 46 H 5.805580 6.870575 8.446514 6.371667 4.036126 47 H 5.371663 6.958682 8.857634 7.539983 5.153639 48 H 6.700757 8.106612 9.918254 8.081818 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491018 6.396259 6.058950 4.762471 4.400698 47 H 4.892264 6.873389 5.985406 4.909547 4.820882 48 H 3.550012 5.132249 4.546226 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897993855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1331 708. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000000152 -0.000000280 2 9 0.000000180 0.000000548 0.000000301 3 9 0.000000272 0.000000960 0.000000233 4 8 0.000000066 0.000000243 -0.000000080 5 7 0.000000185 -0.000000071 0.000000605 6 7 -0.000000129 0.000000062 0.000000462 7 7 0.000000345 0.000000137 0.000000876 8 7 -0.000000125 -0.000000137 -0.000000298 9 7 -0.000000444 -0.000001258 -0.000000683 10 6 0.000000083 -0.000000164 0.000000740 11 6 -0.000000001 0.000000100 0.000000782 12 6 0.000000071 0.000000130 0.000000332 13 6 0.000000011 0.000000292 0.000000009 14 6 0.000000030 0.000000175 -0.000000143 15 6 0.000000086 0.000000446 -0.000000321 16 6 -0.000000001 -0.000000024 -0.000000052 17 6 -0.000000204 -0.000000443 -0.000000268 18 6 -0.000000048 -0.000000319 -0.000000525 19 6 -0.000000351 -0.000001130 -0.000000574 20 6 -0.000000166 -0.000000628 -0.000000404 21 6 -0.000000234 -0.000000850 -0.000000351 22 6 -0.000000280 -0.000001064 -0.000000517 23 6 -0.000000297 -0.000000947 -0.000000565 24 6 -0.000000214 -0.000000695 -0.000000373 25 6 -0.000000222 -0.000000509 -0.000000452 26 6 0.000000159 0.000000480 0.000000210 27 6 0.000000122 0.000000634 0.000000225 28 6 0.000000252 0.000000843 0.000000295 29 6 0.000000313 0.000000998 0.000000349 30 6 0.000000235 0.000000903 0.000000405 31 6 0.000000227 0.000000618 0.000000336 32 1 0.000000061 -0.000000195 0.000000770 33 1 0.000000166 0.000000370 0.000000712 34 1 -0.000000008 -0.000000088 0.000000052 35 1 0.000000066 0.000000288 -0.000000026 36 1 -0.000000239 -0.000000581 -0.000000387 37 1 -0.000000298 -0.000000914 -0.000000385 38 1 -0.000000367 -0.000001228 -0.000000520 39 1 -0.000000237 -0.000000621 -0.000000528 40 1 -0.000000121 -0.000000307 -0.000000421 41 1 0.000000139 0.000000516 0.000000093 42 1 0.000000340 0.000001187 0.000000420 43 1 0.000000300 0.000000991 0.000000445 44 1 0.000000096 0.000000159 0.000000445 45 1 0.000000059 -0.000000127 0.000000225 46 1 0.000000019 0.000000361 -0.000000414 47 1 0.000000028 0.000000397 -0.000000488 48 1 0.000000111 0.000000615 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000459 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 0.000000049 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 21 44 DE= -4.09D-12 DEPred=-1.89D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00205 0.00316 0.00334 0.00410 0.00730 Eigenvalues --- 0.00930 0.00960 0.01267 0.01445 0.01643 Eigenvalues --- 0.01804 0.01896 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02250 0.02263 0.02271 0.02294 0.02398 Eigenvalues --- 0.02436 0.02499 0.03154 0.04590 0.04728 Eigenvalues --- 0.04843 0.05020 0.05421 0.05539 0.05600 Eigenvalues --- 0.05719 0.05863 0.06133 0.06700 0.07248 Eigenvalues --- 0.07352 0.08497 0.08715 0.09771 0.12674 Eigenvalues --- 0.14981 0.15314 0.15764 0.15890 0.15949 Eigenvalues --- 0.15977 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16020 0.16063 0.16144 0.16839 0.18123 Eigenvalues --- 0.19056 0.19434 0.20767 0.21610 0.22109 Eigenvalues --- 0.22216 0.22878 0.23069 0.23439 0.23873 Eigenvalues --- 0.24135 0.24486 0.24767 0.24927 0.25019 Eigenvalues --- 0.25061 0.25228 0.25736 0.26043 0.26436 Eigenvalues --- 0.27288 0.27841 0.29458 0.29910 0.30736 Eigenvalues --- 0.32590 0.33427 0.34449 0.34486 0.34554 Eigenvalues --- 0.34626 0.34694 0.34806 0.34937 0.35335 Eigenvalues --- 0.35418 0.35456 0.35477 0.35497 0.35501 Eigenvalues --- 0.35670 0.35884 0.35974 0.36559 0.36833 Eigenvalues --- 0.39563 0.40724 0.41196 0.41984 0.42410 Eigenvalues --- 0.43015 0.43997 0.45506 0.45693 0.46735 Eigenvalues --- 0.46794 0.46915 0.47190 0.47580 0.47680 Eigenvalues --- 0.48079 0.48315 0.49543 0.51286 0.52227 Eigenvalues --- 0.52836 0.54220 0.54253 0.56495 0.59494 Eigenvalues --- 0.63096 0.68219 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.96685111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04671078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 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D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000029 0.000004 NO Predicted change in Energy=-1.857861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373281 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956980 7 7 0 2.706339 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762720 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598167 11 6 0 1.484730 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364923 10.059888 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015231 5.285475 10.389869 24 6 0 2.268822 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728443 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108828 33 1 0 0.841445 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773277 10.479551 38 1 0 0.624563 5.739812 11.976433 39 1 0 3.197533 4.971925 8.612786 40 1 0 1.520107 5.990005 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 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6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776013 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475719 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070202 9.945198 11.629838 6.963834 7.947087 23 C 6.760150 10.211670 11.211525 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983198 8.967953 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674182 29 C 7.832238 3.615248 2.350053 4.943554 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683142 3.682951 32 H 7.984181 6.927350 6.825343 4.780877 3.122297 33 H 6.780888 3.426226 5.023110 4.279750 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114180 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730398 11.362274 6.580471 7.292248 38 H 6.767612 10.808263 12.679070 7.986233 8.798267 39 H 7.118224 9.743061 9.745484 5.795159 7.449772 40 H 4.921008 7.362143 7.956820 3.617935 5.598886 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763672 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571198 3.937273 5.953895 48 H 4.608619 3.471175 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165235 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468086 13 C 3.296253 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086049 2.591316 8.147588 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707574 2.867415 4.831875 6.624748 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492103 5.049193 6.531704 12.827136 5.631178 29 C 6.183711 5.512577 7.205237 13.915919 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108611 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609846 8.654918 4.888185 3.492787 7.460684 40 H 5.103469 7.185812 2.519623 5.646647 6.187470 41 H 4.193210 4.530802 4.925957 10.705737 4.579140 42 H 7.131761 6.238980 8.278719 14.917990 7.133578 43 H 6.719502 6.099587 7.446000 14.697895 6.984769 44 H 3.257112 3.959038 4.083498 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947294 2.986555 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363276 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359680 5.278815 4.930376 5.474306 21 C 8.370733 6.405237 6.525341 6.142855 6.763745 22 C 9.248893 7.484388 7.591485 7.340467 7.878834 23 C 9.245321 7.672714 7.624175 7.538422 7.927537 24 C 8.354842 6.826152 6.591796 6.594008 6.867157 25 C 7.378045 5.627187 5.336122 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906627 2.738083 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872068 4.948581 5.669579 37 H 8.617736 6.560511 6.818319 6.309485 7.041295 38 H 10.089361 8.347542 8.554460 8.272138 8.857639 39 H 8.600585 7.281825 6.932477 7.069981 7.209779 40 H 6.823151 5.136235 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860206 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875312 7.129673 33 H 5.723046 7.621165 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270820 9.758838 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380945 5.136990 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184387 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517733 9.375582 30 C 10.324192 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312730 6.805658 33 H 9.096066 10.058669 10.111655 9.203612 8.147043 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409443 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544206 45 H 5.418974 6.519017 6.815088 6.093756 4.902944 46 H 6.434927 7.421301 7.300131 6.144278 4.914794 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615751 6.440143 7.206156 7.217674 33 H 3.136266 3.644278 4.052975 4.054659 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141670 8.176615 9.460144 10.594219 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187374 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948875 0.000000 35 H 2.827374 7.117698 4.776948 3.481403 0.000000 36 H 7.848139 8.728324 8.546222 5.224233 5.204019 37 H 9.140578 8.371167 9.278391 5.638623 6.814374 38 H 11.037119 9.115512 10.903087 7.026474 8.939477 39 H 9.435245 7.361169 9.473810 5.014762 8.079271 40 H 7.117525 6.436864 7.552849 2.747203 5.623712 41 H 3.368710 5.271353 4.201149 3.168952 4.519356 42 H 3.389585 7.988521 4.821679 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686788 3.638925 2.562766 45 H 4.102391 4.592398 3.791106 2.551828 3.022912 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091266 7.329119 5.426663 42 H 11.086757 12.243473 13.919504 11.570077 9.483819 43 H 9.718842 11.164178 13.134065 11.538730 9.227537 44 H 6.028011 7.105942 9.058811 8.293858 6.098471 45 H 4.823543 5.523790 7.339832 6.663869 4.587478 46 H 5.805569 6.870565 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106606 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762476 4.400700 47 H 4.892258 6.873383 5.985402 4.909551 4.820880 48 H 3.550007 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899694217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000000172 -0.000000093 2 9 0.000000187 0.000000542 0.000000301 3 9 0.000000230 0.000000996 0.000000253 4 8 0.000000072 0.000000167 -0.000000252 5 7 -0.000000025 0.000000079 0.000000462 6 7 0.000000138 -0.000000121 0.000000819 7 7 -0.000000156 0.000000168 0.000000777 8 7 -0.000000092 -0.000000110 -0.000000307 9 7 -0.000000431 -0.000001268 -0.000000667 10 6 0.000000070 -0.000000310 0.000000586 11 6 0.000000255 0.000000294 0.000000748 12 6 0.000000266 0.000000002 0.000000242 13 6 0.000000228 0.000000372 0.000000210 14 6 0.000000147 0.000000067 -0.000000105 15 6 -0.000000012 0.000000402 -0.000000288 16 6 -0.000000150 -0.000000081 -0.000000262 17 6 -0.000000109 -0.000000323 -0.000000514 18 6 -0.000000180 -0.000000553 0.000000011 19 6 -0.000000285 -0.000001181 -0.000000559 20 6 -0.000000196 -0.000000521 -0.000000460 21 6 -0.000000271 -0.000000827 -0.000000562 22 6 -0.000000246 -0.000001010 -0.000000530 23 6 -0.000000365 -0.000000926 -0.000000438 24 6 -0.000000370 -0.000000653 -0.000000622 25 6 -0.000000159 -0.000000542 -0.000000364 26 6 0.000000214 0.000000512 0.000000119 27 6 0.000000247 0.000000568 0.000000168 28 6 0.000000204 0.000000874 0.000000181 29 6 0.000000364 0.000001005 0.000000364 30 6 0.000000257 0.000000869 0.000000459 31 6 0.000000033 0.000000729 0.000000139 32 1 0.000000061 -0.000000200 0.000000793 33 1 0.000000226 0.000000355 0.000000835 34 1 -0.000000086 -0.000000060 0.000000195 35 1 0.000000107 0.000000386 -0.000000040 36 1 -0.000000169 -0.000000603 -0.000000381 37 1 -0.000000269 -0.000000874 -0.000000368 38 1 -0.000000354 -0.000001209 -0.000000489 39 1 -0.000000216 -0.000000668 -0.000000501 40 1 -0.000000132 -0.000000363 -0.000000416 41 1 0.000000103 0.000000552 0.000000135 42 1 0.000000359 0.000001176 0.000000445 43 1 0.000000294 0.000000983 0.000000463 44 1 0.000000090 0.000000145 0.000000396 45 1 -0.000000044 -0.000000055 0.000000333 46 1 0.000000061 0.000000392 -0.000000412 47 1 0.000000038 0.000000386 -0.000000506 48 1 0.000000118 0.000000609 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000056 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 21 45 DE= 4.55D-13 DEPred=-1.86D-11 R=-2.45D-02 Trust test=-2.45D-02 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00322 0.00404 0.00736 Eigenvalues --- 0.00931 0.00960 0.01270 0.01433 0.01642 Eigenvalues --- 0.01804 0.01897 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02150 0.02174 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02250 0.02263 0.02271 0.02296 0.02400 Eigenvalues --- 0.02435 0.02500 0.03155 0.04606 0.04729 Eigenvalues --- 0.04848 0.05014 0.05438 0.05549 0.05601 Eigenvalues --- 0.05647 0.05911 0.06167 0.06704 0.07237 Eigenvalues --- 0.07413 0.08489 0.08734 0.09777 0.12672 Eigenvalues --- 0.15005 0.15304 0.15840 0.15887 0.15948 Eigenvalues --- 0.15975 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16064 0.16145 0.16832 0.18202 Eigenvalues --- 0.19058 0.19451 0.20740 0.21678 0.22110 Eigenvalues --- 0.22267 0.22896 0.23058 0.23440 0.23863 Eigenvalues --- 0.24128 0.24485 0.24766 0.24930 0.25018 Eigenvalues --- 0.25063 0.25219 0.25734 0.26067 0.26401 Eigenvalues --- 0.27279 0.27849 0.29461 0.29943 0.30726 Eigenvalues --- 0.32626 0.33433 0.34449 0.34490 0.34554 Eigenvalues --- 0.34627 0.34694 0.34803 0.34917 0.35338 Eigenvalues --- 0.35418 0.35455 0.35477 0.35497 0.35502 Eigenvalues --- 0.35670 0.35888 0.35975 0.36569 0.36892 Eigenvalues --- 0.39577 0.40677 0.41256 0.42012 0.42410 Eigenvalues --- 0.43000 0.44049 0.45506 0.45748 0.46748 Eigenvalues --- 0.46813 0.46915 0.47271 0.47591 0.47680 Eigenvalues --- 0.48080 0.48331 0.49477 0.51387 0.52296 Eigenvalues --- 0.52710 0.54180 0.54312 0.56524 0.59513 Eigenvalues --- 0.63079 0.68292 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.98600801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06859843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.014253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974938 6.691587 2 9 0 -2.003626 10.810986 2.800688 3 9 0 2.378692 9.373295 -0.043536 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198617 5.093701 6 7 0 2.112955 10.926791 5.956965 7 7 0 2.706314 12.604641 4.562065 8 7 0 -0.487936 7.381308 6.489930 9 7 0 3.762713 4.214032 11.975186 10 6 0 3.041594 11.794660 5.598152 11 6 0 1.484705 12.195797 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055892 9.193764 4.179899 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360901 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183344 7.278054 8.048582 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979414 4.694985 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815828 5.791430 10.910035 23 6 0 2.015227 5.285468 10.389868 24 6 0 2.268804 5.362913 9.014385 25 6 0 1.328914 5.935773 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660366 29 6 0 0.325420 10.512478 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993758 11.848202 6.108803 33 1 0 0.841407 12.589009 3.495943 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211838 8.971954 4.139192 36 1 0 -2.733394 7.070424 8.955205 37 1 0 -1.028015 6.773334 10.479557 38 1 0 0.624586 5.739863 11.976440 39 1 0 3.197502 4.971862 8.612779 40 1 0 1.520080 5.989947 7.106784 41 1 0 1.956582 8.684925 2.416848 42 1 0 0.447560 10.832061 -0.976953 43 1 0 -1.582526 11.482807 0.372539 44 1 0 -0.939807 11.085912 4.832634 45 1 0 -0.256296 10.108681 6.144615 46 1 0 -0.477077 6.499356 3.636592 47 1 0 -2.252737 6.509388 3.634592 48 1 0 -1.361421 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437622 3.888977 5.596777 2.839473 0.000000 6 N 5.918183 5.188616 6.204029 3.084469 1.348401 7 N 7.623474 5.338837 5.635645 4.481778 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368712 9 N 9.343694 12.686287 13.152308 9.015059 10.156674 10 C 7.200602 5.852150 6.175037 4.054934 2.080286 11 C 6.592667 4.030831 5.232576 3.793925 1.345090 12 C 4.083415 3.011654 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002382 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596436 2.953834 5.048276 16 C 1.735386 4.222684 7.158881 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913610 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719643 10.832600 6.077247 7.038116 22 C 6.070203 9.945188 11.629833 6.963825 7.947073 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302966 9.906622 5.608485 7.124753 25 C 4.977725 7.983205 8.967965 4.470135 6.101141 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917964 2.342494 3.607040 4.794257 4.712973 31 C 5.597729 1.353304 4.065543 3.683143 3.682947 32 H 7.984182 6.927341 6.825311 4.780876 3.122297 33 H 6.780866 3.426217 5.023144 4.279774 2.135418 34 H 4.107566 4.777167 5.736215 0.976541 3.221736 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837483 37 H 4.420317 8.730377 11.362260 6.580453 7.292209 38 H 6.767613 10.808248 12.679059 7.986219 8.798241 39 H 7.118222 9.743075 9.745504 5.795177 7.449818 40 H 4.921006 7.362159 7.956842 3.617962 5.598939 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444103 44 H 4.150874 2.310000 6.141867 3.358601 2.072824 45 H 3.490234 3.837739 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473417 2.616816 5.170677 47 H 3.463875 4.388757 6.571204 3.937271 5.953896 48 H 4.608626 3.471176 4.877811 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418965 0.000000 9 N 9.165251 11.246007 7.628085 0.000000 10 C 1.320725 1.357187 5.721060 9.932397 0.000000 11 C 2.201814 1.320710 5.656398 11.324944 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169731 10.357144 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012181 8.027271 2.305312 7.756419 7.328322 18 C 5.224960 7.352871 1.377458 6.859067 6.529223 19 C 8.230978 10.370676 6.482977 1.162281 9.083457 20 C 5.612502 7.850217 2.461056 5.390268 6.832295 21 C 6.527311 8.781607 3.730561 4.829838 7.703867 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175284 9.381427 5.086048 2.591316 8.147610 24 C 6.350499 8.512179 4.248106 3.509706 7.323607 25 C 5.516726 7.707619 2.867417 4.831874 6.624794 26 C 4.029904 4.367322 4.424534 11.343388 4.657592 27 C 4.405101 4.470040 5.182395 11.512818 4.780386 28 C 5.492082 5.049190 6.531706 12.827138 5.631158 29 C 6.183693 5.512568 7.205238 13.915920 6.307436 30 C 5.923177 5.425254 6.685441 13.785935 6.214358 31 C 4.914941 4.873021 5.359981 12.565628 5.439388 32 H 2.099875 2.149909 6.339084 9.630597 1.081780 33 H 3.230547 2.148194 6.152338 12.270772 3.145010 34 H 3.233824 5.008849 1.918666 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880996 8.917268 3.349076 7.712241 8.181607 37 H 6.897154 9.108571 4.071663 5.633649 8.099602 38 H 8.084154 10.316575 5.833853 3.489413 9.120584 39 H 6.609900 8.654991 4.888187 3.492786 7.460755 40 H 5.103529 7.185884 2.519628 5.646646 6.187541 41 H 4.193190 4.530808 4.925960 10.705738 4.579126 42 H 7.131741 6.238969 8.278720 14.917992 7.133555 43 H 6.719490 6.099573 7.445999 14.697895 6.984752 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947301 2.986552 9.629677 6.653496 47 H 6.630696 7.912301 3.468101 10.536594 7.734313 48 H 6.079512 6.931707 4.176624 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363292 8.961946 8.923800 8.915194 9.256439 20 C 7.376895 5.359675 5.278813 4.930375 5.474304 21 C 8.370714 6.405216 6.525329 6.142851 6.763748 22 C 9.248880 7.484370 7.591475 7.340464 7.878835 23 C 9.245334 7.672712 7.624174 7.538420 7.927533 24 C 8.354880 6.826166 6.591804 6.594008 6.867148 25 C 7.378081 5.627202 5.336131 5.232289 5.557641 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372496 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124333 5.740304 5.872064 4.948582 5.669586 37 H 8.617693 6.560476 6.818299 6.309479 7.041301 38 H 10.089334 8.347516 8.554445 8.272134 8.857642 39 H 8.600644 7.281851 6.932493 7.069983 7.209767 40 H 6.823212 5.136268 4.616794 4.606913 4.785972 41 H 3.998287 3.821012 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058081 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543144 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755064 7.924997 7.037817 8.875344 7.129692 33 H 5.723044 7.621147 7.213003 11.279485 8.074446 34 H 2.433736 4.182067 3.166856 7.099152 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772832 8.661210 13.620063 9.866842 44 H 3.380937 5.136973 5.004842 9.877477 6.125020 45 H 2.551097 3.918042 3.530341 8.123073 4.475485 46 H 2.764025 4.794098 4.184389 8.566089 5.079597 47 H 2.689798 4.480957 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919018 6.708081 27 C 8.699062 9.606958 9.361171 8.138790 7.053649 28 C 10.081866 10.990139 10.720331 9.476314 8.415475 29 C 10.842399 11.850330 11.706963 10.517742 9.375592 30 C 10.324181 11.431936 11.451326 10.356734 9.125761 31 C 8.970230 10.101686 10.182171 9.139730 7.877113 32 H 7.909150 8.356767 8.081558 7.312786 6.805711 33 H 9.096043 10.058652 10.111665 9.203647 8.147076 34 H 5.108787 6.001954 5.846325 4.728040 3.535712 35 H 6.800743 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667687 7.393290 6.409456 42 H 11.919853 12.916813 12.744681 11.534962 10.414690 43 H 11.054069 12.214037 12.316563 11.267979 10.004394 44 H 7.091747 8.249157 8.559219 7.780420 6.544217 45 H 5.418950 6.518998 6.815085 6.093769 4.902959 46 H 6.434931 7.421302 7.300126 6.144267 4.914784 47 H 6.773296 7.928658 8.083765 7.120457 5.809585 48 H 7.826724 8.928720 8.928240 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206129 7.217653 33 H 3.136285 3.644308 4.053006 4.054681 3.593217 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336886 9.143950 10.513537 11.160258 10.517634 38 H 10.053582 10.631706 12.017013 12.847751 12.383268 39 H 8.141687 8.176634 9.460163 10.594237 10.575127 40 H 5.886801 6.115960 7.455499 8.464838 8.307023 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734629 5.440586 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663115 3.187379 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948893 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728330 8.546200 5.224231 5.204020 37 H 9.140559 8.371140 9.278345 5.638606 6.814367 38 H 11.037104 9.115497 10.903056 7.026461 8.939473 39 H 9.435260 7.361248 9.473865 5.014778 8.079275 40 H 7.117543 6.436940 7.552906 2.747230 5.623716 41 H 3.368710 5.271331 4.201182 3.168953 4.519356 42 H 3.389585 7.988492 4.821700 6.929528 6.058658 43 H 2.135534 8.008319 4.105459 6.553393 4.570350 44 H 2.801736 5.152646 2.686776 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396645 6.232340 2.647488 3.061983 47 H 4.426496 8.581571 6.823104 3.881604 2.514065 48 H 3.065149 7.872423 5.721178 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306562 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807342 10.091254 7.329139 5.426688 42 H 11.086756 12.243456 13.919491 11.570094 9.483838 43 H 9.718837 11.164159 13.134051 11.538745 9.227553 44 H 6.027993 7.105903 9.058782 8.293880 6.098497 45 H 4.823530 5.523751 7.339804 6.663893 4.587511 46 H 5.805577 6.870573 8.446512 6.371673 4.036133 47 H 5.371659 6.958675 8.857629 7.539990 5.153648 48 H 6.700754 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132247 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898663327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000164 -0.000000264 2 9 0.000000156 0.000000557 0.000000316 3 9 0.000000273 0.000000958 0.000000245 4 8 0.000000062 0.000000193 0.000000009 5 7 0.000000065 -0.000000073 0.000000593 6 7 -0.000000020 -0.000000025 0.000000440 7 7 0.000000345 0.000000062 0.000000951 8 7 -0.000000064 -0.000000159 -0.000000304 9 7 -0.000000426 -0.000001266 -0.000000668 10 6 0.000000082 -0.000000023 0.000000707 11 6 0.000000102 0.000000152 0.000000760 12 6 0.000000035 0.000000104 0.000000343 13 6 0.000000005 0.000000242 0.000000045 14 6 0.000000015 0.000000248 -0.000000130 15 6 0.000000077 0.000000433 -0.000000332 16 6 0.000000012 -0.000000011 -0.000000128 17 6 -0.000000222 -0.000000433 -0.000000284 18 6 -0.000000136 -0.000000327 -0.000000454 19 6 -0.000000326 -0.000001152 -0.000000552 20 6 -0.000000182 -0.000000625 -0.000000364 21 6 -0.000000267 -0.000000842 -0.000000353 22 6 -0.000000337 -0.000001033 -0.000000487 23 6 -0.000000278 -0.000000960 -0.000000542 24 6 -0.000000185 -0.000000709 -0.000000436 25 6 -0.000000197 -0.000000509 -0.000000481 26 6 0.000000141 0.000000498 0.000000223 27 6 0.000000143 0.000000637 0.000000196 28 6 0.000000245 0.000000861 0.000000287 29 6 0.000000288 0.000000991 0.000000370 30 6 0.000000268 0.000000893 0.000000369 31 6 0.000000252 0.000000626 0.000000330 32 1 0.000000025 -0.000000210 0.000000758 33 1 0.000000142 0.000000368 0.000000704 34 1 0.000000008 -0.000000021 -0.000000060 35 1 0.000000061 0.000000284 -0.000000025 36 1 -0.000000202 -0.000000566 -0.000000417 37 1 -0.000000272 -0.000000910 -0.000000393 38 1 -0.000000365 -0.000001220 -0.000000504 39 1 -0.000000226 -0.000000636 -0.000000535 40 1 -0.000000131 -0.000000311 -0.000000424 41 1 0.000000154 0.000000509 0.000000097 42 1 0.000000340 0.000001186 0.000000429 43 1 0.000000301 0.000000989 0.000000455 44 1 0.000000087 0.000000161 0.000000426 45 1 0.000000037 -0.000000131 0.000000250 46 1 0.000000025 0.000000350 -0.000000410 47 1 0.000000031 0.000000403 -0.000000484 48 1 0.000000109 0.000000610 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 Search for a local minimum. Step number 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 21 46 DE= -1.59D-11 DEPred=-1.01D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00324 0.00404 0.00728 Eigenvalues --- 0.00923 0.00958 0.01274 0.01443 0.01644 Eigenvalues --- 0.01804 0.01897 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02149 0.02172 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02251 0.02263 0.02272 0.02294 0.02396 Eigenvalues --- 0.02436 0.02499 0.03155 0.04595 0.04731 Eigenvalues --- 0.04840 0.05017 0.05424 0.05540 0.05600 Eigenvalues --- 0.05718 0.05870 0.06133 0.06705 0.07260 Eigenvalues --- 0.07368 0.08494 0.08735 0.09777 0.12674 Eigenvalues --- 0.14978 0.15313 0.15802 0.15889 0.15947 Eigenvalues --- 0.15975 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16020 0.16064 0.16143 0.16845 0.18129 Eigenvalues --- 0.19067 0.19459 0.20805 0.21621 0.22110 Eigenvalues --- 0.22230 0.22884 0.23070 0.23443 0.23870 Eigenvalues --- 0.24133 0.24498 0.24773 0.24927 0.25023 Eigenvalues --- 0.25065 0.25232 0.25737 0.26064 0.26427 Eigenvalues --- 0.27296 0.27863 0.29465 0.29935 0.30730 Eigenvalues --- 0.32622 0.33425 0.34449 0.34489 0.34554 Eigenvalues --- 0.34631 0.34694 0.34806 0.34918 0.35337 Eigenvalues --- 0.35418 0.35456 0.35477 0.35498 0.35502 Eigenvalues --- 0.35671 0.35888 0.35975 0.36564 0.36840 Eigenvalues --- 0.39561 0.40664 0.41234 0.41990 0.42413 Eigenvalues --- 0.43012 0.44018 0.45506 0.45745 0.46756 Eigenvalues --- 0.46810 0.46915 0.47208 0.47592 0.47680 Eigenvalues --- 0.48082 0.48348 0.49519 0.51332 0.52251 Eigenvalues --- 0.52779 0.54215 0.54267 0.56508 0.59514 Eigenvalues --- 0.63082 0.68226 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.36268677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04753206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00002 -0.00002 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 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0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-9.340417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373281 -0.043541 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113428 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706340 12.604617 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975187 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484730 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364923 10.059888 22 6 0 0.815815 5.791403 10.910030 23 6 0 2.015231 5.285476 10.389868 24 6 0 2.268822 5.362953 9.014390 25 6 0 1.328930 5.935809 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728443 0.660363 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108827 33 1 0 0.841445 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028043 6.773276 10.479551 38 1 0 0.624562 5.739811 11.976433 39 1 0 3.197534 4.971928 8.612786 40 1 0 1.520108 5.990007 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447553 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477089 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361432 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437633 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204052 3.084474 1.348401 7 N 7.623486 5.338848 5.635644 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152304 9.015059 10.156662 10 C 7.200606 5.852159 6.175058 4.054931 2.080287 11 C 6.592683 4.030840 5.232564 3.793907 1.345090 12 C 4.083427 3.011653 5.823214 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596430 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978925 5.913619 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251692 7.980686 9.156936 20 C 3.980199 7.628679 9.475719 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070202 9.945198 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906610 5.608474 7.124722 25 C 4.977727 7.983197 8.967952 4.470122 6.101109 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832239 3.615248 2.350053 4.943554 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825342 4.780876 3.122297 33 H 6.780889 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730398 11.362274 6.580472 7.292248 38 H 6.767612 10.808263 12.679070 7.986233 8.798267 39 H 7.118224 9.743060 9.745483 5.795157 7.449769 40 H 4.921008 7.362142 7.956819 3.617933 5.598884 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358197 2.554325 4.507151 5.763672 5.444109 44 H 4.150894 2.309999 6.141866 3.358601 2.072825 45 H 3.490245 3.837736 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471174 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165233 11.245977 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932368 0.000000 11 C 2.201813 1.320710 5.656390 11.324924 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296253 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230961 10.370649 6.482977 1.162281 9.083430 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175268 9.381405 5.086049 2.591316 8.147586 24 C 6.350460 8.512128 4.248104 3.509707 7.323556 25 C 5.516686 7.707572 2.867415 4.831875 6.624745 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512816 4.780400 28 C 5.492102 5.049193 6.531704 12.827135 5.631177 29 C 6.183711 5.512576 7.205237 13.915919 6.307456 30 C 5.923191 5.425265 6.685441 13.785934 6.214375 31 C 4.914952 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339069 9.630560 1.081780 33 H 3.230546 2.148194 6.152332 12.270754 3.145011 34 H 3.233823 5.008833 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880996 8.917278 3.349076 7.712243 8.181608 37 H 6.897186 9.108611 4.071668 5.633649 8.099635 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609842 8.654915 4.888184 3.492787 7.460681 40 H 5.103466 7.185809 2.519623 5.646647 6.187467 41 H 4.193210 4.530801 4.925957 10.705736 4.579139 42 H 7.131761 6.238979 8.278718 14.917989 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931703 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363274 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405237 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927538 24 C 8.354840 6.826150 6.591795 6.594007 6.867157 25 C 7.378043 5.627185 5.336121 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123348 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900519 34 H 4.372480 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669579 37 H 8.617736 6.560512 6.818319 6.309485 7.041295 38 H 10.089361 8.347542 8.554460 8.272138 8.857639 39 H 8.600582 7.281823 6.932476 7.069981 7.209779 40 H 6.823148 5.136233 4.616771 4.606908 4.785987 41 H 3.998270 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522920 7.366380 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547984 12.907239 9.543143 30 C 5.868355 8.212475 7.959489 12.726233 9.090407 31 C 4.526732 6.850624 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037804 8.875310 7.129672 33 H 5.723046 7.621165 7.213007 11.279470 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772837 8.661212 13.620062 9.866843 44 H 3.380946 5.136991 5.004852 9.877479 6.125028 45 H 2.551098 3.918055 3.530348 8.123074 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361169 8.138779 7.053636 28 C 10.081874 10.990145 10.720329 9.476303 8.415463 29 C 10.842408 11.850338 11.706962 10.517732 9.375581 30 C 10.324192 11.431945 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139722 7.877104 32 H 7.909155 8.356766 8.081527 7.312728 6.805656 33 H 9.096066 10.058668 10.111653 9.203611 8.147042 34 H 5.108797 6.001962 5.846325 4.728031 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667684 7.393277 6.409442 42 H 11.919862 12.916821 12.744680 11.534951 10.414679 43 H 11.054080 12.214046 12.316563 11.267970 10.004385 44 H 7.091771 8.249177 8.559222 7.780409 6.544205 45 H 5.418974 6.519017 6.815087 6.093755 4.902942 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141669 8.176614 9.460143 10.594218 10.575110 40 H 5.886779 6.115936 7.455477 8.464817 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948875 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728326 8.546223 5.224233 5.204019 37 H 9.140579 8.371169 9.278392 5.638623 6.814374 38 H 11.037119 9.115512 10.903087 7.026473 8.939477 39 H 9.435244 7.361165 9.473807 5.014761 8.079271 40 H 7.117524 6.436861 7.552846 2.747202 5.623711 41 H 3.368710 5.271352 4.201149 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247163 7.396648 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329118 5.426662 42 H 11.086757 12.243474 13.919504 11.570076 9.483818 43 H 9.718842 11.164179 13.134065 11.538729 9.227536 44 H 6.028012 7.105943 9.058811 8.293856 6.098469 45 H 4.823544 5.523790 7.339832 6.663868 4.587476 46 H 5.805569 6.870566 8.446508 6.371688 4.036152 47 H 5.371648 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106606 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400700 47 H 4.892258 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132242 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899831595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3143 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000000173 -0.000000108 2 9 0.000000171 0.000000545 0.000000317 3 9 0.000000235 0.000000992 0.000000261 4 8 0.000000066 0.000000151 -0.000000164 5 7 -0.000000030 0.000000040 0.000000487 6 7 0.000000125 -0.000000170 0.000000770 7 7 -0.000000074 0.000000094 0.000000886 8 7 -0.000000011 -0.000000139 -0.000000339 9 7 -0.000000376 -0.000001302 -0.000000617 10 6 0.000000087 -0.000000161 0.000000522 11 6 0.000000253 0.000000326 0.000000718 12 6 0.000000213 0.000000036 0.000000261 13 6 0.000000184 0.000000306 0.000000188 14 6 0.000000130 0.000000115 -0.000000102 15 6 -0.000000011 0.000000407 -0.000000302 16 6 -0.000000187 -0.000000046 -0.000000275 17 6 -0.000000161 -0.000000329 -0.000000494 18 6 -0.000000242 -0.000000512 -0.000000012 19 6 -0.000000553 -0.000001014 -0.000000798 20 6 -0.000000182 -0.000000539 -0.000000440 21 6 -0.000000263 -0.000000841 -0.000000452 22 6 -0.000000111 -0.000001071 -0.000000567 23 6 -0.000000261 -0.000000988 -0.000000380 24 6 -0.000000349 -0.000000693 -0.000000411 25 6 -0.000000099 -0.000000569 -0.000000390 26 6 0.000000186 0.000000523 0.000000140 27 6 0.000000242 0.000000582 0.000000156 28 6 0.000000212 0.000000881 0.000000187 29 6 0.000000342 0.000001001 0.000000381 30 6 0.000000275 0.000000868 0.000000427 31 6 0.000000085 0.000000704 0.000000163 32 1 0.000000042 -0.000000219 0.000000790 33 1 0.000000200 0.000000358 0.000000819 34 1 -0.000000067 -0.000000028 0.000000106 35 1 0.000000102 0.000000368 -0.000000039 36 1 -0.000000163 -0.000000589 -0.000000393 37 1 -0.000000270 -0.000000860 -0.000000377 38 1 -0.000000365 -0.000001182 -0.000000521 39 1 -0.000000257 -0.000000664 -0.000000526 40 1 -0.000000146 -0.000000365 -0.000000434 41 1 0.000000113 0.000000544 0.000000132 42 1 0.000000355 0.000001179 0.000000445 43 1 0.000000294 0.000000983 0.000000465 44 1 0.000000089 0.000000143 0.000000398 45 1 -0.000000036 -0.000000073 0.000000330 46 1 0.000000062 0.000000378 -0.000000408 47 1 0.000000046 0.000000394 -0.000000502 48 1 0.000000117 0.000000606 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000058 Search for a local minimum. Step number 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 21 47 DE= 2.77D-11 DEPred=-9.34D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00327 0.00411 0.00744 Eigenvalues --- 0.00930 0.00961 0.01273 0.01434 0.01643 Eigenvalues --- 0.01804 0.01898 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02194 Eigenvalues --- 0.02202 0.02210 0.02220 0.02235 0.02240 Eigenvalues --- 0.02252 0.02263 0.02271 0.02296 0.02402 Eigenvalues --- 0.02435 0.02499 0.03156 0.04605 0.04728 Eigenvalues --- 0.04859 0.05013 0.05437 0.05549 0.05599 Eigenvalues --- 0.05620 0.05933 0.06179 0.06707 0.07230 Eigenvalues --- 0.07415 0.08490 0.08723 0.09778 0.12669 Eigenvalues --- 0.14977 0.15302 0.15841 0.15886 0.15943 Eigenvalues --- 0.15973 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16021 0.16066 0.16141 0.16842 0.18248 Eigenvalues --- 0.19037 0.19446 0.20675 0.21706 0.22110 Eigenvalues --- 0.22282 0.22890 0.23054 0.23446 0.23859 Eigenvalues --- 0.24126 0.24499 0.24768 0.24923 0.25021 Eigenvalues --- 0.25070 0.25227 0.25731 0.26087 0.26394 Eigenvalues --- 0.27280 0.27874 0.29467 0.29946 0.30718 Eigenvalues --- 0.32651 0.33474 0.34446 0.34492 0.34553 Eigenvalues --- 0.34628 0.34697 0.34803 0.34904 0.35337 Eigenvalues --- 0.35418 0.35456 0.35473 0.35497 0.35503 Eigenvalues --- 0.35671 0.35891 0.35977 0.36552 0.36894 Eigenvalues --- 0.39599 0.40646 0.41213 0.41928 0.42414 Eigenvalues --- 0.42996 0.44008 0.45496 0.45768 0.46780 Eigenvalues --- 0.46867 0.46924 0.47203 0.47588 0.47674 Eigenvalues --- 0.48082 0.48353 0.49455 0.51394 0.52263 Eigenvalues --- 0.52686 0.54187 0.54288 0.56530 0.59488 Eigenvalues --- 0.62981 0.68259 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.69017427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04927038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.887283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963635 7.974940 6.691586 2 9 0 -2.003626 10.810983 2.800687 3 9 0 2.378696 9.373301 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198617 5.093701 6 7 0 2.112957 10.926790 5.956959 7 7 0 2.706305 12.604650 4.562067 8 7 0 -0.487936 7.381304 6.489929 9 7 0 3.762710 4.214028 11.975187 10 6 0 3.041591 11.794664 5.598148 11 6 0 1.484696 12.195804 4.270877 12 6 0 -0.111033 10.433425 5.112743 13 6 0 -0.055892 9.193762 4.179899 14 6 0 -1.351449 8.339797 4.376188 15 6 0 -1.360897 7.115033 3.454434 16 6 0 -1.473500 7.892409 5.806007 17 6 0 -2.183342 7.278057 8.048583 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979411 4.694982 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114461 6.364965 10.059894 22 6 0 0.815833 5.791441 10.910036 23 6 0 2.015225 5.285466 10.389868 24 6 0 2.268797 5.362898 9.014383 25 6 0 1.328908 5.935759 8.172654 26 6 0 0.064174 9.648491 2.730734 27 6 0 1.180774 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902958 10.438550 2.106962 32 1 0 3.993757 11.848206 6.108795 33 1 0 0.841394 12.589018 3.495952 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211837 8.971950 4.139190 36 1 0 -2.733392 7.070428 8.955207 37 1 0 -1.028004 6.773357 10.479560 38 1 0 0.624596 5.739885 11.976443 39 1 0 3.197490 4.971836 8.612776 40 1 0 1.520070 5.989923 7.106781 41 1 0 1.956585 8.684928 2.416849 42 1 0 0.447563 10.832065 -0.976952 43 1 0 -1.582525 11.482807 0.372539 44 1 0 -0.939809 11.085908 4.832635 45 1 0 -0.256296 10.108678 6.144615 46 1 0 -0.477074 6.499354 3.636592 47 1 0 -2.252734 6.509385 3.634590 48 1 0 -1.361416 7.422656 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437618 3.888975 5.596775 2.839475 0.000000 6 N 5.918182 5.188614 6.204020 3.084467 1.348401 7 N 7.623470 5.338834 5.635646 4.481783 2.190172 8 N 2.553851 5.260277 7.407548 2.764068 4.368714 9 N 9.343693 12.686287 13.152309 9.015060 10.156677 10 C 7.200600 5.852147 6.175030 4.054935 2.080286 11 C 6.592661 4.030828 5.232581 3.793931 1.345090 12 C 4.083410 3.011654 5.823213 2.419772 1.444008 13 C 4.031014 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713134 3.807957 5.596437 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328845 9.522846 4.978923 5.913607 18 C 2.540977 6.344311 8.776017 4.075627 5.330349 19 C 8.184336 11.569830 12.251696 7.980687 9.156950 20 C 3.980199 7.628676 9.475723 4.753257 6.040097 21 C 4.696308 8.719639 10.832598 6.077244 7.038108 22 C 6.070203 9.945184 11.629831 6.963822 7.947067 23 C 6.760149 10.211669 11.211529 6.766888 7.989243 24 C 6.292574 9.302970 9.906628 5.608490 7.124765 25 C 4.977725 7.983209 8.967970 4.470141 6.101153 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674176 29 C 7.832236 3.615248 2.350053 4.943555 5.149038 30 C 6.917963 2.342494 3.607040 4.794257 4.712970 31 C 5.597727 1.353304 4.065543 3.683143 3.682945 32 H 7.984181 6.927338 6.825301 4.780876 3.122297 33 H 6.780859 3.426213 5.023156 4.279783 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238951 10.602546 6.042801 6.837478 37 H 4.420318 8.730369 11.362254 6.580447 7.292194 38 H 6.767613 10.808242 12.679055 7.986214 8.798230 39 H 7.118221 9.743081 9.745513 5.795185 7.449836 40 H 4.921005 7.362166 7.956851 3.617973 5.598960 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118051 43 H 7.358190 2.554325 4.507151 5.763673 5.444101 44 H 4.150867 2.310000 6.141867 3.358601 2.072824 45 H 3.490230 3.837740 6.765881 2.723381 2.041691 46 H 4.206344 4.649650 5.473420 2.616816 5.170678 47 H 3.463879 4.388758 6.571206 3.937270 5.953896 48 H 4.608628 3.471178 4.877813 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429353 6.418969 0.000000 9 N 9.165256 11.246016 7.628085 0.000000 10 C 1.320725 1.357187 5.721065 9.932406 0.000000 11 C 2.201814 1.320710 5.656401 11.324950 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296245 4.405671 2.967812 10.007296 4.286084 14 C 4.603637 5.889728 2.476341 10.045963 5.720847 15 C 5.732345 6.921335 3.169731 10.357143 6.773209 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012181 8.027268 2.305312 7.756418 7.328322 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230983 10.370685 6.482976 1.162281 9.083465 20 C 5.612505 7.850221 2.461056 5.390268 6.832300 21 C 6.527305 8.781600 3.730560 4.829838 7.703862 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175289 9.381435 5.086048 2.591316 8.147618 24 C 6.350513 8.512197 4.248106 3.509706 7.323626 25 C 5.516740 7.707637 2.867418 4.831874 6.624812 26 C 4.029899 4.367323 4.424535 11.343388 4.657588 27 C 4.405093 4.470042 5.182396 11.512819 4.780381 28 C 5.492074 5.049190 6.531707 12.827139 5.631152 29 C 6.183686 5.512566 7.205239 13.915921 6.307429 30 C 5.923171 5.425250 6.685441 13.785936 6.214352 31 C 4.914937 4.873019 5.359981 12.565628 5.439384 32 H 2.099875 2.149909 6.339089 9.630608 1.081780 33 H 3.230547 2.148194 6.152341 12.270777 3.145010 34 H 3.233824 5.008854 1.918667 8.161367 4.367775 35 H 5.082276 6.128903 3.320838 10.942389 6.139608 36 H 6.880996 8.917263 3.349076 7.712240 8.181606 37 H 6.897141 9.108554 4.071661 5.633649 8.099587 38 H 8.084144 10.316564 5.833852 3.489413 9.120574 39 H 6.609921 8.655020 4.888188 3.492785 7.460783 40 H 5.103553 7.185912 2.519630 5.646646 6.187570 41 H 4.193182 4.530812 4.925961 10.705739 4.579122 42 H 7.131734 6.238966 8.278720 14.917992 7.133548 43 H 6.719485 6.099568 7.445999 14.697895 6.984746 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743960 46 H 5.629792 6.947305 2.986551 9.629675 6.653497 47 H 6.630695 7.912302 3.468100 10.536593 7.734314 48 H 6.079509 6.931709 4.176624 11.319174 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519397 1.503142 2.479292 17 C 7.204846 4.782256 4.812763 3.912265 4.670031 18 C 6.663249 4.379507 4.265999 3.667915 4.343604 19 C 10.363298 8.961946 8.923800 8.915193 9.256437 20 C 7.376897 5.359673 5.278813 4.930375 5.474304 21 C 8.370705 6.405207 6.525325 6.142850 6.763749 22 C 9.248875 7.484364 7.591472 7.340463 7.878836 23 C 9.245339 7.672712 7.624174 7.538420 7.927532 24 C 8.354895 6.826172 6.591808 6.594009 6.867146 25 C 7.378096 5.627209 5.336136 5.232290 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712769 3.581058 2.532266 3.619931 3.662263 28 C 4.377270 4.721314 3.806759 4.767250 4.655944 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848246 4.420256 4.636865 31 C 3.670336 3.108359 2.562048 3.123347 3.615405 32 H 3.129562 4.454551 5.212137 6.624356 7.623705 33 H 1.081186 2.857921 3.577802 4.862022 5.900536 34 H 4.372501 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124327 5.740299 5.872062 4.948582 5.669588 37 H 8.617676 6.560461 6.818291 6.309476 7.041303 38 H 10.089322 8.347506 8.554440 8.272132 8.857644 39 H 8.600667 7.281862 6.932500 7.069985 7.209763 40 H 6.823237 5.136282 4.616804 4.606915 4.785967 41 H 3.998293 3.821011 2.723475 3.860209 3.814032 42 H 5.520429 6.128240 5.434207 6.172840 6.060036 43 H 5.011311 5.073069 4.697480 5.095205 5.350201 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058086 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708493 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429034 2.798954 24 C 5.540477 4.941876 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860773 6.240978 5.751540 10.288325 6.759536 27 C 4.869352 7.232394 6.549338 10.522922 7.366382 28 C 6.123722 8.524806 7.901938 11.858105 8.746120 29 C 6.573578 8.983547 8.547985 12.907241 9.543144 30 C 5.868354 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606916 11.485193 7.761881 32 H 6.755066 7.924998 7.037821 8.875355 7.129698 33 H 5.723044 7.621141 7.213002 11.279490 8.074446 34 H 2.433736 4.182067 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826265 2.738463 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901164 42 H 7.638102 10.050518 9.624704 13.925187 10.613750 43 H 6.513480 8.772830 8.661209 13.620063 9.866841 44 H 3.380935 5.136967 5.004838 9.877476 6.125017 45 H 2.551096 3.918038 3.530339 8.123072 4.475483 46 H 2.764024 4.794099 4.184389 8.566087 5.079597 47 H 2.689798 4.480960 4.392637 9.427234 5.577713 48 H 3.434260 5.704089 5.399930 10.234570 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028008 7.919022 6.708086 27 C 8.699059 9.606955 9.361172 8.138795 7.053654 28 C 10.081863 10.990136 10.720332 9.476319 8.415480 29 C 10.842396 11.850327 11.706964 10.517747 9.375597 30 C 10.324177 11.431933 11.451326 10.356739 9.125765 31 C 8.970226 10.101683 10.182172 9.139735 7.877117 32 H 7.909145 8.356765 8.081568 7.312807 6.805730 33 H 9.096034 10.058646 10.111668 9.203661 8.147090 34 H 5.108784 6.001952 5.846326 4.728045 3.535717 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667688 7.393295 6.409461 42 H 11.919849 12.916810 12.744682 11.534966 10.414694 43 H 11.054065 12.214033 12.316563 11.267983 10.004398 44 H 7.091738 8.249149 8.559217 7.780425 6.544222 45 H 5.418940 6.518990 6.815083 6.093775 4.902965 46 H 6.434932 7.421303 7.300125 6.144264 4.914781 47 H 6.773300 7.928661 8.083764 7.120453 5.809581 48 H 7.826725 8.928721 8.928239 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440106 7.206120 7.217646 33 H 3.136292 3.644319 4.053017 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023718 9.207844 37 H 8.336878 9.143944 10.513530 11.160251 10.517627 38 H 10.053577 10.631701 12.017008 12.847745 12.383262 39 H 8.141695 8.176642 9.460171 10.594245 10.575134 40 H 5.886810 6.115970 7.455508 8.464846 8.307031 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133839 5.429307 46 H 3.321234 3.652127 4.734632 5.440588 5.223462 47 H 4.004873 4.723969 5.637178 5.958869 5.405160 48 H 2.663116 3.187380 3.925212 4.234874 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999041 4.948900 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848133 8.728330 8.546191 5.224231 5.204020 37 H 9.140551 8.371126 9.278326 5.638600 6.814365 38 H 11.037099 9.115489 10.903044 7.026457 8.939471 39 H 9.435267 7.361279 9.473888 5.014785 8.079277 40 H 7.117552 6.436970 7.552929 2.747242 5.623719 41 H 3.368710 5.271325 4.201195 3.168953 4.519356 42 H 3.389584 7.988482 4.821707 6.929528 6.058658 43 H 2.135534 8.008312 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686772 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551827 3.022916 46 H 4.247165 7.396644 6.232347 2.647487 3.061983 47 H 4.426497 8.581570 6.823107 3.881604 2.514064 48 H 3.065151 7.872420 5.721184 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807336 10.091249 7.329148 5.426698 42 H 11.086755 12.243450 13.919486 11.570102 9.483846 43 H 9.718835 11.164151 13.134045 11.538752 9.227561 44 H 6.027986 7.105887 9.058771 8.293889 6.098509 45 H 4.823525 5.523735 7.339792 6.663904 4.587524 46 H 5.805580 6.870575 8.446513 6.371667 4.036126 47 H 5.371663 6.958682 8.857634 7.539983 5.153639 48 H 6.700757 8.106612 9.918254 8.081818 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491018 6.396259 6.058950 4.762471 4.400698 47 H 4.892263 6.873389 5.985406 4.909547 4.820882 48 H 3.550012 5.132249 4.546226 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898425137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000141 -0.000000294 2 9 0.000000189 0.000000544 0.000000303 3 9 0.000000274 0.000000959 0.000000231 4 8 0.000000074 0.000000245 -0.000000084 5 7 0.000000212 -0.000000043 0.000000586 6 7 -0.000000133 0.000000052 0.000000471 7 7 0.000000322 0.000000143 0.000000857 8 7 -0.000000134 -0.000000141 -0.000000258 9 7 -0.000000454 -0.000001253 -0.000000693 10 6 0.000000088 -0.000000174 0.000000755 11 6 -0.000000010 0.000000096 0.000000783 12 6 0.000000057 0.000000121 0.000000330 13 6 0.000000010 0.000000286 0.000000009 14 6 0.000000039 0.000000187 -0.000000146 15 6 0.000000086 0.000000440 -0.000000323 16 6 -0.000000001 -0.000000033 -0.000000048 17 6 -0.000000169 -0.000000451 -0.000000273 18 6 -0.000000030 -0.000000334 -0.000000515 19 6 -0.000000200 -0.000001222 -0.000000435 20 6 -0.000000175 -0.000000620 -0.000000417 21 6 -0.000000265 -0.000000832 -0.000000392 22 6 -0.000000401 -0.000001006 -0.000000485 23 6 -0.000000303 -0.000000944 -0.000000579 24 6 -0.000000213 -0.000000677 -0.000000512 25 6 -0.000000258 -0.000000486 -0.000000470 26 6 0.000000152 0.000000481 0.000000210 27 6 0.000000127 0.000000635 0.000000221 28 6 0.000000250 0.000000841 0.000000303 29 6 0.000000313 0.000001001 0.000000344 30 6 0.000000236 0.000000903 0.000000402 31 6 0.000000217 0.000000620 0.000000344 32 1 0.000000068 -0.000000193 0.000000773 33 1 0.000000176 0.000000364 0.000000722 34 1 -0.000000019 -0.000000084 0.000000059 35 1 0.000000063 0.000000293 -0.000000028 36 1 -0.000000236 -0.000000578 -0.000000391 37 1 -0.000000287 -0.000000919 -0.000000388 38 1 -0.000000367 -0.000001232 -0.000000491 39 1 -0.000000214 -0.000000633 -0.000000534 40 1 -0.000000122 -0.000000311 -0.000000405 41 1 0.000000139 0.000000517 0.000000090 42 1 0.000000339 0.000001187 0.000000421 43 1 0.000000300 0.000000991 0.000000446 44 1 0.000000092 0.000000160 0.000000441 45 1 0.000000061 -0.000000130 0.000000225 46 1 0.000000018 0.000000362 -0.000000414 47 1 0.000000025 0.000000396 -0.000000487 48 1 0.000000111 0.000000616 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000048 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 21 48 DE= -2.46D-11 DEPred=-1.89D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00334 0.00410 0.00731 Eigenvalues --- 0.00925 0.00956 0.01268 0.01449 0.01645 Eigenvalues --- 0.01804 0.01898 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02150 0.02171 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02235 0.02240 Eigenvalues --- 0.02253 0.02263 0.02272 0.02293 0.02397 Eigenvalues --- 0.02436 0.02499 0.03156 0.04590 0.04733 Eigenvalues --- 0.04847 0.05017 0.05426 0.05540 0.05599 Eigenvalues --- 0.05728 0.05869 0.06141 0.06705 0.07273 Eigenvalues --- 0.07354 0.08497 0.08715 0.09775 0.12674 Eigenvalues --- 0.14966 0.15319 0.15764 0.15894 0.15944 Eigenvalues --- 0.15974 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16021 0.16066 0.16146 0.16856 0.18138 Eigenvalues --- 0.19065 0.19443 0.20797 0.21617 0.22111 Eigenvalues --- 0.22214 0.22883 0.23070 0.23448 0.23873 Eigenvalues --- 0.24138 0.24487 0.24777 0.24925 0.25025 Eigenvalues --- 0.25071 0.25241 0.25732 0.26090 0.26429 Eigenvalues --- 0.27300 0.27890 0.29468 0.29936 0.30733 Eigenvalues --- 0.32621 0.33442 0.34448 0.34487 0.34554 Eigenvalues --- 0.34641 0.34695 0.34808 0.34927 0.35337 Eigenvalues --- 0.35418 0.35456 0.35471 0.35498 0.35503 Eigenvalues --- 0.35672 0.35889 0.35975 0.36561 0.36829 Eigenvalues --- 0.39563 0.40718 0.41136 0.41915 0.42414 Eigenvalues --- 0.43017 0.43933 0.45503 0.45749 0.46763 Eigenvalues --- 0.46788 0.46915 0.47154 0.47595 0.47685 Eigenvalues --- 0.48083 0.48363 0.49560 0.51314 0.52214 Eigenvalues --- 0.52807 0.54211 0.54257 0.56511 0.59500 Eigenvalues --- 0.63008 0.68192 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.74786023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04601685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 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0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 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0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000028 0.000004 NO Predicted change in Energy=-1.807962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956979 7 7 0 2.706339 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484730 12.195780 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328930 5.935807 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108828 33 1 0 0.841444 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028041 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971924 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636593 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361430 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623485 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368707 9 N 9.343695 12.686288 13.152305 9.015060 10.156663 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592682 4.030839 5.232564 3.793907 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184337 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070203 9.945198 11.629839 6.963833 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608476 7.124725 25 C 4.977727 7.983198 8.967953 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674182 29 C 7.832238 3.615248 2.350053 4.943554 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927350 6.825343 4.780877 3.122297 33 H 6.780888 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114180 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745485 5.795159 7.449773 40 H 4.921008 7.362144 7.956820 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165235 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612493 7.850206 2.461056 5.390268 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381407 5.086049 2.591316 8.147588 24 C 6.350463 8.512131 4.248104 3.509707 7.323559 25 C 5.516689 7.707574 2.867415 4.831874 6.624749 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531704 12.827136 5.631178 29 C 6.183711 5.512577 7.205237 13.915919 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630563 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654920 4.888184 3.492787 7.460686 40 H 5.103470 7.185813 2.519623 5.646646 6.187471 41 H 4.193210 4.530802 4.925958 10.705737 4.579140 42 H 7.131761 6.238979 8.278719 14.917990 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083498 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947294 2.986555 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363276 8.961947 8.923801 8.915195 9.256443 20 C 7.376891 5.359680 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672714 7.624175 7.538422 7.927537 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906627 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600586 7.281826 6.932478 7.069981 7.209779 40 H 6.823152 5.136235 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501541 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875312 7.129673 33 H 5.723046 7.621165 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901162 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380945 5.136990 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184387 8.566094 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706963 10.517733 9.375582 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356766 8.081530 7.312732 6.805660 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919862 12.916821 12.744681 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434927 7.421301 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615751 6.440143 7.206155 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141671 8.176615 9.460145 10.594220 10.575111 40 H 5.886781 6.115938 7.455478 8.464818 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223459 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546222 5.224233 5.204019 37 H 9.140578 8.371167 9.278391 5.638623 6.814373 38 H 11.037118 9.115511 10.903087 7.026473 8.939477 39 H 9.435245 7.361170 9.473811 5.014762 8.079271 40 H 7.117526 6.436866 7.552850 2.747204 5.623712 41 H 3.368710 5.271353 4.201150 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105457 6.553392 4.570352 44 H 2.801735 5.152644 2.686788 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022912 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426664 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134065 11.538731 9.227537 44 H 6.028010 7.105942 9.058810 8.293858 6.098471 45 H 4.823543 5.523789 7.339831 6.663870 4.587479 46 H 5.805570 6.870565 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153674 48 H 6.700748 8.106606 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762476 4.400700 47 H 4.892258 6.873383 5.985402 4.909551 4.820880 48 H 3.550007 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899819142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2744 2609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000000174 -0.000000096 2 9 0.000000179 0.000000546 0.000000298 3 9 0.000000229 0.000000995 0.000000254 4 8 0.000000067 0.000000167 -0.000000245 5 7 -0.000000030 0.000000065 0.000000470 6 7 0.000000131 -0.000000113 0.000000801 7 7 -0.000000136 0.000000172 0.000000779 8 7 -0.000000092 -0.000000114 -0.000000314 9 7 -0.000000438 -0.000001262 -0.000000675 10 6 0.000000072 -0.000000307 0.000000592 11 6 0.000000249 0.000000286 0.000000754 12 6 0.000000267 0.000000013 0.000000246 13 6 0.000000223 0.000000374 0.000000209 14 6 0.000000138 0.000000068 -0.000000106 15 6 -0.000000009 0.000000405 -0.000000288 16 6 -0.000000138 -0.000000076 -0.000000258 17 6 -0.000000117 -0.000000325 -0.000000505 18 6 -0.000000179 -0.000000540 -0.000000008 19 6 -0.000000292 -0.000001178 -0.000000566 20 6 -0.000000202 -0.000000523 -0.000000461 21 6 -0.000000264 -0.000000830 -0.000000542 22 6 -0.000000219 -0.000001024 -0.000000544 23 6 -0.000000372 -0.000000920 -0.000000445 24 6 -0.000000375 -0.000000654 -0.000000585 25 6 -0.000000149 -0.000000550 -0.000000366 26 6 0.000000219 0.000000508 0.000000124 27 6 0.000000240 0.000000569 0.000000174 28 6 0.000000207 0.000000875 0.000000179 29 6 0.000000361 0.000001004 0.000000366 30 6 0.000000256 0.000000869 0.000000458 31 6 0.000000045 0.000000726 0.000000139 32 1 0.000000060 -0.000000199 0.000000791 33 1 0.000000224 0.000000357 0.000000829 34 1 -0.000000077 -0.000000061 0.000000181 35 1 0.000000105 0.000000380 -0.000000038 36 1 -0.000000172 -0.000000604 -0.000000379 37 1 -0.000000272 -0.000000873 -0.000000368 38 1 -0.000000357 -0.000001208 -0.000000490 39 1 -0.000000216 -0.000000666 -0.000000505 40 1 -0.000000131 -0.000000359 -0.000000420 41 1 0.000000105 0.000000550 0.000000136 42 1 0.000000358 0.000001177 0.000000445 43 1 0.000000294 0.000000984 0.000000462 44 1 0.000000093 0.000000144 0.000000399 45 1 -0.000000044 -0.000000055 0.000000330 46 1 0.000000061 0.000000391 -0.000000411 47 1 0.000000039 0.000000386 -0.000000505 48 1 0.000000118 0.000000608 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000463 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 0.000000053 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 21 49 DE= -1.55D-11 DEPred=-1.81D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00321 0.00404 0.00736 Eigenvalues --- 0.00923 0.00958 0.01272 0.01438 0.01644 Eigenvalues --- 0.01804 0.01898 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02174 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02235 0.02240 Eigenvalues --- 0.02253 0.02263 0.02272 0.02295 0.02400 Eigenvalues --- 0.02435 0.02500 0.03158 0.04604 0.04733 Eigenvalues --- 0.04853 0.05011 0.05441 0.05549 0.05600 Eigenvalues --- 0.05664 0.05914 0.06168 0.06708 0.07264 Eigenvalues --- 0.07414 0.08490 0.08735 0.09782 0.12673 Eigenvalues --- 0.14993 0.15309 0.15841 0.15892 0.15944 Eigenvalues --- 0.15973 0.16000 0.16003 0.16008 0.16009 Eigenvalues --- 0.16021 0.16067 0.16149 0.16848 0.18217 Eigenvalues --- 0.19061 0.19460 0.20773 0.21689 0.22113 Eigenvalues --- 0.22266 0.22904 0.23061 0.23447 0.23863 Eigenvalues --- 0.24133 0.24489 0.24776 0.24929 0.25024 Eigenvalues --- 0.25074 0.25231 0.25731 0.26111 0.26403 Eigenvalues --- 0.27293 0.27898 0.29471 0.29967 0.30727 Eigenvalues --- 0.32659 0.33454 0.34449 0.34492 0.34553 Eigenvalues --- 0.34647 0.34694 0.34805 0.34912 0.35339 Eigenvalues --- 0.35418 0.35456 0.35468 0.35497 0.35503 Eigenvalues --- 0.35672 0.35892 0.35977 0.36564 0.36900 Eigenvalues --- 0.39556 0.40745 0.41218 0.41944 0.42412 Eigenvalues --- 0.43000 0.43972 0.45503 0.45766 0.46748 Eigenvalues --- 0.46814 0.46914 0.47239 0.47604 0.47684 Eigenvalues --- 0.48083 0.48372 0.49468 0.51411 0.52265 Eigenvalues --- 0.52694 0.54182 0.54302 0.56540 0.59520 Eigenvalues --- 0.63006 0.68254 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.60284420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06790511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03480 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04758 0.00000 0.00000 0.00001 0.00001 3.04759 D34 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14695 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 -0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 -0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00001 -0.00001 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 -0.00000 0.00000 -0.00001 -0.00001 1.34189 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87532 -0.00000 0.00000 -0.00002 -0.00002 2.87530 D74 -0.26786 -0.00000 0.00000 -0.00002 -0.00002 -0.26789 D75 -0.28250 -0.00000 0.00000 -0.00002 -0.00002 -0.28252 D76 2.85750 -0.00000 0.00000 -0.00002 -0.00002 2.85748 D77 3.12958 -0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 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-0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000019 0.000004 NO Predicted change in Energy=-9.170152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691587 2 9 0 -2.003626 10.810986 2.800688 3 9 0 2.378692 9.373295 -0.043536 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198616 5.093701 6 7 0 2.112955 10.926791 5.956966 7 7 0 2.706315 12.604640 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762713 4.214033 11.975186 10 6 0 3.041594 11.794659 5.598152 11 6 0 1.484706 12.195797 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360901 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183344 7.278054 8.048582 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979414 4.694986 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114468 6.364952 10.059892 22 6 0 0.815827 5.791429 10.910034 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268804 5.362915 9.014385 25 6 0 1.328915 5.935775 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993758 11.848201 6.108803 33 1 0 0.841408 12.589009 3.495943 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733394 7.070423 8.955205 37 1 0 -1.028016 6.773332 10.479557 38 1 0 0.624585 5.739862 11.976440 39 1 0 3.197503 4.971864 8.612779 40 1 0 1.520081 5.989949 7.106784 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447560 10.832061 -0.976953 43 1 0 -1.582526 11.482807 0.372539 44 1 0 -0.939807 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477078 6.499356 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361421 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437623 3.888978 5.596777 2.839473 0.000000 6 N 5.918183 5.188616 6.204030 3.084469 1.348401 7 N 7.623475 5.338838 5.635644 4.481777 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152307 9.015059 10.156672 10 C 7.200602 5.852151 6.175038 4.054934 2.080286 11 C 6.592667 4.030832 5.232576 3.793924 1.345090 12 C 4.083415 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048276 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156946 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719644 10.832600 6.077247 7.038116 22 C 6.070203 9.945188 11.629833 6.963825 7.947073 23 C 6.760149 10.211669 11.211527 6.766887 7.989240 24 C 6.292575 9.302966 9.906622 5.608484 7.124752 25 C 4.977725 7.983205 8.967964 4.470134 6.101140 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597729 1.353304 4.065543 3.683143 3.682948 32 H 7.984182 6.927342 6.825312 4.780876 3.122297 33 H 6.780867 3.426217 5.023143 4.279774 2.135418 34 H 4.107566 4.777167 5.736215 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837483 37 H 4.420317 8.730378 11.362260 6.580454 7.292211 38 H 6.767612 10.808248 12.679059 7.986219 8.798242 39 H 7.118222 9.743074 9.745503 5.795176 7.449816 40 H 4.921006 7.362159 7.956841 3.617960 5.598937 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444104 44 H 4.150875 2.310001 6.141867 3.358601 2.072824 45 H 3.490234 3.837739 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473416 2.616816 5.170677 47 H 3.463875 4.388757 6.571204 3.937271 5.953896 48 H 4.608626 3.471176 4.877811 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418965 0.000000 9 N 9.165249 11.246005 7.628085 0.000000 10 C 1.320725 1.357187 5.721060 9.932395 0.000000 11 C 2.201814 1.320710 5.656398 11.324942 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169731 10.357144 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012181 8.027272 2.305312 7.756419 7.328322 18 C 5.224959 7.352871 1.377458 6.859067 6.529222 19 C 8.230976 10.370675 6.482976 1.162281 9.083455 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527311 8.781607 3.730561 4.829838 7.703867 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175283 9.381426 5.086048 2.591316 8.147609 24 C 6.350497 8.512176 4.248105 3.509706 7.323605 25 C 5.516724 7.707617 2.867417 4.831874 6.624792 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405101 4.470040 5.182395 11.512817 4.780386 28 C 5.492083 5.049190 6.531706 12.827137 5.631159 29 C 6.183693 5.512568 7.205238 13.915920 6.307436 30 C 5.923177 5.425254 6.685441 13.785935 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339084 9.630595 1.081780 33 H 3.230547 2.148194 6.152338 12.270770 3.145010 34 H 3.233824 5.008848 1.918666 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880996 8.917268 3.349076 7.712241 8.181607 37 H 6.897155 9.108572 4.071663 5.633649 8.099603 38 H 8.084154 10.316576 5.833853 3.489413 9.120584 39 H 6.609897 8.654988 4.888187 3.492786 7.460752 40 H 5.103527 7.185881 2.519628 5.646646 6.187538 41 H 4.193190 4.530808 4.925960 10.705737 4.579126 42 H 7.131742 6.238969 8.278720 14.917991 7.133556 43 H 6.719491 6.099573 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947300 2.986552 9.629677 6.653496 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079512 6.931707 4.176624 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363291 8.961945 8.923800 8.915193 9.256439 20 C 7.376895 5.359675 5.278813 4.930375 5.474304 21 C 8.370714 6.405216 6.525330 6.142851 6.763748 22 C 9.248880 7.484371 7.591475 7.340464 7.878835 23 C 9.245333 7.672712 7.624174 7.538420 7.927533 24 C 8.354878 6.826165 6.591803 6.594008 6.867149 25 C 7.378080 5.627201 5.336131 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372495 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124333 5.740305 5.872064 4.948582 5.669585 37 H 8.617694 6.560477 6.818299 6.309479 7.041300 38 H 10.089335 8.347517 8.554446 8.272134 8.857642 39 H 8.600641 7.281849 6.932492 7.069983 7.209767 40 H 6.823210 5.136266 4.616793 4.606912 4.785973 41 H 3.998286 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058081 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543143 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485192 7.761881 32 H 6.755064 7.924997 7.037816 8.875342 7.129691 33 H 5.723044 7.621148 7.213003 11.279484 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772832 8.661210 13.620062 9.866842 44 H 3.380938 5.136974 5.004842 9.877477 6.125020 45 H 2.551097 3.918043 3.530342 8.123073 4.475486 46 H 2.764024 4.794097 4.184389 8.566089 5.079597 47 H 2.689798 4.480957 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919017 6.708081 27 C 8.699063 9.606958 9.361171 8.138789 7.053648 28 C 10.081867 10.990138 10.720331 9.476314 8.415474 29 C 10.842400 11.850330 11.706963 10.517742 9.375591 30 C 10.324181 11.431936 11.451326 10.356734 9.125760 31 C 8.970231 10.101686 10.182171 9.139730 7.877113 32 H 7.909150 8.356767 8.081556 7.312784 6.805708 33 H 9.096044 10.058652 10.111664 9.203645 8.147075 34 H 5.108787 6.001954 5.846325 4.728040 3.535711 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393289 6.409455 42 H 11.919853 12.916813 12.744681 11.534961 10.414689 43 H 11.054070 12.214037 12.316563 11.267978 10.004393 44 H 7.091748 8.249158 8.559219 7.780420 6.544216 45 H 5.418951 6.518999 6.815084 6.093768 4.902958 46 H 6.434931 7.421302 7.300126 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120457 5.809586 48 H 7.826724 8.928720 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206130 7.217654 33 H 3.136285 3.644307 4.053005 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336886 9.143951 10.513537 11.160259 10.517635 38 H 10.053583 10.631706 12.017013 12.847751 12.383268 39 H 8.141686 8.176632 9.460162 10.594236 10.575126 40 H 5.886800 6.115959 7.455498 8.464837 8.307022 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734629 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663115 3.187378 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948893 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728330 8.546200 5.224231 5.204020 37 H 9.140560 8.371141 9.278346 5.638607 6.814367 38 H 11.037105 9.115498 10.903057 7.026461 8.939473 39 H 9.435259 7.361245 9.473863 5.014777 8.079275 40 H 7.117543 6.436937 7.552904 2.747229 5.623716 41 H 3.368710 5.271332 4.201181 3.168953 4.519356 42 H 3.389585 7.988492 4.821699 6.929528 6.058659 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396644 6.232339 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329138 5.426687 42 H 11.086756 12.243457 13.919491 11.570093 9.483837 43 H 9.718837 11.164160 13.134051 11.538744 9.227553 44 H 6.027994 7.105904 9.058783 8.293879 6.098496 45 H 4.823530 5.523752 7.339804 6.663892 4.587510 46 H 5.805577 6.870572 8.446511 6.371673 4.036134 47 H 5.371659 6.958675 8.857629 7.539990 5.153649 48 H 6.700754 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762472 4.400699 47 H 4.892262 6.873387 5.985405 4.909548 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898944441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3136 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1109 585. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000162 -0.000000262 2 9 0.000000163 0.000000554 0.000000321 3 9 0.000000274 0.000000958 0.000000244 4 8 0.000000063 0.000000187 0.000000019 5 7 0.000000064 -0.000000057 0.000000584 6 7 -0.000000005 -0.000000042 0.000000453 7 7 0.000000326 0.000000056 0.000000949 8 7 -0.000000060 -0.000000158 -0.000000296 9 7 -0.000000426 -0.000001268 -0.000000668 10 6 0.000000077 -0.000000017 0.000000704 11 6 0.000000115 0.000000163 0.000000751 12 6 0.000000028 0.000000092 0.000000341 13 6 0.000000009 0.000000235 0.000000049 14 6 0.000000022 0.000000254 -0.000000127 15 6 0.000000075 0.000000430 -0.000000334 16 6 0.000000005 -0.000000011 -0.000000138 17 6 -0.000000215 -0.000000434 -0.000000289 18 6 -0.000000143 -0.000000338 -0.000000435 19 6 -0.000000289 -0.000001172 -0.000000519 20 6 -0.000000181 -0.000000622 -0.000000361 21 6 -0.000000272 -0.000000838 -0.000000372 22 6 -0.000000374 -0.000001014 -0.000000474 23 6 -0.000000284 -0.000000957 -0.000000548 24 6 -0.000000180 -0.000000707 -0.000000481 25 6 -0.000000208 -0.000000502 -0.000000479 26 6 0.000000135 0.000000503 0.000000219 27 6 0.000000151 0.000000636 0.000000188 28 6 0.000000242 0.000000862 0.000000289 29 6 0.000000287 0.000000992 0.000000369 30 6 0.000000270 0.000000892 0.000000368 31 6 0.000000243 0.000000629 0.000000332 32 1 0.000000024 -0.000000211 0.000000759 33 1 0.000000144 0.000000366 0.000000709 34 1 0.000000002 -0.000000013 -0.000000064 35 1 0.000000062 0.000000289 -0.000000028 36 1 -0.000000198 -0.000000564 -0.000000421 37 1 -0.000000266 -0.000000912 -0.000000393 38 1 -0.000000362 -0.000001222 -0.000000498 39 1 -0.000000221 -0.000000640 -0.000000533 40 1 -0.000000130 -0.000000314 -0.000000420 41 1 0.000000152 0.000000511 0.000000096 42 1 0.000000340 0.000001186 0.000000429 43 1 0.000000301 0.000000989 0.000000456 44 1 0.000000084 0.000000162 0.000000422 45 1 0.000000035 -0.000000132 0.000000254 46 1 0.000000026 0.000000349 -0.000000410 47 1 0.000000030 0.000000403 -0.000000483 48 1 0.000000109 0.000000609 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 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 21 50 DE= 1.41D-11 DEPred=-9.17D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00323 0.00404 0.00728 Eigenvalues --- 0.00917 0.00955 0.01276 0.01447 0.01646 Eigenvalues --- 0.01804 0.01898 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02150 0.02172 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02235 0.02240 Eigenvalues --- 0.02254 0.02263 0.02273 0.02294 0.02396 Eigenvalues --- 0.02436 0.02500 0.03157 0.04595 0.04736 Eigenvalues --- 0.04844 0.05014 0.05428 0.05541 0.05600 Eigenvalues --- 0.05725 0.05876 0.06141 0.06708 0.07283 Eigenvalues --- 0.07371 0.08495 0.08737 0.09782 0.12675 Eigenvalues --- 0.14964 0.15317 0.15806 0.15893 0.15944 Eigenvalues --- 0.15974 0.16000 0.16003 0.16008 0.16009 Eigenvalues --- 0.16021 0.16068 0.16148 0.16861 0.18143 Eigenvalues --- 0.19079 0.19471 0.20836 0.21631 0.22112 Eigenvalues --- 0.22229 0.22885 0.23073 0.23450 0.23870 Eigenvalues --- 0.24135 0.24500 0.24782 0.24926 0.25027 Eigenvalues --- 0.25076 0.25243 0.25733 0.26111 0.26420 Eigenvalues --- 0.27311 0.27908 0.29475 0.29961 0.30732 Eigenvalues --- 0.32654 0.33448 0.34450 0.34491 0.34554 Eigenvalues --- 0.34650 0.34694 0.34808 0.34912 0.35338 Eigenvalues --- 0.35418 0.35456 0.35468 0.35497 0.35503 Eigenvalues --- 0.35673 0.35892 0.35977 0.36559 0.36847 Eigenvalues --- 0.39533 0.40779 0.41202 0.41940 0.42415 Eigenvalues --- 0.43008 0.43955 0.45504 0.45756 0.46750 Eigenvalues --- 0.46807 0.46915 0.47177 0.47600 0.47684 Eigenvalues --- 0.48085 0.48386 0.49486 0.51366 0.52239 Eigenvalues --- 0.52749 0.54210 0.54264 0.56525 0.59519 Eigenvalues --- 0.63000 0.68198 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.04920149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04703176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.339243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373282 -0.043541 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706339 12.604617 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975187 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484730 12.195779 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364923 10.059888 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015231 5.285476 10.389868 24 6 0 2.268822 5.362952 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108827 33 1 0 0.841444 12.588985 3.495921 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773277 10.479551 38 1 0 0.624563 5.739812 11.976433 39 1 0 3.197533 4.971927 8.612786 40 1 0 1.520107 5.990006 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447553 10.832053 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437633 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204052 3.084474 1.348401 7 N 7.623486 5.338848 5.635644 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152304 9.015059 10.156662 10 C 7.200606 5.852158 6.175058 4.054931 2.080287 11 C 6.592682 4.030840 5.232564 3.793907 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251692 7.980686 9.156936 20 C 3.980199 7.628679 9.475719 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070203 9.945198 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906610 5.608474 7.124723 25 C 4.977727 7.983197 8.967953 4.470122 6.101110 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825341 4.780876 3.122297 33 H 6.780888 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730398 11.362274 6.580471 7.292248 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745484 5.795158 7.449770 40 H 4.921008 7.362143 7.956819 3.617934 5.598885 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358197 2.554325 4.507151 5.763673 5.444109 44 H 4.150893 2.309999 6.141866 3.358601 2.072825 45 H 3.490245 3.837736 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473411 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471174 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165233 11.245978 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324924 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230961 10.370650 6.482977 1.162281 9.083430 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381405 5.086048 2.591316 8.147587 24 C 6.350461 8.512129 4.248104 3.509707 7.323557 25 C 5.516687 7.707572 2.867415 4.831874 6.624746 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512816 4.780400 28 C 5.492102 5.049193 6.531704 12.827135 5.631177 29 C 6.183711 5.512576 7.205237 13.915918 6.307455 30 C 5.923191 5.425264 6.685441 13.785934 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630561 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008833 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917278 3.349076 7.712243 8.181608 37 H 6.897185 9.108611 4.071668 5.633648 8.099635 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609844 8.654917 4.888184 3.492787 7.460682 40 H 5.103467 7.185810 2.519623 5.646646 6.187469 41 H 4.193209 4.530801 4.925958 10.705736 4.579139 42 H 7.131761 6.238979 8.278719 14.917989 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591484 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927537 24 C 8.354841 6.826151 6.591795 6.594007 6.867157 25 C 7.378044 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818319 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600583 7.281824 6.932476 7.069981 7.209779 40 H 6.823149 5.136233 4.616772 4.606908 4.785986 41 H 3.998271 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288323 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547985 12.907239 9.543143 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037804 8.875311 7.129673 33 H 5.723046 7.621165 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136990 5.004852 9.877479 6.125028 45 H 2.551098 3.918054 3.530348 8.123074 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361169 8.138779 7.053637 28 C 10.081875 10.990145 10.720329 9.476303 8.415463 29 C 10.842408 11.850337 11.706962 10.517732 9.375581 30 C 10.324191 11.431944 11.451326 10.356725 9.125751 31 C 8.970241 10.101695 10.182171 9.139722 7.877104 32 H 7.909155 8.356766 8.081528 7.312729 6.805657 33 H 9.096066 10.058668 10.111653 9.203611 8.147042 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916820 12.744680 11.534951 10.414679 43 H 11.054080 12.214046 12.316563 11.267970 10.004385 44 H 7.091771 8.249177 8.559223 7.780409 6.544205 45 H 5.418973 6.519017 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440142 7.206155 7.217673 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141669 8.176614 9.460144 10.594219 10.575110 40 H 5.886779 6.115936 7.455477 8.464817 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925206 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546222 5.224233 5.204019 37 H 9.140578 8.371168 9.278391 5.638622 6.814374 38 H 11.037118 9.115512 10.903087 7.026473 8.939477 39 H 9.435244 7.361167 9.473808 5.014761 8.079271 40 H 7.117525 6.436863 7.552848 2.747202 5.623711 41 H 3.368710 5.271351 4.201150 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329119 5.426662 42 H 11.086757 12.243473 13.919503 11.570076 9.483818 43 H 9.718842 11.164178 13.134065 11.538729 9.227536 44 H 6.028011 7.105942 9.058810 8.293857 6.098470 45 H 4.823543 5.523790 7.339831 6.663868 4.587477 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371648 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762475 4.400700 47 H 4.892258 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899911728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000169 -0.000000116 2 9 0.000000166 0.000000548 0.000000313 3 9 0.000000234 0.000000991 0.000000263 4 8 0.000000061 0.000000153 -0.000000156 5 7 -0.000000029 0.000000051 0.000000472 6 7 0.000000122 -0.000000177 0.000000764 7 7 -0.000000080 0.000000095 0.000000872 8 7 -0.000000018 -0.000000166 -0.000000272 9 7 -0.000000445 -0.000001257 -0.000000681 10 6 0.000000093 -0.000000158 0.000000540 11 6 0.000000253 0.000000322 0.000000722 12 6 0.000000204 0.000000041 0.000000267 13 6 0.000000183 0.000000304 0.000000192 14 6 0.000000123 0.000000123 -0.000000113 15 6 -0.000000006 0.000000407 -0.000000304 16 6 -0.000000168 -0.000000041 -0.000000270 17 6 -0.000000108 -0.000000347 -0.000000488 18 6 -0.000000210 -0.000000508 -0.000000035 19 6 -0.000000117 -0.000001285 -0.000000400 20 6 -0.000000196 -0.000000541 -0.000000435 21 6 -0.000000283 -0.000000809 -0.000000579 22 6 -0.000000401 -0.000000947 -0.000000467 23 6 -0.000000406 -0.000000899 -0.000000516 24 6 -0.000000310 -0.000000663 -0.000000733 25 6 -0.000000220 -0.000000513 -0.000000394 26 6 0.000000187 0.000000519 0.000000150 27 6 0.000000240 0.000000582 0.000000158 28 6 0.000000217 0.000000881 0.000000186 29 6 0.000000336 0.000001000 0.000000385 30 6 0.000000277 0.000000869 0.000000422 31 6 0.000000090 0.000000706 0.000000166 32 1 0.000000047 -0.000000219 0.000000792 33 1 0.000000203 0.000000354 0.000000822 34 1 -0.000000060 -0.000000026 0.000000087 35 1 0.000000095 0.000000364 -0.000000038 36 1 -0.000000164 -0.000000584 -0.000000404 37 1 -0.000000245 -0.000000876 -0.000000367 38 1 -0.000000337 -0.000001205 -0.000000457 39 1 -0.000000193 -0.000000695 -0.000000507 40 1 -0.000000130 -0.000000372 -0.000000407 41 1 0.000000117 0.000000540 0.000000133 42 1 0.000000354 0.000001179 0.000000445 43 1 0.000000294 0.000000983 0.000000465 44 1 0.000000091 0.000000143 0.000000401 45 1 -0.000000035 -0.000000075 0.000000327 46 1 0.000000062 0.000000377 -0.000000407 47 1 0.000000043 0.000000395 -0.000000500 48 1 0.000000117 0.000000607 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000462 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 0.000000055 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 21 51 DE= 2.27D-11 DEPred=-8.34D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00410 0.00742 Eigenvalues --- 0.00921 0.00960 0.01275 0.01439 0.01644 Eigenvalues --- 0.01804 0.01899 0.02043 0.02078 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02203 0.02210 0.02220 0.02235 0.02240 Eigenvalues --- 0.02255 0.02263 0.02272 0.02295 0.02402 Eigenvalues --- 0.02435 0.02499 0.03158 0.04603 0.04732 Eigenvalues --- 0.04861 0.05011 0.05439 0.05550 0.05599 Eigenvalues --- 0.05634 0.05934 0.06184 0.06710 0.07255 Eigenvalues --- 0.07415 0.08491 0.08723 0.09781 0.12670 Eigenvalues --- 0.14963 0.15305 0.15855 0.15888 0.15944 Eigenvalues --- 0.15974 0.16000 0.16004 0.16008 0.16011 Eigenvalues --- 0.16021 0.16071 0.16148 0.16858 0.18245 Eigenvalues --- 0.19049 0.19459 0.20708 0.21686 0.22110 Eigenvalues --- 0.22271 0.22883 0.23060 0.23452 0.23859 Eigenvalues --- 0.24126 0.24501 0.24777 0.24923 0.25026 Eigenvalues --- 0.25081 0.25231 0.25729 0.26135 0.26393 Eigenvalues --- 0.27291 0.27922 0.29474 0.29969 0.30723 Eigenvalues --- 0.32674 0.33463 0.34449 0.34495 0.34552 Eigenvalues --- 0.34652 0.34697 0.34805 0.34887 0.35338 Eigenvalues --- 0.35418 0.35456 0.35474 0.35496 0.35504 Eigenvalues --- 0.35673 0.35896 0.35980 0.36544 0.36887 Eigenvalues --- 0.39544 0.40792 0.41302 0.42077 0.42413 Eigenvalues --- 0.42989 0.44065 0.45499 0.45657 0.46736 Eigenvalues --- 0.46848 0.46918 0.47215 0.47595 0.47677 Eigenvalues --- 0.48085 0.48399 0.49414 0.51399 0.52241 Eigenvalues --- 0.52677 0.54180 0.54293 0.56548 0.59494 Eigenvalues --- 0.62896 0.68238 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.98756579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04881237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 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1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.686495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974939 6.691586 2 9 0 -2.003626 10.810984 2.800688 3 9 0 2.378696 9.373300 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926790 5.956960 7 7 0 2.706306 12.604649 4.562066 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762711 4.214029 11.975187 10 6 0 3.041591 11.794664 5.598148 11 6 0 1.484697 12.195803 4.270876 12 6 0 -0.111032 10.433425 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339797 4.376189 15 6 0 -1.360898 7.115034 3.454434 16 6 0 -1.473500 7.892409 5.806008 17 6 0 -2.183343 7.278056 8.048582 18 6 0 -0.863623 7.033493 7.768709 19 6 0 2.979412 4.694983 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114462 6.364963 10.059894 22 6 0 0.815832 5.791440 10.910036 23 6 0 2.015225 5.285466 10.389869 24 6 0 2.268798 5.362900 9.014384 25 6 0 1.328909 5.935761 8.172654 26 6 0 0.064174 9.648491 2.730734 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848205 6.108795 33 1 0 0.841395 12.589017 3.495951 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971951 4.139190 36 1 0 -2.733392 7.070427 8.955206 37 1 0 -1.028005 6.773354 10.479559 38 1 0 0.624595 5.739882 11.976443 39 1 0 3.197492 4.971839 8.612777 40 1 0 1.520071 5.989927 7.106781 41 1 0 1.956584 8.684928 2.416849 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 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6.328845 9.522846 4.978924 5.913608 18 C 2.540977 6.344311 8.776017 4.075627 5.330349 19 C 8.184337 11.569830 12.251696 7.980688 9.156950 20 C 3.980199 7.628676 9.475722 4.753257 6.040097 21 C 4.696307 8.719639 10.832598 6.077244 7.038109 22 C 6.070203 9.945185 11.629831 6.963822 7.947068 23 C 6.760149 10.211669 11.211529 6.766888 7.989243 24 C 6.292574 9.302969 9.906627 5.608489 7.124763 25 C 4.977725 7.983208 8.967969 4.470140 6.101151 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674176 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917963 2.342494 3.607040 4.794257 4.712970 31 C 5.597728 1.353304 4.065543 3.683143 3.682945 32 H 7.984182 6.927338 6.825301 4.780876 3.122297 33 H 6.780860 3.426214 5.023155 4.279782 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238952 10.602546 6.042802 6.837479 37 H 4.420318 8.730370 11.362254 6.580448 7.292196 38 H 6.767613 10.808243 12.679055 7.986215 8.798232 39 H 7.118221 9.743080 9.745511 5.795184 7.449834 40 H 4.921005 7.362165 7.956850 3.617972 5.598957 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118051 43 H 7.358190 2.554325 4.507151 5.763673 5.444101 44 H 4.150868 2.310001 6.141867 3.358601 2.072824 45 H 3.490231 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473419 2.616816 5.170678 47 H 3.463878 4.388758 6.571206 3.937270 5.953896 48 H 4.608628 3.471177 4.877812 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429352 6.418969 0.000000 9 N 9.165255 11.246015 7.628085 0.000000 10 C 1.320725 1.357187 5.721064 9.932405 0.000000 11 C 2.201814 1.320710 5.656401 11.324949 2.084822 12 C 2.429452 3.599285 3.369590 10.038920 3.468086 13 C 3.296245 4.405671 2.967811 10.007297 4.286084 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357144 6.773209 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012182 8.027269 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230982 10.370684 6.482977 1.162281 9.083464 20 C 5.612505 7.850220 2.461056 5.390268 6.832299 21 C 6.527306 8.781601 3.730560 4.829838 7.703863 22 C 7.251711 9.502128 4.874918 3.508114 8.319186 23 C 7.175288 9.381434 5.086048 2.591316 8.147617 24 C 6.350511 8.512195 4.248106 3.509707 7.323623 25 C 5.516738 7.707635 2.867418 4.831874 6.624810 26 C 4.029899 4.367322 4.424534 11.343388 4.657588 27 C 4.405094 4.470041 5.182395 11.512819 4.780381 28 C 5.492075 5.049190 6.531707 12.827139 5.631152 29 C 6.183686 5.512566 7.205239 13.915921 6.307429 30 C 5.923172 5.425250 6.685441 13.785936 6.214353 31 C 4.914937 4.873019 5.359981 12.565628 5.439384 32 H 2.099875 2.149909 6.339088 9.630607 1.081780 33 H 3.230547 2.148194 6.152341 12.270776 3.145010 34 H 3.233824 5.008853 1.918667 8.161367 4.367775 35 H 5.082276 6.128903 3.320838 10.942390 6.139608 36 H 6.880996 8.917264 3.349076 7.712240 8.181607 37 H 6.897143 9.108557 4.071661 5.633650 8.099589 38 H 8.084146 10.316566 5.833852 3.489413 9.120576 39 H 6.609918 8.655016 4.888188 3.492786 7.460779 40 H 5.103550 7.185908 2.519629 5.646647 6.187566 41 H 4.193183 4.530811 4.925961 10.705739 4.579122 42 H 7.131735 6.238966 8.278720 14.917992 7.133548 43 H 6.719486 6.099568 7.445999 14.697895 6.984747 44 H 3.257116 3.959032 4.083492 10.970528 4.115810 45 H 2.513539 4.184655 2.758889 9.213842 3.743959 46 H 5.629792 6.947304 2.986551 9.629676 6.653496 47 H 6.630695 7.912302 3.468100 10.536593 7.734314 48 H 6.079509 6.931708 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204847 4.782257 4.812763 3.912265 4.670031 18 C 6.663249 4.379507 4.265999 3.667915 4.343604 19 C 10.363297 8.961946 8.923800 8.915194 9.256438 20 C 7.376897 5.359673 5.278813 4.930375 5.474304 21 C 8.370707 6.405208 6.525325 6.142850 6.763749 22 C 9.248875 7.484364 7.591472 7.340463 7.878836 23 C 9.245338 7.672712 7.624174 7.538420 7.927533 24 C 8.354893 6.826171 6.591807 6.594009 6.867146 25 C 7.378094 5.627208 5.336135 5.232290 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712769 3.581058 2.532266 3.619931 3.662263 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848246 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123347 3.615405 32 H 3.129562 4.454551 5.212137 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372500 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124328 5.740300 5.872063 4.948582 5.669587 37 H 8.617678 6.560463 6.818292 6.309477 7.041303 38 H 10.089324 8.347507 8.554441 8.272133 8.857644 39 H 8.600664 7.281860 6.932499 7.069985 7.209764 40 H 6.823233 5.136279 4.616802 4.606914 4.785968 41 H 3.998292 3.821011 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697480 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941876 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860773 6.240978 5.751540 10.288325 6.759536 27 C 4.869351 7.232394 6.549338 10.522923 7.366382 28 C 6.123721 8.524806 7.901938 11.858105 8.746120 29 C 6.573578 8.983547 8.547984 12.907241 9.543144 30 C 5.868355 8.212470 7.959487 12.726235 9.090406 31 C 4.526731 6.850618 6.606916 11.485193 7.761881 32 H 6.755066 7.924999 7.037820 8.875354 7.129697 33 H 5.723044 7.621142 7.213002 11.279490 8.074446 34 H 2.433736 4.182067 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646854 2.672975 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772831 8.661209 13.620063 9.866841 44 H 3.380935 5.136968 5.004838 9.877476 6.125017 45 H 2.551096 3.918039 3.530339 8.123072 4.475483 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480960 4.392637 9.427235 5.577713 48 H 3.434260 5.704089 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028008 7.919021 6.708085 27 C 8.699060 9.606955 9.361172 8.138794 7.053653 28 C 10.081864 10.990136 10.720332 9.476318 8.415479 29 C 10.842396 11.850327 11.706964 10.517746 9.375596 30 C 10.324178 11.431933 11.451326 10.356738 9.125764 31 C 8.970227 10.101683 10.182172 9.139734 7.877117 32 H 7.909146 8.356766 8.081567 7.312804 6.805728 33 H 9.096035 10.058646 10.111668 9.203659 8.147088 34 H 5.108784 6.001952 5.846326 4.728044 3.535716 35 H 6.800742 8.070117 8.398167 7.541143 6.166374 36 H 2.928619 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667688 7.393294 6.409461 42 H 11.919850 12.916811 12.744682 11.534965 10.414694 43 H 11.054066 12.214034 12.316563 11.267982 10.004397 44 H 7.091738 8.249150 8.559217 7.780424 6.544221 45 H 5.418941 6.518991 6.815083 6.093774 4.902964 46 H 6.434932 7.421303 7.300125 6.144264 4.914781 47 H 6.773300 7.928661 8.083764 7.120454 5.809582 48 H 7.826725 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217647 33 H 3.136291 3.644318 4.053016 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023718 9.207845 37 H 8.336879 9.143944 10.513531 11.160252 10.517627 38 H 10.053578 10.631702 12.017009 12.847746 12.383263 39 H 8.141693 8.176641 9.460170 10.594243 10.575133 40 H 5.886809 6.115968 7.455507 8.464845 8.307030 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133839 5.429307 46 H 3.321234 3.652127 4.734632 5.440588 5.223462 47 H 4.004872 4.723969 5.637178 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234874 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999041 4.948899 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848133 8.728331 8.546192 5.224231 5.204020 37 H 9.140552 8.371129 9.278328 5.638601 6.814365 38 H 11.037100 9.115490 10.903045 7.026458 8.939471 39 H 9.435266 7.361275 9.473885 5.014784 8.079277 40 H 7.117550 6.436966 7.552926 2.747240 5.623718 41 H 3.368710 5.271325 4.201193 3.168953 4.519356 42 H 3.389584 7.988482 4.821706 6.929528 6.058658 43 H 2.135534 8.008313 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551827 3.022916 46 H 4.247165 7.396644 6.232346 2.647488 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514064 48 H 3.065150 7.872420 5.721183 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807337 10.091250 7.329147 5.426697 42 H 11.086756 12.243450 13.919486 11.570101 9.483845 43 H 9.718836 11.164152 13.134046 11.538751 9.227560 44 H 6.027987 7.105889 9.058772 8.293888 6.098507 45 H 4.823526 5.523737 7.339794 6.663902 4.587522 46 H 5.805579 6.870575 8.446513 6.371668 4.036127 47 H 5.371662 6.958681 8.857634 7.539984 5.153641 48 H 6.700756 8.106612 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491017 6.396258 6.058950 4.762471 4.400699 47 H 4.892263 6.873389 5.985406 4.909547 4.820882 48 H 3.550011 5.132249 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898239242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3586 3399. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000142 -0.000000289 2 9 0.000000192 0.000000543 0.000000307 3 9 0.000000277 0.000000959 0.000000230 4 8 0.000000070 0.000000233 -0.000000059 5 7 0.000000199 -0.000000046 0.000000601 6 7 -0.000000115 0.000000038 0.000000460 7 7 0.000000332 0.000000138 0.000000869 8 7 -0.000000132 -0.000000130 -0.000000284 9 7 -0.000000440 -0.000001264 -0.000000679 10 6 0.000000073 -0.000000157 0.000000752 11 6 0.000000006 0.000000102 0.000000771 12 6 0.000000051 0.000000117 0.000000334 13 6 0.000000010 0.000000277 0.000000009 14 6 0.000000036 0.000000197 -0.000000138 15 6 0.000000085 0.000000437 -0.000000326 16 6 0.000000005 -0.000000036 -0.000000065 17 6 -0.000000196 -0.000000447 -0.000000266 18 6 -0.000000049 -0.000000330 -0.000000523 19 6 -0.000000353 -0.000001125 -0.000000575 20 6 -0.000000165 -0.000000624 -0.000000401 21 6 -0.000000236 -0.000000855 -0.000000354 22 6 -0.000000283 -0.000001058 -0.000000513 23 6 -0.000000296 -0.000000949 -0.000000570 24 6 -0.000000214 -0.000000699 -0.000000378 25 6 -0.000000218 -0.000000505 -0.000000447 26 6 0.000000147 0.000000488 0.000000205 27 6 0.000000127 0.000000638 0.000000217 28 6 0.000000251 0.000000841 0.000000303 29 6 0.000000310 0.000001000 0.000000344 30 6 0.000000236 0.000000903 0.000000400 31 6 0.000000222 0.000000615 0.000000349 32 1 0.000000061 -0.000000195 0.000000771 33 1 0.000000169 0.000000366 0.000000718 34 1 -0.000000016 -0.000000071 0.000000040 35 1 0.000000067 0.000000293 -0.000000027 36 1 -0.000000237 -0.000000577 -0.000000389 37 1 -0.000000295 -0.000000914 -0.000000385 38 1 -0.000000366 -0.000001227 -0.000000519 39 1 -0.000000238 -0.000000623 -0.000000529 40 1 -0.000000123 -0.000000312 -0.000000417 41 1 0.000000139 0.000000518 0.000000089 42 1 0.000000340 0.000001188 0.000000419 43 1 0.000000301 0.000000991 0.000000446 44 1 0.000000091 0.000000160 0.000000440 45 1 0.000000058 -0.000000130 0.000000224 46 1 0.000000017 0.000000360 -0.000000414 47 1 0.000000027 0.000000397 -0.000000487 48 1 0.000000110 0.000000614 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000045 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 21 52 DE= -3.96D-11 DEPred=-1.69D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00333 0.00409 0.00730 Eigenvalues --- 0.00917 0.00954 0.01271 0.01452 0.01646 Eigenvalues --- 0.01804 0.01899 0.02043 0.02078 0.02078 Eigenvalues --- 0.02139 0.02150 0.02171 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02256 0.02263 0.02273 0.02293 0.02397 Eigenvalues --- 0.02437 0.02499 0.03158 0.04589 0.04737 Eigenvalues --- 0.04849 0.05015 0.05428 0.05540 0.05599 Eigenvalues --- 0.05735 0.05873 0.06146 0.06708 0.07293 Eigenvalues --- 0.07357 0.08498 0.08718 0.09780 0.12676 Eigenvalues --- 0.14953 0.15323 0.15783 0.15894 0.15948 Eigenvalues --- 0.15976 0.16000 0.16004 0.16008 0.16010 Eigenvalues --- 0.16021 0.16070 0.16151 0.16872 0.18134 Eigenvalues --- 0.19081 0.19452 0.20819 0.21604 0.22110 Eigenvalues --- 0.22209 0.22872 0.23072 0.23454 0.23869 Eigenvalues --- 0.24136 0.24490 0.24784 0.24923 0.25029 Eigenvalues --- 0.25083 0.25247 0.25731 0.26133 0.26420 Eigenvalues --- 0.27315 0.27935 0.29475 0.29959 0.30737 Eigenvalues --- 0.32648 0.33435 0.34450 0.34490 0.34553 Eigenvalues --- 0.34659 0.34695 0.34811 0.34906 0.35338 Eigenvalues --- 0.35418 0.35456 0.35475 0.35498 0.35505 Eigenvalues --- 0.35673 0.35895 0.35978 0.36554 0.36819 Eigenvalues --- 0.39531 0.40765 0.41260 0.42031 0.42413 Eigenvalues --- 0.43013 0.43976 0.45504 0.45685 0.46732 Eigenvalues --- 0.46812 0.46916 0.47153 0.47604 0.47689 Eigenvalues --- 0.48085 0.48402 0.49547 0.51327 0.52204 Eigenvalues --- 0.52780 0.54208 0.54262 0.56528 0.59502 Eigenvalues --- 0.62918 0.68182 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.23054790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04608145D-03 Skip linear search -- no minimum in search direction. 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 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 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0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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=-1.670037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956980 7 7 0 2.706339 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598166 11 6 0 1.484730 12.195780 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015231 5.285475 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108828 33 1 0 0.841444 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971925 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623485 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592682 4.030839 5.232564 3.793907 1.345090 12 C 4.083426 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038135 22 C 6.070202 9.945198 11.629839 6.963834 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983198 8.967953 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927350 6.825343 4.780877 3.122297 33 H 6.780888 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986233 8.798267 39 H 7.118224 9.743061 9.745485 5.795159 7.449772 40 H 4.921008 7.362143 7.956820 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165235 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296253 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027278 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612492 7.850206 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086049 2.591316 8.147588 24 C 6.350463 8.512131 4.248104 3.509707 7.323559 25 C 5.516689 7.707574 2.867415 4.831875 6.624748 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531704 12.827137 5.631178 29 C 6.183711 5.512577 7.205237 13.915920 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630563 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609846 8.654919 4.888185 3.492787 7.460685 40 H 5.103469 7.185813 2.519623 5.646647 6.187471 41 H 4.193210 4.530802 4.925958 10.705737 4.579140 42 H 7.131761 6.238979 8.278719 14.917991 7.133578 43 H 6.719502 6.099587 7.446000 14.697895 6.984769 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947294 2.986555 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363276 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405237 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245321 7.672714 7.624175 7.538422 7.927537 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378045 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906627 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600586 7.281825 6.932478 7.069981 7.209779 40 H 6.823151 5.136235 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875312 7.129673 33 H 5.723046 7.621165 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901162 42 H 7.638100 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380945 5.136990 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990146 10.720330 9.476304 8.415464 29 C 10.842409 11.850338 11.706963 10.517733 9.375582 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356766 8.081529 7.312731 6.805659 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393279 6.409444 42 H 11.919862 12.916821 12.744681 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615751 6.440143 7.206156 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141671 8.176615 9.460145 10.594220 10.575111 40 H 5.886781 6.115938 7.455478 8.464818 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546222 5.224233 5.204019 37 H 9.140578 8.371167 9.278391 5.638623 6.814373 38 H 11.037118 9.115512 10.903087 7.026474 8.939477 39 H 9.435245 7.361170 9.473810 5.014762 8.079271 40 H 7.117526 6.436865 7.552849 2.747203 5.623712 41 H 3.368710 5.271353 4.201150 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686788 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329120 5.426664 42 H 11.086757 12.243473 13.919504 11.570077 9.483819 43 H 9.718841 11.164178 13.134065 11.538731 9.227537 44 H 6.028010 7.105942 9.058810 8.293858 6.098471 45 H 4.823543 5.523789 7.339831 6.663870 4.587478 46 H 5.805570 6.870565 8.446508 6.371687 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762476 4.400700 47 H 4.892258 6.873383 5.985402 4.909551 4.820880 48 H 3.550007 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899614237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1363 733. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000177 -0.000000099 2 9 0.000000174 0.000000548 0.000000298 3 9 0.000000227 0.000000995 0.000000257 4 8 0.000000063 0.000000169 -0.000000238 5 7 -0.000000033 0.000000065 0.000000465 6 7 0.000000130 -0.000000119 0.000000799 7 7 -0.000000138 0.000000161 0.000000784 8 7 -0.000000080 -0.000000123 -0.000000307 9 7 -0.000000426 -0.000001269 -0.000000663 10 6 0.000000078 -0.000000293 0.000000591 11 6 0.000000252 0.000000292 0.000000751 12 6 0.000000263 0.000000018 0.000000249 13 6 0.000000221 0.000000365 0.000000210 14 6 0.000000132 0.000000070 -0.000000105 15 6 -0.000000008 0.000000408 -0.000000289 16 6 -0.000000149 -0.000000066 -0.000000258 17 6 -0.000000113 -0.000000327 -0.000000505 18 6 -0.000000181 -0.000000536 -0.000000008 19 6 -0.000000294 -0.000001179 -0.000000568 20 6 -0.000000200 -0.000000527 -0.000000458 21 6 -0.000000269 -0.000000824 -0.000000549 22 6 -0.000000251 -0.000001012 -0.000000525 23 6 -0.000000359 -0.000000927 -0.000000438 24 6 -0.000000360 -0.000000655 -0.000000616 25 6 -0.000000161 -0.000000545 -0.000000372 26 6 0.000000219 0.000000507 0.000000131 27 6 0.000000239 0.000000570 0.000000174 28 6 0.000000210 0.000000876 0.000000176 29 6 0.000000357 0.000001002 0.000000370 30 6 0.000000259 0.000000869 0.000000454 31 6 0.000000053 0.000000726 0.000000139 32 1 0.000000060 -0.000000201 0.000000792 33 1 0.000000223 0.000000355 0.000000831 34 1 -0.000000071 -0.000000059 0.000000168 35 1 0.000000104 0.000000375 -0.000000038 36 1 -0.000000171 -0.000000602 -0.000000383 37 1 -0.000000269 -0.000000875 -0.000000370 38 1 -0.000000355 -0.000001208 -0.000000491 39 1 -0.000000216 -0.000000667 -0.000000504 40 1 -0.000000131 -0.000000359 -0.000000418 41 1 0.000000107 0.000000547 0.000000137 42 1 0.000000358 0.000001177 0.000000446 43 1 0.000000294 0.000000983 0.000000463 44 1 0.000000094 0.000000143 0.000000400 45 1 -0.000000043 -0.000000056 0.000000329 46 1 0.000000061 0.000000389 -0.000000411 47 1 0.000000040 0.000000387 -0.000000505 48 1 0.000000118 0.000000608 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000463 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 0.000000052 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 21 53 DE= 4.09D-12 DEPred=-1.67D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00321 0.00404 0.00735 Eigenvalues --- 0.00915 0.00957 0.01275 0.01443 0.01646 Eigenvalues --- 0.01804 0.01899 0.02042 0.02078 0.02078 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02256 0.02263 0.02273 0.02295 0.02400 Eigenvalues --- 0.02435 0.02500 0.03160 0.04602 0.04735 Eigenvalues --- 0.04856 0.05010 0.05442 0.05549 0.05600 Eigenvalues --- 0.05674 0.05918 0.06171 0.06710 0.07284 Eigenvalues --- 0.07414 0.08491 0.08734 0.09787 0.12674 Eigenvalues --- 0.14980 0.15314 0.15854 0.15891 0.15947 Eigenvalues --- 0.15975 0.16000 0.16004 0.16008 0.16010 Eigenvalues --- 0.16021 0.16072 0.16151 0.16863 0.18217 Eigenvalues --- 0.19070 0.19467 0.20791 0.21674 0.22112 Eigenvalues --- 0.22259 0.22890 0.23062 0.23454 0.23861 Eigenvalues --- 0.24130 0.24493 0.24783 0.24926 0.25028 Eigenvalues --- 0.25085 0.25236 0.25729 0.26147 0.26398 Eigenvalues --- 0.27303 0.27944 0.29476 0.29990 0.30729 Eigenvalues --- 0.32683 0.33441 0.34450 0.34494 0.34552 Eigenvalues --- 0.34661 0.34695 0.34807 0.34886 0.35340 Eigenvalues --- 0.35418 0.35456 0.35475 0.35497 0.35506 Eigenvalues --- 0.35673 0.35898 0.35980 0.36552 0.36889 Eigenvalues --- 0.39549 0.40709 0.41322 0.42066 0.42413 Eigenvalues --- 0.43000 0.44038 0.45504 0.45734 0.46748 Eigenvalues --- 0.46825 0.46915 0.47245 0.47612 0.47688 Eigenvalues --- 0.48086 0.48414 0.49489 0.51413 0.52246 Eigenvalues --- 0.52678 0.54181 0.54308 0.56557 0.59522 Eigenvalues --- 0.62922 0.68245 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.48961793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06636468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 0.00000 0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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=-9.192828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691587 2 9 0 -2.003626 10.810986 2.800688 3 9 0 2.378692 9.373295 -0.043536 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956965 7 7 0 2.706315 12.604640 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762713 4.214033 11.975186 10 6 0 3.041594 11.794659 5.598152 11 6 0 1.484706 12.195797 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360901 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694986 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114468 6.364952 10.059892 22 6 0 0.815827 5.791429 10.910034 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268804 5.362915 9.014385 25 6 0 1.328915 5.935775 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993758 11.848201 6.108803 33 1 0 0.841408 12.589009 3.495943 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733394 7.070423 8.955205 37 1 0 -1.028016 6.773332 10.479557 38 1 0 0.624585 5.739861 11.976440 39 1 0 3.197504 4.971864 8.612779 40 1 0 1.520081 5.989949 7.106784 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447561 10.832061 -0.976953 43 1 0 -1.582526 11.482808 0.372539 44 1 0 -0.939807 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477078 6.499356 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361421 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437623 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188616 6.204029 3.084469 1.348401 7 N 7.623475 5.338838 5.635644 4.481777 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152307 9.015059 10.156673 10 C 7.200603 5.852151 6.175037 4.054934 2.080286 11 C 6.592668 4.030832 5.232576 3.793924 1.345090 12 C 4.083415 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048276 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980687 9.156946 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719644 10.832600 6.077247 7.038116 22 C 6.070203 9.945188 11.629833 6.963825 7.947073 23 C 6.760149 10.211669 11.211527 6.766887 7.989240 24 C 6.292575 9.302966 9.906621 5.608484 7.124751 25 C 4.977725 7.983205 8.967964 4.470134 6.101139 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597729 1.353304 4.065543 3.683143 3.682948 32 H 7.984182 6.927342 6.825311 4.780876 3.122297 33 H 6.780867 3.426217 5.023143 4.279774 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837483 37 H 4.420317 8.730378 11.362260 6.580454 7.292211 38 H 6.767613 10.808248 12.679059 7.986220 8.798242 39 H 7.118222 9.743074 9.745503 5.795176 7.449816 40 H 4.921006 7.362158 7.956841 3.617960 5.598937 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444104 44 H 4.150875 2.310001 6.141867 3.358601 2.072824 45 H 3.490235 3.837739 6.765882 2.723381 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170677 47 H 3.463875 4.388757 6.571204 3.937271 5.953896 48 H 4.608626 3.471176 4.877811 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418965 0.000000 9 N 9.165250 11.246005 7.628085 0.000000 10 C 1.320725 1.357187 5.721060 9.932395 0.000000 11 C 2.201814 1.320710 5.656398 11.324943 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224960 7.352871 1.377458 6.859067 6.529223 19 C 8.230977 10.370675 6.482977 1.162281 9.083455 20 C 5.612501 7.850217 2.461056 5.390268 6.832295 21 C 6.527311 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175283 9.381426 5.086048 2.591316 8.147609 24 C 6.350497 8.512177 4.248105 3.509706 7.323605 25 C 5.516724 7.707617 2.867417 4.831874 6.624792 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405101 4.470040 5.182395 11.512817 4.780386 28 C 5.492082 5.049190 6.531706 12.827137 5.631158 29 C 6.183693 5.512568 7.205238 13.915920 6.307436 30 C 5.923177 5.425254 6.685441 13.785935 6.214358 31 C 4.914942 4.873022 5.359981 12.565627 5.439388 32 H 2.099875 2.149909 6.339084 9.630595 1.081780 33 H 3.230547 2.148194 6.152338 12.270770 3.145010 34 H 3.233824 5.008848 1.918666 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880997 8.917268 3.349076 7.712241 8.181608 37 H 6.897156 9.108573 4.071663 5.633649 8.099603 38 H 8.084154 10.316576 5.833853 3.489413 9.120585 39 H 6.609897 8.654988 4.888187 3.492786 7.460752 40 H 5.103527 7.185881 2.519628 5.646646 6.187538 41 H 4.193190 4.530808 4.925960 10.705737 4.579126 42 H 7.131742 6.238969 8.278720 14.917991 7.133555 43 H 6.719491 6.099573 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947300 2.986553 9.629677 6.653496 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079512 6.931707 4.176624 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363291 8.961946 8.923800 8.915194 9.256439 20 C 7.376895 5.359675 5.278813 4.930374 5.474304 21 C 8.370714 6.405216 6.525330 6.142851 6.763748 22 C 9.248881 7.484371 7.591475 7.340464 7.878835 23 C 9.245333 7.672712 7.624173 7.538420 7.927533 24 C 8.354878 6.826165 6.591803 6.594008 6.867149 25 C 7.378080 5.627201 5.336131 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372495 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124333 5.740305 5.872064 4.948582 5.669585 37 H 8.617695 6.560477 6.818299 6.309479 7.041300 38 H 10.089335 8.347517 8.554446 8.272134 8.857642 39 H 8.600641 7.281849 6.932492 7.069983 7.209768 40 H 6.823210 5.136266 4.616793 4.606912 4.785973 41 H 3.998286 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058081 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543143 30 C 5.868355 8.212471 7.959488 12.726234 9.090406 31 C 4.526731 6.850620 6.606917 11.485193 7.761881 32 H 6.755064 7.924998 7.037817 8.875343 7.129691 33 H 5.723044 7.621148 7.213003 11.279484 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772832 8.661210 13.620062 9.866842 44 H 3.380938 5.136974 5.004842 9.877477 6.125020 45 H 2.551097 3.918043 3.530342 8.123073 4.475485 46 H 2.764024 4.794097 4.184389 8.566089 5.079597 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919017 6.708081 27 C 8.699062 9.606957 9.361171 8.138789 7.053648 28 C 10.081866 10.990138 10.720331 9.476313 8.415474 29 C 10.842400 11.850330 11.706963 10.517741 9.375591 30 C 10.324181 11.431936 11.451326 10.356734 9.125760 31 C 8.970231 10.101686 10.182171 9.139730 7.877113 32 H 7.909150 8.356767 8.081557 7.312784 6.805708 33 H 9.096044 10.058653 10.111664 9.203645 8.147075 34 H 5.108787 6.001954 5.846325 4.728039 3.535711 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393289 6.409455 42 H 11.919853 12.916813 12.744681 11.534961 10.414689 43 H 11.054070 12.214037 12.316563 11.267978 10.004393 44 H 7.091748 8.249158 8.559219 7.780419 6.544216 45 H 5.418951 6.518998 6.815084 6.093768 4.902958 46 H 6.434931 7.421302 7.300126 6.144267 4.914785 47 H 6.773296 7.928658 8.083765 7.120457 5.809586 48 H 7.826724 8.928720 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206129 7.217654 33 H 3.136285 3.644308 4.053005 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336886 9.143951 10.513537 11.160259 10.517635 38 H 10.053583 10.631706 12.017013 12.847751 12.383268 39 H 8.141686 8.176632 9.460162 10.594236 10.575126 40 H 5.886800 6.115959 7.455498 8.464836 8.307022 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734629 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663115 3.187378 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948893 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728330 8.546200 5.224231 5.204020 37 H 9.140560 8.371141 9.278346 5.638607 6.814367 38 H 11.037105 9.115498 10.903057 7.026461 8.939473 39 H 9.435259 7.361245 9.473863 5.014777 8.079275 40 H 7.117543 6.436937 7.552904 2.747229 5.623716 41 H 3.368710 5.271331 4.201181 3.168953 4.519356 42 H 3.389585 7.988492 4.821699 6.929528 6.058659 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247164 7.396644 6.232339 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807342 10.091254 7.329138 5.426686 42 H 11.086756 12.243457 13.919491 11.570093 9.483837 43 H 9.718838 11.164160 13.134051 11.538744 9.227553 44 H 6.027994 7.105904 9.058783 8.293878 6.098496 45 H 4.823531 5.523752 7.339804 6.663892 4.587509 46 H 5.805577 6.870572 8.446512 6.371673 4.036134 47 H 5.371658 6.958675 8.857629 7.539990 5.153649 48 H 6.700754 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762472 4.400699 47 H 4.892262 6.873387 5.985405 4.909548 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898817727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000157 -0.000000267 2 9 0.000000169 0.000000551 0.000000321 3 9 0.000000277 0.000000958 0.000000242 4 8 0.000000063 0.000000185 0.000000024 5 7 0.000000078 -0.000000057 0.000000592 6 7 -0.000000014 -0.000000037 0.000000444 7 7 0.000000335 0.000000066 0.000000944 8 7 -0.000000071 -0.000000153 -0.000000294 9 7 -0.000000425 -0.000001269 -0.000000667 10 6 0.000000073 -0.000000027 0.000000713 11 6 0.000000102 0.000000153 0.000000752 12 6 0.000000028 0.000000093 0.000000342 13 6 0.000000009 0.000000236 0.000000044 14 6 0.000000024 0.000000259 -0.000000127 15 6 0.000000076 0.000000428 -0.000000335 16 6 0.000000014 -0.000000019 -0.000000134 17 6 -0.000000216 -0.000000436 -0.000000283 18 6 -0.000000136 -0.000000336 -0.000000451 19 6 -0.000000325 -0.000001148 -0.000000552 20 6 -0.000000181 -0.000000621 -0.000000362 21 6 -0.000000267 -0.000000844 -0.000000358 22 6 -0.000000336 -0.000001030 -0.000000488 23 6 -0.000000279 -0.000000960 -0.000000545 24 6 -0.000000187 -0.000000711 -0.000000438 25 6 -0.000000196 -0.000000507 -0.000000476 26 6 0.000000132 0.000000505 0.000000214 27 6 0.000000148 0.000000638 0.000000189 28 6 0.000000243 0.000000859 0.000000295 29 6 0.000000288 0.000000994 0.000000365 30 6 0.000000267 0.000000893 0.000000370 31 6 0.000000242 0.000000625 0.000000339 32 1 0.000000026 -0.000000209 0.000000759 33 1 0.000000145 0.000000367 0.000000708 34 1 0.000000000 -0.000000011 -0.000000064 35 1 0.000000062 0.000000290 -0.000000029 36 1 -0.000000202 -0.000000564 -0.000000416 37 1 -0.000000271 -0.000000910 -0.000000393 38 1 -0.000000365 -0.000001220 -0.000000503 39 1 -0.000000227 -0.000000637 -0.000000534 40 1 -0.000000132 -0.000000314 -0.000000422 41 1 0.000000151 0.000000513 0.000000094 42 1 0.000000340 0.000001187 0.000000427 43 1 0.000000301 0.000000989 0.000000456 44 1 0.000000083 0.000000162 0.000000421 45 1 0.000000035 -0.000000133 0.000000250 46 1 0.000000024 0.000000350 -0.000000410 47 1 0.000000030 0.000000403 -0.000000483 48 1 0.000000109 0.000000609 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000457 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 0.000000031 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -1.09D-11 DEPred=-9.19D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00323 0.00404 0.00727 Eigenvalues --- 0.00910 0.00954 0.01277 0.01452 0.01648 Eigenvalues --- 0.01804 0.01899 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02172 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02257 0.02263 0.02274 0.02293 0.02395 Eigenvalues --- 0.02436 0.02500 0.03159 0.04594 0.04740 Eigenvalues --- 0.04846 0.05013 0.05430 0.05541 0.05599 Eigenvalues --- 0.05733 0.05879 0.06147 0.06711 0.07301 Eigenvalues --- 0.07372 0.08496 0.08738 0.09786 0.12677 Eigenvalues --- 0.14953 0.15323 0.15817 0.15892 0.15947 Eigenvalues --- 0.15975 0.16000 0.16004 0.16008 0.16010 Eigenvalues --- 0.16021 0.16072 0.16149 0.16876 0.18139 Eigenvalues --- 0.19092 0.19474 0.20854 0.21615 0.22110 Eigenvalues --- 0.22223 0.22878 0.23072 0.23457 0.23866 Eigenvalues --- 0.24134 0.24502 0.24788 0.24923 0.25030 Eigenvalues --- 0.25088 0.25250 0.25732 0.26145 0.26413 Eigenvalues --- 0.27322 0.27952 0.29479 0.29982 0.30735 Eigenvalues --- 0.32678 0.33434 0.34450 0.34492 0.34552 Eigenvalues --- 0.34664 0.34695 0.34811 0.34887 0.35339 Eigenvalues --- 0.35418 0.35457 0.35475 0.35498 0.35506 Eigenvalues --- 0.35674 0.35898 0.35979 0.36551 0.36834 Eigenvalues --- 0.39535 0.40695 0.41304 0.42042 0.42416 Eigenvalues --- 0.43012 0.43999 0.45504 0.45733 0.46753 Eigenvalues --- 0.46823 0.46917 0.47175 0.47613 0.47690 Eigenvalues --- 0.48087 0.48431 0.49521 0.51372 0.52224 Eigenvalues --- 0.52734 0.54211 0.54272 0.56542 0.59522 Eigenvalues --- 0.62922 0.68193 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.02379195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04695653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.385031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810994 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113428 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956980 7 7 0 2.706339 12.604617 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975187 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484730 12.195779 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979420 4.694997 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364923 10.059888 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268822 5.362952 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108827 33 1 0 0.841444 12.588985 3.495921 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773277 10.479551 38 1 0 0.624562 5.739812 11.976433 39 1 0 3.197533 4.971927 8.612786 40 1 0 1.520108 5.990006 7.106792 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085923 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477089 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437633 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204052 3.084474 1.348401 7 N 7.623486 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175058 4.054931 2.080287 11 C 6.592682 4.030840 5.232564 3.793907 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251692 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945198 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906610 5.608474 7.124723 25 C 4.977727 7.983197 8.967953 4.470122 6.101110 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825341 4.780876 3.122297 33 H 6.780888 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730398 11.362274 6.580471 7.292248 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745484 5.795158 7.449770 40 H 4.921008 7.362143 7.956820 3.617934 5.598885 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358197 2.554325 4.507151 5.763673 5.444109 44 H 4.150893 2.309999 6.141866 3.358601 2.072825 45 H 3.490245 3.837735 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473411 2.616820 5.170676 47 H 3.463862 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471174 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165234 11.245978 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230961 10.370650 6.482977 1.162281 9.083430 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381405 5.086049 2.591316 8.147587 24 C 6.350461 8.512129 4.248104 3.509707 7.323557 25 C 5.516687 7.707572 2.867415 4.831875 6.624746 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512816 4.780400 28 C 5.492102 5.049193 6.531704 12.827136 5.631177 29 C 6.183711 5.512576 7.205237 13.915919 6.307455 30 C 5.923191 5.425265 6.685441 13.785934 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630561 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008833 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917278 3.349076 7.712243 8.181608 37 H 6.897186 9.108611 4.071668 5.633649 8.099635 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609844 8.654917 4.888184 3.492787 7.460682 40 H 5.103467 7.185810 2.519623 5.646647 6.187468 41 H 4.193210 4.530801 4.925958 10.705736 4.579139 42 H 7.131761 6.238979 8.278719 14.917990 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984769 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927538 24 C 8.354841 6.826151 6.591795 6.594008 6.867157 25 C 7.378044 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372480 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818319 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600583 7.281824 6.932477 7.069981 7.209779 40 H 6.823149 5.136233 4.616772 4.606909 4.785987 41 H 3.998271 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755057 7.924992 7.037804 8.875311 7.129673 33 H 5.723046 7.621165 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136990 5.004852 9.877479 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138779 7.053637 28 C 10.081875 10.990145 10.720330 9.476303 8.415463 29 C 10.842408 11.850338 11.706962 10.517732 9.375582 30 C 10.324191 11.431945 11.451326 10.356726 9.125751 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081528 7.312729 6.805657 33 H 9.096066 10.058668 10.111654 9.203611 8.147042 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004385 44 H 7.091771 8.249177 8.559223 7.780409 6.544205 45 H 5.418973 6.519017 6.815087 6.093755 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440142 7.206155 7.217674 33 H 3.136267 3.644278 4.052976 4.054660 3.593207 34 H 3.193805 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141670 8.176614 9.460144 10.594219 10.575110 40 H 5.886780 6.115937 7.455477 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925206 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546222 5.224233 5.204019 37 H 9.140578 8.371168 9.278391 5.638623 6.814374 38 H 11.037118 9.115512 10.903087 7.026473 8.939477 39 H 9.435244 7.361167 9.473808 5.014761 8.079271 40 H 7.117525 6.436863 7.552848 2.747202 5.623711 41 H 3.368710 5.271352 4.201150 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638925 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232323 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329119 5.426663 42 H 11.086757 12.243473 13.919504 11.570076 9.483818 43 H 9.718842 11.164178 13.134065 11.538730 9.227536 44 H 6.028011 7.105942 9.058811 8.293857 6.098470 45 H 4.823543 5.523790 7.339831 6.663868 4.587477 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371648 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762475 4.400700 47 H 4.892258 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899745560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1281 220. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000000177 -0.000000116 2 9 0.000000161 0.000000550 0.000000312 3 9 0.000000233 0.000000991 0.000000263 4 8 0.000000058 0.000000156 -0.000000158 5 7 -0.000000034 0.000000032 0.000000489 6 7 0.000000117 -0.000000165 0.000000749 7 7 -0.000000059 0.000000092 0.000000887 8 7 -0.000000008 -0.000000147 -0.000000337 9 7 -0.000000374 -0.000001300 -0.000000616 10 6 0.000000094 -0.000000153 0.000000534 11 6 0.000000246 0.000000319 0.000000722 12 6 0.000000210 0.000000048 0.000000268 13 6 0.000000177 0.000000305 0.000000188 14 6 0.000000116 0.000000117 -0.000000103 15 6 -0.000000007 0.000000410 -0.000000302 16 6 -0.000000179 -0.000000036 -0.000000269 17 6 -0.000000162 -0.000000332 -0.000000486 18 6 -0.000000237 -0.000000499 -0.000000033 19 6 -0.000000548 -0.000001022 -0.000000792 20 6 -0.000000185 -0.000000545 -0.000000437 21 6 -0.000000261 -0.000000838 -0.000000446 22 6 -0.000000122 -0.000001070 -0.000000561 23 6 -0.000000261 -0.000000985 -0.000000384 24 6 -0.000000341 -0.000000693 -0.000000415 25 6 -0.000000103 -0.000000570 -0.000000396 26 6 0.000000193 0.000000517 0.000000150 27 6 0.000000234 0.000000583 0.000000162 28 6 0.000000216 0.000000882 0.000000186 29 6 0.000000336 0.000000999 0.000000386 30 6 0.000000276 0.000000869 0.000000424 31 6 0.000000099 0.000000703 0.000000164 32 1 0.000000043 -0.000000219 0.000000789 33 1 0.000000198 0.000000358 0.000000816 34 1 -0.000000054 -0.000000029 0.000000087 35 1 0.000000099 0.000000359 -0.000000036 36 1 -0.000000164 -0.000000589 -0.000000394 37 1 -0.000000270 -0.000000861 -0.000000378 38 1 -0.000000365 -0.000001183 -0.000000521 39 1 -0.000000255 -0.000000663 -0.000000526 40 1 -0.000000145 -0.000000361 -0.000000435 41 1 0.000000118 0.000000540 0.000000133 42 1 0.000000354 0.000001179 0.000000445 43 1 0.000000295 0.000000983 0.000000465 44 1 0.000000093 0.000000141 0.000000403 45 1 -0.000000035 -0.000000073 0.000000326 46 1 0.000000061 0.000000377 -0.000000408 47 1 0.000000046 0.000000395 -0.000000501 48 1 0.000000117 0.000000605 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 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 21 55 DE= 2.82D-11 DEPred=-8.39D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00327 0.00410 0.00742 Eigenvalues --- 0.00913 0.00960 0.01279 0.01443 0.01646 Eigenvalues --- 0.01804 0.01899 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02203 0.02210 0.02220 0.02236 0.02241 Eigenvalues --- 0.02258 0.02263 0.02272 0.02295 0.02402 Eigenvalues --- 0.02435 0.02500 0.03161 0.04601 0.04734 Eigenvalues --- 0.04865 0.05010 0.05442 0.05550 0.05598 Eigenvalues --- 0.05646 0.05938 0.06182 0.06711 0.07273 Eigenvalues --- 0.07417 0.08492 0.08723 0.09787 0.12672 Eigenvalues --- 0.14956 0.15312 0.15850 0.15889 0.15944 Eigenvalues --- 0.15974 0.16000 0.16003 0.16009 0.16010 Eigenvalues --- 0.16022 0.16075 0.16147 0.16872 0.18260 Eigenvalues --- 0.19046 0.19465 0.20730 0.21699 0.22112 Eigenvalues --- 0.22273 0.22883 0.23059 0.23458 0.23857 Eigenvalues --- 0.24128 0.24506 0.24784 0.24919 0.25029 Eigenvalues --- 0.25093 0.25243 0.25727 0.26159 0.26393 Eigenvalues --- 0.27300 0.27968 0.29482 0.29991 0.30724 Eigenvalues --- 0.32705 0.33483 0.34447 0.34495 0.34551 Eigenvalues --- 0.34661 0.34697 0.34807 0.34874 0.35340 Eigenvalues --- 0.35418 0.35457 0.35471 0.35498 0.35507 Eigenvalues --- 0.35674 0.35901 0.35981 0.36536 0.36890 Eigenvalues --- 0.39574 0.40654 0.41306 0.41973 0.42417 Eigenvalues --- 0.42997 0.44000 0.45493 0.45752 0.46790 Eigenvalues --- 0.46862 0.46917 0.47193 0.47611 0.47682 Eigenvalues --- 0.48086 0.48432 0.49463 0.51423 0.52217 Eigenvalues --- 0.52672 0.54193 0.54288 0.56565 0.59500 Eigenvalues --- 0.62846 0.68219 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.00138401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04858814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.707718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974939 6.691586 2 9 0 -2.003626 10.810984 2.800687 3 9 0 2.378696 9.373300 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956960 7 7 0 2.706306 12.604648 4.562066 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762711 4.214029 11.975186 10 6 0 3.041591 11.794663 5.598148 11 6 0 1.484697 12.195803 4.270877 12 6 0 -0.111032 10.433425 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339797 4.376189 15 6 0 -1.360898 7.115034 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183343 7.278056 8.048583 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979412 4.694983 11.263833 20 6 0 0.123864 6.440385 8.680172 21 6 0 -0.114462 6.364963 10.059894 22 6 0 0.815832 5.791440 10.910036 23 6 0 2.015226 5.285467 10.389868 24 6 0 2.268798 5.362901 9.014383 25 6 0 1.328909 5.935761 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292597 9.728454 0.660368 29 6 0 0.325423 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848205 6.108795 33 1 0 0.841395 12.589018 3.495952 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211838 8.971951 4.139190 36 1 0 -2.733392 7.070427 8.955206 37 1 0 -1.028005 6.773354 10.479559 38 1 0 0.624595 5.739882 11.976443 39 1 0 3.197492 4.971840 8.612776 40 1 0 1.520071 5.989927 7.106781 41 1 0 1.956584 8.684928 2.416850 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939809 11.085909 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477075 6.499354 3.636592 47 1 0 -2.252734 6.509386 3.634590 48 1 0 -1.361417 7.422657 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437619 3.888976 5.596775 2.839475 0.000000 6 N 5.918183 5.188614 6.204020 3.084467 1.348401 7 N 7.623471 5.338834 5.635645 4.481782 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368714 9 N 9.343693 12.686287 13.152308 9.015060 10.156676 10 C 7.200601 5.852147 6.175030 4.054935 2.080286 11 C 6.592662 4.030829 5.232580 3.793930 1.345090 12 C 4.083411 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807956 5.596437 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328845 9.522846 4.978924 5.913608 18 C 2.540977 6.344311 8.776017 4.075627 5.330349 19 C 8.184336 11.569830 12.251695 7.980687 9.156949 20 C 3.980199 7.628676 9.475722 4.753257 6.040097 21 C 4.696308 8.719640 10.832597 6.077244 7.038108 22 C 6.070203 9.945185 11.629830 6.963822 7.947067 23 C 6.760149 10.211669 11.211528 6.766887 7.989242 24 C 6.292574 9.302969 9.906626 5.608489 7.124763 25 C 4.977725 7.983208 8.967969 4.470140 6.101151 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674176 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917963 2.342494 3.607040 4.794257 4.712971 31 C 5.597728 1.353304 4.065543 3.683143 3.682945 32 H 7.984182 6.927338 6.825301 4.780876 3.122297 33 H 6.780860 3.426214 5.023155 4.279782 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238952 10.602546 6.042802 6.837479 37 H 4.420318 8.730370 11.362254 6.580447 7.292195 38 H 6.767613 10.808243 12.679055 7.986215 8.798231 39 H 7.118221 9.743080 9.745511 5.795184 7.449833 40 H 4.921005 7.362165 7.956850 3.617972 5.598957 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444101 44 H 4.150868 2.310001 6.141867 3.358601 2.072824 45 H 3.490231 3.837740 6.765882 2.723381 2.041691 46 H 4.206344 4.649650 5.473419 2.616816 5.170678 47 H 3.463878 4.388758 6.571206 3.937270 5.953896 48 H 4.608628 3.471177 4.877812 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429352 6.418969 0.000000 9 N 9.165254 11.246014 7.628085 0.000000 10 C 1.320725 1.357187 5.721064 9.932404 0.000000 11 C 2.201814 1.320710 5.656401 11.324948 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889728 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357143 6.773209 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012182 8.027269 2.305312 7.756418 7.328322 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230981 10.370683 6.482976 1.162281 9.083463 20 C 5.612504 7.850220 2.461056 5.390268 6.832299 21 C 6.527306 8.781601 3.730560 4.829838 7.703862 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175287 9.381433 5.086048 2.591316 8.147616 24 C 6.350510 8.512194 4.248106 3.509706 7.323622 25 C 5.516738 7.707634 2.867418 4.831874 6.624809 26 C 4.029899 4.367322 4.424534 11.343387 4.657588 27 C 4.405094 4.470041 5.182395 11.512818 4.780381 28 C 5.492074 5.049190 6.531707 12.827138 5.631152 29 C 6.183686 5.512566 7.205239 13.915920 6.307429 30 C 5.923172 5.425250 6.685441 13.785935 6.214353 31 C 4.914937 4.873019 5.359981 12.565627 5.439384 32 H 2.099875 2.149909 6.339088 9.630605 1.081780 33 H 3.230547 2.148194 6.152341 12.270776 3.145010 34 H 3.233824 5.008853 1.918667 8.161366 4.367774 35 H 5.082276 6.128903 3.320838 10.942389 6.139608 36 H 6.880996 8.917264 3.349076 7.712240 8.181607 37 H 6.897142 9.108556 4.071662 5.633649 8.099589 38 H 8.084145 10.316565 5.833852 3.489413 9.120575 39 H 6.609917 8.655015 4.888188 3.492785 7.460778 40 H 5.103549 7.185908 2.519629 5.646646 6.187565 41 H 4.193182 4.530811 4.925961 10.705738 4.579122 42 H 7.131734 6.238966 8.278720 14.917991 7.133548 43 H 6.719486 6.099568 7.445999 14.697894 6.984747 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743960 46 H 5.629791 6.947304 2.986551 9.629675 6.653496 47 H 6.630695 7.912302 3.468100 10.536593 7.734313 48 H 6.079509 6.931708 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204847 4.782257 4.812763 3.912265 4.670031 18 C 6.663249 4.379507 4.265999 3.667915 4.343604 19 C 10.363296 8.961945 8.923800 8.915193 9.256438 20 C 7.376896 5.359673 5.278812 4.930375 5.474304 21 C 8.370706 6.405208 6.525325 6.142850 6.763749 22 C 9.248875 7.484364 7.591472 7.340463 7.878836 23 C 9.245338 7.672711 7.624174 7.538420 7.927533 24 C 8.354892 6.826171 6.591807 6.594009 6.867146 25 C 7.378094 5.627208 5.336135 5.232290 5.557638 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712769 3.581058 2.532266 3.619931 3.662263 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848246 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577802 4.862022 5.900535 34 H 4.372500 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124328 5.740300 5.872063 4.948582 5.669588 37 H 8.617678 6.560463 6.818292 6.309477 7.041303 38 H 10.089323 8.347507 8.554440 8.272133 8.857644 39 H 8.600663 7.281860 6.932499 7.069985 7.209764 40 H 6.823233 5.136279 4.616802 4.606914 4.785968 41 H 3.998292 3.821011 2.723475 3.860209 3.814032 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697480 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429034 2.798954 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549338 10.522922 7.366382 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543144 30 C 5.868355 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606916 11.485193 7.761881 32 H 6.755066 7.924999 7.037820 8.875352 7.129697 33 H 5.723044 7.621142 7.213002 11.279489 8.074446 34 H 2.433736 4.182067 3.166857 7.099151 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938794 37 H 4.826265 2.738463 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758839 6.901163 42 H 7.638102 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380935 5.136968 5.004838 9.877476 6.125017 45 H 2.551096 3.918039 3.530339 8.123071 4.475483 46 H 2.764024 4.794099 4.184389 8.566087 5.079597 47 H 2.689798 4.480960 4.392637 9.427235 5.577713 48 H 3.434260 5.704089 5.399930 10.234570 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028007 7.919021 6.708085 27 C 8.699059 9.606955 9.361171 8.138794 7.053653 28 C 10.081863 10.990136 10.720332 9.476318 8.415479 29 C 10.842396 11.850327 11.706963 10.517746 9.375596 30 C 10.324178 11.431933 11.451326 10.356738 9.125764 31 C 8.970227 10.101683 10.182171 9.139734 7.877117 32 H 7.909146 8.356765 8.081566 7.312804 6.805727 33 H 9.096035 10.058646 10.111667 9.203659 8.147087 34 H 5.108784 6.001952 5.846325 4.728044 3.535716 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044767 8.667687 7.393294 6.409460 42 H 11.919850 12.916810 12.744681 11.534965 10.414693 43 H 11.054066 12.214034 12.316563 11.267982 10.004397 44 H 7.091739 8.249150 8.559217 7.780424 6.544221 45 H 5.418941 6.518991 6.815083 6.093774 4.902964 46 H 6.434932 7.421303 7.300125 6.144264 4.914781 47 H 6.773300 7.928661 8.083764 7.120454 5.809582 48 H 7.826725 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206120 7.217646 33 H 3.136292 3.644319 4.053016 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023718 9.207845 37 H 8.336879 9.143944 10.513531 11.160252 10.517627 38 H 10.053577 10.631701 12.017008 12.847746 12.383263 39 H 8.141693 8.176640 9.460170 10.594243 10.575133 40 H 5.886809 6.115968 7.455507 8.464845 8.307030 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133840 5.429307 46 H 3.321234 3.652127 4.734632 5.440588 5.223462 47 H 4.004872 4.723969 5.637178 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234874 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999040 4.948900 0.000000 35 H 2.827372 7.117696 4.776940 3.481403 0.000000 36 H 7.848133 8.728331 8.546192 5.224231 5.204020 37 H 9.140552 8.371128 9.278328 5.638601 6.814365 38 H 11.037099 9.115489 10.903045 7.026457 8.939471 39 H 9.435266 7.361274 9.473884 5.014784 8.079277 40 H 7.117550 6.436965 7.552926 2.747240 5.623718 41 H 3.368710 5.271325 4.201194 3.168953 4.519356 42 H 3.389584 7.988482 4.821706 6.929528 6.058659 43 H 2.135534 8.008313 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551827 3.022916 46 H 4.247165 7.396644 6.232347 2.647487 3.061983 47 H 4.426497 8.581570 6.823107 3.881604 2.514064 48 H 3.065150 7.872420 5.721183 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807337 10.091249 7.329146 5.426696 42 H 11.086756 12.243450 13.919486 11.570100 9.483845 43 H 9.718836 11.164152 13.134045 11.538751 9.227560 44 H 6.027987 7.105889 9.058772 8.293888 6.098507 45 H 4.823526 5.523736 7.339793 6.663902 4.587522 46 H 5.805579 6.870575 8.446513 6.371668 4.036127 47 H 5.371662 6.958681 8.857633 7.539984 5.153641 48 H 6.700756 8.106612 9.918254 8.081819 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491017 6.396258 6.058949 4.762471 4.400699 47 H 4.892263 6.873389 5.985406 4.909547 4.820882 48 H 3.550011 5.132249 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898641707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000133 -0.000000300 2 9 0.000000200 0.000000539 0.000000310 3 9 0.000000279 0.000000958 0.000000228 4 8 0.000000078 0.000000234 -0.000000064 5 7 0.000000225 -0.000000022 0.000000582 6 7 -0.000000121 0.000000030 0.000000470 7 7 0.000000311 0.000000144 0.000000852 8 7 -0.000000140 -0.000000138 -0.000000247 9 7 -0.000000451 -0.000001258 -0.000000690 10 6 0.000000078 -0.000000167 0.000000764 11 6 -0.000000003 0.000000098 0.000000774 12 6 0.000000039 0.000000110 0.000000333 13 6 0.000000010 0.000000274 0.000000008 14 6 0.000000047 0.000000206 -0.000000142 15 6 0.000000086 0.000000433 -0.000000328 16 6 0.000000005 -0.000000042 -0.000000059 17 6 -0.000000164 -0.000000456 -0.000000270 18 6 -0.000000032 -0.000000341 -0.000000513 19 6 -0.000000205 -0.000001214 -0.000000438 20 6 -0.000000174 -0.000000616 -0.000000414 21 6 -0.000000265 -0.000000837 -0.000000394 22 6 -0.000000400 -0.000001003 -0.000000484 23 6 -0.000000303 -0.000000946 -0.000000584 24 6 -0.000000213 -0.000000681 -0.000000511 25 6 -0.000000255 -0.000000483 -0.000000464 26 6 0.000000140 0.000000490 0.000000204 27 6 0.000000132 0.000000638 0.000000214 28 6 0.000000250 0.000000839 0.000000312 29 6 0.000000311 0.000001003 0.000000339 30 6 0.000000237 0.000000904 0.000000398 31 6 0.000000211 0.000000617 0.000000357 32 1 0.000000068 -0.000000194 0.000000773 33 1 0.000000178 0.000000361 0.000000726 34 1 -0.000000026 -0.000000070 0.000000050 35 1 0.000000064 0.000000298 -0.000000030 36 1 -0.000000234 -0.000000574 -0.000000392 37 1 -0.000000285 -0.000000919 -0.000000387 38 1 -0.000000366 -0.000001231 -0.000000491 39 1 -0.000000215 -0.000000634 -0.000000534 40 1 -0.000000123 -0.000000315 -0.000000403 41 1 0.000000138 0.000000520 0.000000085 42 1 0.000000339 0.000001188 0.000000419 43 1 0.000000300 0.000000990 0.000000447 44 1 0.000000087 0.000000161 0.000000436 45 1 0.000000060 -0.000000134 0.000000225 46 1 0.000000016 0.000000360 -0.000000414 47 1 0.000000025 0.000000397 -0.000000486 48 1 0.000000110 0.000000616 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000045 Search for a local minimum. Step number 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 21 56 DE= 0.00D+00 DEPred=-1.71D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00333 0.00410 0.00730 Eigenvalues --- 0.00910 0.00953 0.01273 0.01456 0.01648 Eigenvalues --- 0.01805 0.01899 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02171 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02259 0.02263 0.02274 0.02293 0.02397 Eigenvalues --- 0.02437 0.02500 0.03159 0.04589 0.04740 Eigenvalues --- 0.04853 0.05015 0.05431 0.05540 0.05598 Eigenvalues --- 0.05740 0.05878 0.06154 0.06710 0.07309 Eigenvalues --- 0.07358 0.08498 0.08719 0.09784 0.12678 Eigenvalues --- 0.14941 0.15329 0.15778 0.15897 0.15945 Eigenvalues --- 0.15975 0.16000 0.16003 0.16009 0.16009 Eigenvalues --- 0.16022 0.16073 0.16151 0.16887 0.18147 Eigenvalues --- 0.19089 0.19461 0.20845 0.21610 0.22112 Eigenvalues --- 0.22207 0.22878 0.23072 0.23460 0.23869 Eigenvalues --- 0.24138 0.24492 0.24790 0.24921 0.25031 Eigenvalues --- 0.25095 0.25258 0.25729 0.26165 0.26416 Eigenvalues --- 0.27322 0.27979 0.29483 0.29979 0.30739 Eigenvalues --- 0.32676 0.33450 0.34449 0.34490 0.34552 Eigenvalues --- 0.34672 0.34697 0.34815 0.34896 0.35340 Eigenvalues --- 0.35418 0.35457 0.35468 0.35498 0.35507 Eigenvalues --- 0.35675 0.35899 0.35980 0.36548 0.36821 Eigenvalues --- 0.39538 0.40729 0.41234 0.41954 0.42416 Eigenvalues --- 0.43017 0.43920 0.45501 0.45739 0.46756 Eigenvalues --- 0.46802 0.46917 0.47127 0.47615 0.47694 Eigenvalues --- 0.48086 0.48439 0.49553 0.51367 0.52205 Eigenvalues --- 0.52767 0.54218 0.54264 0.56547 0.59509 Eigenvalues --- 0.62864 0.68166 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.16676503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04551928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14068 D30 0.91761 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03480 D32 -1.13499 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00001 -0.00001 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00001 -0.00001 0.99499 D36 -1.14695 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01532 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07531 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00001 0.00001 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34189 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00001 0.00001 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87529 0.00000 0.00000 0.00003 0.00003 2.87532 D74 -0.26789 0.00000 0.00000 0.00003 0.00003 -0.26786 D75 -0.28253 0.00000 0.00000 0.00003 0.00003 -0.28250 D76 2.85747 0.00000 0.00000 0.00003 0.00003 2.85750 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 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0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000027 0.000004 NO Predicted change in Energy=-1.650018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055895 9.193768 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325413 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108828 33 1 0 0.841444 12.588986 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028041 6.773279 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612786 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361430 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623484 5.338848 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592681 4.030839 5.232565 3.793907 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608476 7.124725 25 C 4.977727 7.983198 8.967954 4.470124 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927350 6.825342 4.780877 3.122297 33 H 6.780887 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745486 5.795159 7.449773 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150892 2.309998 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831874 6.624749 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531704 12.827137 5.631178 29 C 6.183711 5.512577 7.205237 13.915920 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152333 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654921 4.888185 3.492787 7.460686 40 H 5.103470 7.185814 2.519623 5.646646 6.187472 41 H 4.193210 4.530802 4.925958 10.705737 4.579140 42 H 7.131761 6.238979 8.278719 14.917991 7.133577 43 H 6.719502 6.099587 7.446000 14.697895 6.984768 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947294 2.986555 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961947 8.923801 8.915195 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672714 7.624175 7.538422 7.927537 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600587 7.281826 6.932478 7.069981 7.209779 40 H 6.823152 5.136236 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875313 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901162 42 H 7.638100 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028008 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990146 10.720330 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517733 9.375583 30 C 10.324191 11.431945 11.451327 10.356727 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356766 8.081530 7.312732 6.805660 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434927 7.421301 7.300131 6.144278 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615751 6.440142 7.206155 7.217674 33 H 3.136267 3.644279 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594220 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723964 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925205 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546221 5.224233 5.204019 37 H 9.140578 8.371167 9.278390 5.638623 6.814373 38 H 11.037118 9.115512 10.903087 7.026473 8.939477 39 H 9.435245 7.361171 9.473811 5.014763 8.079271 40 H 7.117526 6.436866 7.552850 2.747204 5.623712 41 H 3.368710 5.271353 4.201150 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134064 11.538731 9.227538 44 H 6.028010 7.105941 9.058810 8.293858 6.098471 45 H 4.823542 5.523789 7.339831 6.663870 4.587479 46 H 5.805570 6.870565 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153674 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192733 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762476 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899727824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3626 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3458 3383. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000178 -0.000000101 2 9 0.000000167 0.000000551 0.000000296 3 9 0.000000226 0.000000995 0.000000258 4 8 0.000000059 0.000000170 -0.000000235 5 7 -0.000000037 0.000000053 0.000000473 6 7 0.000000123 -0.000000110 0.000000783 7 7 -0.000000120 0.000000166 0.000000785 8 7 -0.000000081 -0.000000124 -0.000000314 9 7 -0.000000433 -0.000001263 -0.000000670 10 6 0.000000078 -0.000000293 0.000000597 11 6 0.000000246 0.000000283 0.000000756 12 6 0.000000265 0.000000026 0.000000252 13 6 0.000000216 0.000000368 0.000000209 14 6 0.000000125 0.000000071 -0.000000106 15 6 -0.000000006 0.000000409 -0.000000289 16 6 -0.000000138 -0.000000065 -0.000000255 17 6 -0.000000120 -0.000000327 -0.000000498 18 6 -0.000000179 -0.000000526 -0.000000025 19 6 -0.000000303 -0.000001175 -0.000000575 20 6 -0.000000204 -0.000000528 -0.000000459 21 6 -0.000000262 -0.000000828 -0.000000532 22 6 -0.000000223 -0.000001026 -0.000000539 23 6 -0.000000367 -0.000000922 -0.000000445 24 6 -0.000000366 -0.000000656 -0.000000579 25 6 -0.000000151 -0.000000552 -0.000000372 26 6 0.000000223 0.000000504 0.000000135 27 6 0.000000232 0.000000570 0.000000179 28 6 0.000000212 0.000000877 0.000000174 29 6 0.000000356 0.000001001 0.000000372 30 6 0.000000258 0.000000870 0.000000453 31 6 0.000000064 0.000000723 0.000000137 32 1 0.000000059 -0.000000201 0.000000790 33 1 0.000000221 0.000000357 0.000000826 34 1 -0.000000064 -0.000000061 0.000000159 35 1 0.000000103 0.000000371 -0.000000036 36 1 -0.000000173 -0.000000603 -0.000000380 37 1 -0.000000272 -0.000000874 -0.000000369 38 1 -0.000000358 -0.000001208 -0.000000492 39 1 -0.000000216 -0.000000665 -0.000000506 40 1 -0.000000131 -0.000000356 -0.000000421 41 1 0.000000109 0.000000545 0.000000138 42 1 0.000000358 0.000001177 0.000000446 43 1 0.000000294 0.000000984 0.000000462 44 1 0.000000097 0.000000142 0.000000404 45 1 -0.000000043 -0.000000056 0.000000326 46 1 0.000000061 0.000000389 -0.000000411 47 1 0.000000040 0.000000387 -0.000000504 48 1 0.000000118 0.000000607 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000050 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 21 57 DE= -1.77D-11 DEPred=-1.65D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00321 0.00404 0.00734 Eigenvalues --- 0.00907 0.00957 0.01278 0.01447 0.01648 Eigenvalues --- 0.01804 0.01900 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02259 0.02263 0.02274 0.02294 0.02400 Eigenvalues --- 0.02436 0.02500 0.03162 0.04600 0.04738 Eigenvalues --- 0.04859 0.05010 0.05445 0.05549 0.05599 Eigenvalues --- 0.05687 0.05920 0.06172 0.06711 0.07302 Eigenvalues --- 0.07415 0.08491 0.08736 0.09791 0.12677 Eigenvalues --- 0.14971 0.15319 0.15849 0.15895 0.15945 Eigenvalues --- 0.15974 0.16000 0.16003 0.16009 0.16010 Eigenvalues --- 0.16022 0.16075 0.16155 0.16878 0.18231 Eigenvalues --- 0.19072 0.19476 0.20818 0.21685 0.22115 Eigenvalues --- 0.22258 0.22898 0.23065 0.23458 0.23861 Eigenvalues --- 0.24134 0.24496 0.24789 0.24924 0.25031 Eigenvalues --- 0.25097 0.25247 0.25727 0.26178 0.26403 Eigenvalues --- 0.27312 0.27990 0.29485 0.30009 0.30733 Eigenvalues --- 0.32712 0.33463 0.34450 0.34495 0.34551 Eigenvalues --- 0.34677 0.34696 0.34809 0.34882 0.35341 Eigenvalues --- 0.35418 0.35456 0.35466 0.35497 0.35507 Eigenvalues --- 0.35675 0.35902 0.35982 0.36542 0.36899 Eigenvalues --- 0.39533 0.40755 0.41309 0.41988 0.42415 Eigenvalues --- 0.43000 0.43967 0.45501 0.45753 0.46748 Eigenvalues --- 0.46819 0.46916 0.47223 0.47621 0.47694 Eigenvalues --- 0.48086 0.48445 0.49471 0.51449 0.52237 Eigenvalues --- 0.52673 0.54198 0.54300 0.56576 0.59530 Eigenvalues --- 0.62877 0.68220 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.23067870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06597792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000019 0.000004 NO Predicted change in Energy=-8.424681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378692 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706316 12.604639 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762714 4.214034 11.975186 10 6 0 3.041594 11.794659 5.598152 11 6 0 1.484706 12.195796 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360901 7.115037 3.454435 16 6 0 -1.473502 7.892411 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694987 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114468 6.364951 10.059892 22 6 0 0.815827 5.791428 10.910034 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268805 5.362917 9.014385 25 6 0 1.328915 5.935776 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848200 6.108804 33 1 0 0.841409 12.589008 3.495943 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733394 7.070422 8.955205 37 1 0 -1.028017 6.773330 10.479557 38 1 0 0.624585 5.739860 11.976440 39 1 0 3.197504 4.971867 8.612779 40 1 0 1.520082 5.989951 7.106784 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447561 10.832061 -0.976953 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939807 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477078 6.499356 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437623 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623475 5.338838 5.635644 4.481777 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152306 9.015059 10.156672 10 C 7.200603 5.852151 6.175038 4.054934 2.080286 11 C 6.592668 4.030832 5.232576 3.793924 1.345090 12 C 4.083416 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156945 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719644 10.832600 6.077248 7.038116 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906621 5.608484 7.124750 25 C 4.977725 7.983204 8.967963 4.470134 6.101138 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984182 6.927342 6.825312 4.780876 3.122297 33 H 6.780868 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837483 37 H 4.420317 8.730379 11.362260 6.580454 7.292212 38 H 6.767612 10.808249 12.679059 7.986220 8.798242 39 H 7.118222 9.743074 9.745502 5.795175 7.449814 40 H 4.921006 7.362158 7.956840 3.617959 5.598935 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150876 2.310001 6.141867 3.358601 2.072824 45 H 3.490235 3.837739 6.765882 2.723381 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170677 47 H 3.463874 4.388758 6.571204 3.937271 5.953896 48 H 4.608625 3.471176 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165248 11.246004 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932394 0.000000 11 C 2.201813 1.320710 5.656398 11.324941 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357144 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230975 10.370673 6.482976 1.162281 9.083454 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527312 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175282 9.381425 5.086048 2.591316 8.147608 24 C 6.350495 8.512175 4.248105 3.509706 7.323603 25 C 5.516722 7.707615 2.867417 4.831874 6.624790 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405101 4.470040 5.182395 11.512817 4.780386 28 C 5.492083 5.049190 6.531706 12.827136 5.631159 29 C 6.183694 5.512568 7.205238 13.915919 6.307436 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630593 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008848 1.918665 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880996 8.917269 3.349076 7.712241 8.181608 37 H 6.897156 9.108574 4.071663 5.633649 8.099604 38 H 8.084155 10.316576 5.833853 3.489413 9.120585 39 H 6.609895 8.654985 4.888187 3.492786 7.460749 40 H 5.103524 7.185878 2.519627 5.646646 6.187536 41 H 4.193190 4.530807 4.925960 10.705737 4.579126 42 H 7.131742 6.238969 8.278720 14.917990 7.133556 43 H 6.719491 6.099574 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947300 2.986553 9.629677 6.653495 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079512 6.931706 4.176625 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363290 8.961945 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370715 6.405217 6.525330 6.142851 6.763747 22 C 9.248881 7.484371 7.591475 7.340464 7.878835 23 C 9.245333 7.672711 7.624173 7.538420 7.927533 24 C 8.354877 6.826164 6.591803 6.594008 6.867149 25 C 7.378078 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900530 34 H 4.372495 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124334 5.740305 5.872064 4.948582 5.669585 37 H 8.617696 6.560478 6.818300 6.309479 7.041300 38 H 10.089335 8.347517 8.554446 8.272134 8.857642 39 H 8.600639 7.281848 6.932491 7.069983 7.209768 40 H 6.823207 5.136265 4.616792 4.606912 4.785973 41 H 3.998286 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983547 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755064 7.924997 7.037816 8.875341 7.129690 33 H 5.723044 7.621148 7.213003 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136974 5.004842 9.877476 6.125020 45 H 2.551097 3.918043 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566089 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606957 9.361170 8.138789 7.053647 28 C 10.081867 10.990138 10.720330 9.476313 8.415473 29 C 10.842400 11.850330 11.706962 10.517741 9.375591 30 C 10.324182 11.431936 11.451326 10.356733 9.125760 31 C 8.970231 10.101686 10.182171 9.139730 7.877112 32 H 7.909150 8.356767 8.081555 7.312781 6.805706 33 H 9.096044 10.058653 10.111663 9.203644 8.147073 34 H 5.108787 6.001954 5.846324 4.728039 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393288 6.409454 42 H 11.919853 12.916813 12.744680 11.534960 10.414689 43 H 11.054070 12.214037 12.316563 11.267978 10.004393 44 H 7.091748 8.249158 8.559219 7.780419 6.544216 45 H 5.418951 6.518999 6.815084 6.093768 4.902957 46 H 6.434931 7.421302 7.300126 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120458 5.809586 48 H 7.826724 8.928720 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206130 7.217654 33 H 3.136284 3.644307 4.053005 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336887 9.143951 10.513538 11.160259 10.517635 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141685 8.176631 9.460161 10.594235 10.575125 40 H 5.886799 6.115958 7.455497 8.464836 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734629 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948893 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728330 8.546201 5.224231 5.204020 37 H 9.140560 8.371142 9.278347 5.638607 6.814368 38 H 11.037105 9.115498 10.903058 7.026462 8.939473 39 H 9.435259 7.361242 9.473861 5.014776 8.079274 40 H 7.117542 6.436934 7.552902 2.747228 5.623716 41 H 3.368710 5.271332 4.201181 3.168953 4.519356 42 H 3.389585 7.988493 4.821699 6.929528 6.058659 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247163 7.396644 6.232339 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329137 5.426685 42 H 11.086756 12.243457 13.919491 11.570092 9.483836 43 H 9.718838 11.164161 13.134051 11.538744 9.227552 44 H 6.027994 7.105905 9.058784 8.293877 6.098495 45 H 4.823531 5.523753 7.339805 6.663891 4.587508 46 H 5.805577 6.870572 8.446511 6.371673 4.036134 47 H 5.371658 6.958674 8.857628 7.539991 5.153650 48 H 6.700754 8.106610 9.918253 8.081822 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892262 6.873387 5.985405 4.909548 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899071240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000000158 -0.000000265 2 9 0.000000175 0.000000548 0.000000325 3 9 0.000000278 0.000000957 0.000000241 4 8 0.000000064 0.000000180 0.000000031 5 7 0.000000074 -0.000000044 0.000000583 6 7 0.000000000 -0.000000052 0.000000457 7 7 0.000000316 0.000000058 0.000000944 8 7 -0.000000065 -0.000000155 -0.000000287 9 7 -0.000000426 -0.000001270 -0.000000667 10 6 0.000000071 -0.000000020 0.000000708 11 6 0.000000116 0.000000164 0.000000745 12 6 0.000000023 0.000000084 0.000000340 13 6 0.000000013 0.000000231 0.000000048 14 6 0.000000030 0.000000262 -0.000000125 15 6 0.000000074 0.000000426 -0.000000337 16 6 0.000000005 -0.000000016 -0.000000143 17 6 -0.000000210 -0.000000436 -0.000000289 18 6 -0.000000143 -0.000000345 -0.000000431 19 6 -0.000000290 -0.000001169 -0.000000520 20 6 -0.000000181 -0.000000619 -0.000000359 21 6 -0.000000272 -0.000000840 -0.000000375 22 6 -0.000000373 -0.000001012 -0.000000474 23 6 -0.000000285 -0.000000958 -0.000000551 24 6 -0.000000182 -0.000000708 -0.000000481 25 6 -0.000000206 -0.000000501 -0.000000475 26 6 0.000000127 0.000000509 0.000000211 27 6 0.000000156 0.000000637 0.000000182 28 6 0.000000241 0.000000860 0.000000295 29 6 0.000000288 0.000000994 0.000000364 30 6 0.000000269 0.000000892 0.000000369 31 6 0.000000233 0.000000629 0.000000340 32 1 0.000000025 -0.000000211 0.000000760 33 1 0.000000146 0.000000365 0.000000712 34 1 -0.000000004 -0.000000005 -0.000000067 35 1 0.000000062 0.000000294 -0.000000031 36 1 -0.000000197 -0.000000563 -0.000000420 37 1 -0.000000266 -0.000000911 -0.000000393 38 1 -0.000000362 -0.000001222 -0.000000497 39 1 -0.000000222 -0.000000641 -0.000000532 40 1 -0.000000131 -0.000000317 -0.000000419 41 1 0.000000149 0.000000514 0.000000093 42 1 0.000000340 0.000001187 0.000000427 43 1 0.000000301 0.000000989 0.000000457 44 1 0.000000081 0.000000163 0.000000418 45 1 0.000000034 -0.000000133 0.000000254 46 1 0.000000025 0.000000349 -0.000000410 47 1 0.000000030 0.000000403 -0.000000483 48 1 0.000000109 0.000000609 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000457 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 0.000000030 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 21 58 DE= 1.64D-11 DEPred=-8.42D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00322 0.00404 0.00727 Eigenvalues --- 0.00904 0.00953 0.01279 0.01456 0.01650 Eigenvalues --- 0.01805 0.01900 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02259 0.02263 0.02275 0.02293 0.02395 Eigenvalues --- 0.02437 0.02500 0.03161 0.04594 0.04743 Eigenvalues --- 0.04849 0.05014 0.05433 0.05541 0.05599 Eigenvalues --- 0.05737 0.05884 0.06154 0.06711 0.07316 Eigenvalues --- 0.07374 0.08496 0.08740 0.09790 0.12680 Eigenvalues --- 0.14943 0.15326 0.15817 0.15896 0.15945 Eigenvalues --- 0.15975 0.16000 0.16003 0.16009 0.16010 Eigenvalues --- 0.16022 0.16075 0.16154 0.16891 0.18153 Eigenvalues --- 0.19103 0.19485 0.20880 0.21624 0.22113 Eigenvalues --- 0.22222 0.22881 0.23075 0.23461 0.23867 Eigenvalues --- 0.24135 0.24505 0.24794 0.24921 0.25032 Eigenvalues --- 0.25100 0.25260 0.25729 0.26178 0.26411 Eigenvalues --- 0.27332 0.27995 0.29488 0.30002 0.30740 Eigenvalues --- 0.32707 0.33457 0.34450 0.34494 0.34551 Eigenvalues --- 0.34680 0.34696 0.34814 0.34881 0.35340 Eigenvalues --- 0.35418 0.35457 0.35466 0.35498 0.35508 Eigenvalues --- 0.35676 0.35902 0.35981 0.36541 0.36846 Eigenvalues --- 0.39512 0.40791 0.41293 0.41983 0.42418 Eigenvalues --- 0.43009 0.43943 0.45501 0.45744 0.46745 Eigenvalues --- 0.46815 0.46918 0.47155 0.47618 0.47693 Eigenvalues --- 0.48087 0.48460 0.49482 0.51413 0.52226 Eigenvalues --- 0.52722 0.54224 0.54268 0.56561 0.59529 Eigenvalues --- 0.62870 0.68174 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.80706520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04660072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.576811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706339 12.604617 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975187 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484730 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108827 33 1 0 0.841444 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971926 8.612786 40 1 0 1.520107 5.990005 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348401 7 N 7.623485 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175058 4.054931 2.080287 11 C 6.592682 4.030840 5.232564 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251692 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608474 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825341 4.780876 3.122297 33 H 6.780888 3.426226 5.023111 4.279751 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837493 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745484 5.795158 7.449771 40 H 4.921008 7.362143 7.956820 3.617934 5.598886 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150893 2.309999 6.141865 3.358601 2.072825 45 H 3.490244 3.837735 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473411 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471174 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230961 10.370650 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381406 5.086049 2.591316 8.147587 24 C 6.350461 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707573 2.867415 4.831874 6.624747 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512816 4.780400 28 C 5.492102 5.049193 6.531704 12.827136 5.631177 29 C 6.183711 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084173 10.316599 5.833856 3.489412 9.120603 39 H 6.609844 8.654918 4.888184 3.492787 7.460683 40 H 5.103468 7.185812 2.519623 5.646646 6.187470 41 H 4.193209 4.530801 4.925958 10.705736 4.579139 42 H 7.131760 6.238979 8.278719 14.917990 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927537 24 C 8.354842 6.826151 6.591795 6.594008 6.867157 25 C 7.378044 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554459 8.272138 8.857639 39 H 8.600584 7.281824 6.932477 7.069981 7.209779 40 H 6.823150 5.136234 4.616772 4.606909 4.785986 41 H 3.998271 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037804 8.875311 7.129673 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136990 5.004852 9.877479 6.125028 45 H 2.551098 3.918054 3.530348 8.123074 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138779 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517732 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312730 6.805658 33 H 9.096066 10.058668 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393278 6.409443 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780409 6.544205 45 H 5.418973 6.519017 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136267 3.644279 4.052977 4.054660 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460144 10.594219 10.575110 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546221 5.224233 5.204019 37 H 9.140578 8.371168 9.278390 5.638622 6.814374 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435244 7.361168 9.473809 5.014761 8.079271 40 H 7.117525 6.436864 7.552848 2.747203 5.623711 41 H 3.368710 5.271351 4.201150 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091265 7.329119 5.426663 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718842 11.164178 13.134065 11.538730 9.227537 44 H 6.028011 7.105942 9.058810 8.293857 6.098470 45 H 4.823543 5.523789 7.339831 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540010 5.153674 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899826911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1397 612. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000172 -0.000000123 2 9 0.000000157 0.000000552 0.000000310 3 9 0.000000233 0.000000990 0.000000265 4 8 0.000000055 0.000000158 -0.000000150 5 7 -0.000000032 0.000000046 0.000000473 6 7 0.000000114 -0.000000173 0.000000747 7 7 -0.000000068 0.000000093 0.000000872 8 7 -0.000000015 -0.000000171 -0.000000272 9 7 -0.000000440 -0.000001258 -0.000000677 10 6 0.000000099 -0.000000151 0.000000550 11 6 0.000000247 0.000000315 0.000000725 12 6 0.000000201 0.000000050 0.000000273 13 6 0.000000177 0.000000303 0.000000192 14 6 0.000000111 0.000000125 -0.000000113 15 6 -0.000000003 0.000000409 -0.000000305 16 6 -0.000000164 -0.000000032 -0.000000266 17 6 -0.000000110 -0.000000349 -0.000000481 18 6 -0.000000208 -0.000000498 -0.000000052 19 6 -0.000000134 -0.000001278 -0.000000414 20 6 -0.000000198 -0.000000545 -0.000000434 21 6 -0.000000281 -0.000000809 -0.000000568 22 6 -0.000000395 -0.000000952 -0.000000466 23 6 -0.000000400 -0.000000901 -0.000000514 24 6 -0.000000305 -0.000000664 -0.000000720 25 6 -0.000000218 -0.000000517 -0.000000399 26 6 0.000000192 0.000000514 0.000000159 27 6 0.000000233 0.000000583 0.000000163 28 6 0.000000220 0.000000883 0.000000184 29 6 0.000000331 0.000000998 0.000000389 30 6 0.000000278 0.000000869 0.000000419 31 6 0.000000103 0.000000705 0.000000165 32 1 0.000000048 -0.000000219 0.000000791 33 1 0.000000202 0.000000353 0.000000820 34 1 -0.000000050 -0.000000027 0.000000071 35 1 0.000000092 0.000000356 -0.000000035 36 1 -0.000000165 -0.000000584 -0.000000404 37 1 -0.000000247 -0.000000876 -0.000000368 38 1 -0.000000338 -0.000001205 -0.000000460 39 1 -0.000000195 -0.000000693 -0.000000508 40 1 -0.000000131 -0.000000368 -0.000000409 41 1 0.000000120 0.000000537 0.000000134 42 1 0.000000354 0.000001179 0.000000446 43 1 0.000000295 0.000000982 0.000000465 44 1 0.000000095 0.000000141 0.000000405 45 1 -0.000000033 -0.000000075 0.000000324 46 1 0.000000061 0.000000375 -0.000000406 47 1 0.000000043 0.000000395 -0.000000499 48 1 0.000000117 0.000000606 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000461 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 0.000000052 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 21 59 DE= 1.05D-11 DEPred=-7.58D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00409 0.00740 Eigenvalues --- 0.00904 0.00960 0.01280 0.01448 0.01648 Eigenvalues --- 0.01805 0.01900 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02210 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02263 0.02273 0.02294 0.02402 Eigenvalues --- 0.02436 0.02500 0.03163 0.04599 0.04736 Eigenvalues --- 0.04866 0.05010 0.05443 0.05550 0.05598 Eigenvalues --- 0.05657 0.05939 0.06187 0.06711 0.07291 Eigenvalues --- 0.07417 0.08492 0.08724 0.09790 0.12675 Eigenvalues --- 0.14944 0.15316 0.15861 0.15892 0.15945 Eigenvalues --- 0.15975 0.16000 0.16004 0.16009 0.16011 Eigenvalues --- 0.16022 0.16079 0.16154 0.16887 0.18257 Eigenvalues --- 0.19059 0.19477 0.20758 0.21680 0.22112 Eigenvalues --- 0.22263 0.22879 0.23063 0.23462 0.23856 Eigenvalues --- 0.24127 0.24508 0.24789 0.24918 0.25031 Eigenvalues --- 0.25104 0.25248 0.25726 0.26194 0.26393 Eigenvalues --- 0.27307 0.28013 0.29487 0.30008 0.30732 Eigenvalues --- 0.32726 0.33473 0.34450 0.34498 0.34549 Eigenvalues --- 0.34683 0.34697 0.34807 0.34860 0.35340 Eigenvalues --- 0.35418 0.35457 0.35471 0.35497 0.35508 Eigenvalues --- 0.35676 0.35905 0.35985 0.36524 0.36888 Eigenvalues --- 0.39523 0.40817 0.41363 0.42128 0.42416 Eigenvalues --- 0.42991 0.44057 0.45493 0.45648 0.46735 Eigenvalues --- 0.46851 0.46918 0.47202 0.47615 0.47685 Eigenvalues --- 0.48088 0.48476 0.49419 0.51432 0.52210 Eigenvalues --- 0.52675 0.54198 0.54292 0.56584 0.59507 Eigenvalues --- 0.62784 0.68208 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.44718544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04823052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.538674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974938 6.691586 2 9 0 -2.003626 10.810984 2.800687 3 9 0 2.378695 9.373299 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956960 7 7 0 2.706307 12.604647 4.562066 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762711 4.214030 11.975187 10 6 0 3.041592 11.794663 5.598148 11 6 0 1.484698 12.195803 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339797 4.376189 15 6 0 -1.360898 7.115034 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183343 7.278055 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694984 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114463 6.364962 10.059893 22 6 0 0.815831 5.791439 10.910036 23 6 0 2.015226 5.285467 10.389868 24 6 0 2.268798 5.362903 9.014384 25 6 0 1.328909 5.935763 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848204 6.108796 33 1 0 0.841397 12.589017 3.495951 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971951 4.139190 36 1 0 -2.733393 7.070426 8.955206 37 1 0 -1.028007 6.773351 10.479559 38 1 0 0.624594 5.739880 11.976443 39 1 0 3.197494 4.971843 8.612777 40 1 0 1.520072 5.989930 7.106782 41 1 0 1.956584 8.684927 2.416849 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939809 11.085910 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477075 6.499354 3.636592 47 1 0 -2.252735 6.509386 3.634590 48 1 0 -1.361418 7.422657 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437620 3.888976 5.596775 2.839475 0.000000 6 N 5.918183 5.188615 6.204021 3.084467 1.348401 7 N 7.623472 5.338834 5.635645 4.481782 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368714 9 N 9.343694 12.686288 13.152308 9.015060 10.156676 10 C 7.200602 5.852148 6.175031 4.054935 2.080286 11 C 6.592663 4.030829 5.232580 3.793930 1.345090 12 C 4.083412 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807956 5.596437 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913608 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251696 7.980687 9.156949 20 C 3.980199 7.628676 9.475722 4.753257 6.040097 21 C 4.696307 8.719640 10.832598 6.077244 7.038109 22 C 6.070203 9.945185 11.629831 6.963823 7.947068 23 C 6.760149 10.211669 11.211528 6.766887 7.989242 24 C 6.292574 9.302969 9.906625 5.608488 7.124761 25 C 4.977725 7.983208 8.967968 4.470139 6.101149 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597728 1.353304 4.065543 3.683143 3.682946 32 H 7.984182 6.927339 6.825302 4.780876 3.122297 33 H 6.780861 3.426214 5.023154 4.279781 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238952 10.602546 6.042802 6.837480 37 H 4.420318 8.730371 11.362255 6.580448 7.292197 38 H 6.767613 10.808243 12.679056 7.986216 8.798233 39 H 7.118221 9.743080 9.745510 5.795183 7.449831 40 H 4.921005 7.362164 7.956848 3.617970 5.598954 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444101 44 H 4.150870 2.310001 6.141867 3.358601 2.072824 45 H 3.490232 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473419 2.616816 5.170677 47 H 3.463878 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429352 6.418968 0.000000 9 N 9.165254 11.246013 7.628085 0.000000 10 C 1.320725 1.357187 5.721063 9.932403 0.000000 11 C 2.201814 1.320710 5.656401 11.324948 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971336 17 C 6.012182 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230981 10.370682 6.482977 1.162281 9.083463 20 C 5.612504 7.850220 2.461056 5.390268 6.832299 21 C 6.527307 8.781602 3.730560 4.829838 7.703863 22 C 7.251711 9.502128 4.874918 3.508114 8.319186 23 C 7.175287 9.381433 5.086048 2.591316 8.147616 24 C 6.350509 8.512192 4.248106 3.509707 7.323620 25 C 5.516736 7.707632 2.867418 4.831874 6.624807 26 C 4.029899 4.367322 4.424534 11.343388 4.657588 27 C 4.405095 4.470041 5.182395 11.512818 4.780381 28 C 5.492075 5.049190 6.531707 12.827138 5.631152 29 C 6.183687 5.512566 7.205238 13.915921 6.307430 30 C 5.923172 5.425250 6.685441 13.785935 6.214353 31 C 4.914938 4.873019 5.359981 12.565628 5.439384 32 H 2.099875 2.149909 6.339088 9.630604 1.081780 33 H 3.230547 2.148194 6.152340 12.270775 3.145010 34 H 3.233824 5.008853 1.918666 8.161367 4.367774 35 H 5.082276 6.128903 3.320838 10.942390 6.139608 36 H 6.880997 8.917265 3.349076 7.712240 8.181607 37 H 6.897144 9.108558 4.071662 5.633650 8.099591 38 H 8.084147 10.316567 5.833852 3.489413 9.120577 39 H 6.609914 8.655012 4.888188 3.492786 7.460775 40 H 5.103546 7.185904 2.519629 5.646647 6.187562 41 H 4.193183 4.530811 4.925961 10.705738 4.579122 42 H 7.131735 6.238966 8.278720 14.917992 7.133549 43 H 6.719486 6.099569 7.445999 14.697895 6.984747 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629792 6.947304 2.986551 9.629676 6.653496 47 H 6.630695 7.912302 3.468100 10.536594 7.734313 48 H 6.079509 6.931708 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204848 4.782257 4.812764 3.912265 4.670031 18 C 6.663249 4.379508 4.265999 3.667915 4.343604 19 C 10.363296 8.961945 8.923800 8.915194 9.256438 20 C 7.376896 5.359673 5.278812 4.930375 5.474304 21 C 8.370707 6.405209 6.525326 6.142850 6.763749 22 C 9.248876 7.484365 7.591472 7.340463 7.878836 23 C 9.245337 7.672711 7.624174 7.538420 7.927533 24 C 8.354891 6.826170 6.591807 6.594009 6.867147 25 C 7.378092 5.627207 5.336135 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848246 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212137 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372500 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124329 5.740301 5.872063 4.948582 5.669587 37 H 8.617680 6.560464 6.818292 6.309477 7.041303 38 H 10.089325 8.347508 8.554441 8.272133 8.857644 39 H 8.600661 7.281858 6.932498 7.069985 7.209765 40 H 6.823230 5.136278 4.616801 4.606914 4.785969 41 H 3.998292 3.821011 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288325 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858105 8.746119 29 C 6.573578 8.983547 8.547984 12.907241 9.543143 30 C 5.868355 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606917 11.485193 7.761881 32 H 6.755066 7.924999 7.037820 8.875352 7.129696 33 H 5.723044 7.621143 7.213002 11.279489 8.074446 34 H 2.433736 4.182067 3.166857 7.099152 3.777696 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772831 8.661209 13.620063 9.866841 44 H 3.380935 5.136969 5.004839 9.877476 6.125017 45 H 2.551097 3.918039 3.530339 8.123072 4.475484 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480959 4.392637 9.427236 5.577713 48 H 3.434260 5.704089 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028007 7.919020 6.708085 27 C 8.699060 9.606955 9.361171 8.138793 7.053652 28 C 10.081864 10.990136 10.720332 9.476317 8.415478 29 C 10.842397 11.850328 11.706963 10.517745 9.375595 30 C 10.324178 11.431933 11.451326 10.356737 9.125764 31 C 8.970227 10.101683 10.182171 9.139733 7.877116 32 H 7.909147 8.356766 8.081565 7.312801 6.805725 33 H 9.096036 10.058647 10.111667 9.203657 8.147086 34 H 5.108785 6.001952 5.846325 4.728043 3.535716 35 H 6.800742 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393293 6.409459 42 H 11.919850 12.916811 12.744681 11.534965 10.414693 43 H 11.054066 12.214034 12.316563 11.267981 10.004396 44 H 7.091739 8.249151 8.559217 7.780423 6.544220 45 H 5.418942 6.518992 6.815083 6.093773 4.902963 46 H 6.434932 7.421303 7.300125 6.144265 4.914782 47 H 6.773299 7.928661 8.083765 7.120454 5.809582 48 H 7.826725 8.928721 8.928240 7.816230 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217647 33 H 3.136291 3.644317 4.053015 4.054687 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023718 9.207845 37 H 8.336880 9.143945 10.513532 11.160253 10.517628 38 H 10.053578 10.631702 12.017009 12.847746 12.383264 39 H 8.141692 8.176639 9.460169 10.594242 10.575132 40 H 5.886807 6.115967 7.455506 8.464843 8.307029 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133840 5.429307 46 H 3.321233 3.652127 4.734631 5.440587 5.223462 47 H 4.004872 4.723969 5.637177 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999040 4.948899 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546194 5.224231 5.204020 37 H 9.140553 8.371130 9.278330 5.638602 6.814365 38 H 11.037100 9.115491 10.903046 7.026458 8.939472 39 H 9.435265 7.361270 9.473882 5.014783 8.079276 40 H 7.117549 6.436962 7.552923 2.747239 5.623718 41 H 3.368710 5.271325 4.201192 3.168953 4.519356 42 H 3.389584 7.988483 4.821706 6.929528 6.058659 43 H 2.135534 8.008313 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551827 3.022916 46 H 4.247165 7.396644 6.232346 2.647488 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514064 48 H 3.065150 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807337 10.091250 7.329145 5.426695 42 H 11.086756 12.243451 13.919487 11.570099 9.483844 43 H 9.718836 11.164153 13.134046 11.538750 9.227559 44 H 6.027988 7.105891 9.058773 8.293886 6.098505 45 H 4.823527 5.523738 7.339795 6.663900 4.587520 46 H 5.805579 6.870575 8.446513 6.371669 4.036128 47 H 5.371662 6.958681 8.857633 7.539985 5.153642 48 H 6.700756 8.106611 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491017 6.396258 6.058949 4.762471 4.400699 47 H 4.892263 6.873389 5.985406 4.909547 4.820882 48 H 3.550011 5.132249 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898415341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000137 -0.000000294 2 9 0.000000201 0.000000539 0.000000312 3 9 0.000000281 0.000000958 0.000000228 4 8 0.000000073 0.000000225 -0.000000043 5 7 0.000000208 -0.000000031 0.000000599 6 7 -0.000000104 0.000000021 0.000000459 7 7 0.000000324 0.000000138 0.000000866 8 7 -0.000000137 -0.000000130 -0.000000275 9 7 -0.000000438 -0.000001267 -0.000000677 10 6 0.000000065 -0.000000150 0.000000758 11 6 0.000000012 0.000000105 0.000000763 12 6 0.000000037 0.000000108 0.000000335 13 6 0.000000010 0.000000268 0.000000008 14 6 0.000000042 0.000000212 -0.000000136 15 6 0.000000084 0.000000432 -0.000000330 16 6 0.000000010 -0.000000042 -0.000000073 17 6 -0.000000192 -0.000000450 -0.000000265 18 6 -0.000000050 -0.000000334 -0.000000521 19 6 -0.000000352 -0.000001122 -0.000000574 20 6 -0.000000165 -0.000000621 -0.000000399 21 6 -0.000000237 -0.000000857 -0.000000357 22 6 -0.000000287 -0.000001053 -0.000000511 23 6 -0.000000295 -0.000000951 -0.000000574 24 6 -0.000000213 -0.000000702 -0.000000382 25 6 -0.000000216 -0.000000503 -0.000000443 26 6 0.000000138 0.000000495 0.000000199 27 6 0.000000131 0.000000640 0.000000212 28 6 0.000000252 0.000000839 0.000000311 29 6 0.000000310 0.000001002 0.000000340 30 6 0.000000236 0.000000904 0.000000397 31 6 0.000000216 0.000000613 0.000000360 32 1 0.000000061 -0.000000195 0.000000771 33 1 0.000000171 0.000000365 0.000000721 34 1 -0.000000021 -0.000000059 0.000000032 35 1 0.000000067 0.000000297 -0.000000029 36 1 -0.000000236 -0.000000574 -0.000000390 37 1 -0.000000293 -0.000000914 -0.000000384 38 1 -0.000000366 -0.000001227 -0.000000517 39 1 -0.000000238 -0.000000625 -0.000000529 40 1 -0.000000124 -0.000000315 -0.000000416 41 1 0.000000137 0.000000520 0.000000085 42 1 0.000000340 0.000001188 0.000000418 43 1 0.000000300 0.000000991 0.000000447 44 1 0.000000087 0.000000161 0.000000436 45 1 0.000000057 -0.000000133 0.000000224 46 1 0.000000016 0.000000359 -0.000000415 47 1 0.000000026 0.000000398 -0.000000486 48 1 0.000000109 0.000000614 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000458 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 0.000000042 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 21 60 DE= -8.64D-12 DEPred=-1.54D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00332 0.00408 0.00728 Eigenvalues --- 0.00903 0.00953 0.01276 0.01460 0.01650 Eigenvalues --- 0.01805 0.01900 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02263 0.02276 0.02293 0.02397 Eigenvalues --- 0.02437 0.02500 0.03161 0.04589 0.04743 Eigenvalues --- 0.04854 0.05015 0.05433 0.05540 0.05598 Eigenvalues --- 0.05745 0.05882 0.06157 0.06709 0.07322 Eigenvalues --- 0.07361 0.08499 0.08722 0.09788 0.12680 Eigenvalues --- 0.14932 0.15333 0.15795 0.15896 0.15949 Eigenvalues --- 0.15977 0.16000 0.16004 0.16009 0.16010 Eigenvalues --- 0.16022 0.16077 0.16156 0.16901 0.18144 Eigenvalues --- 0.19102 0.19470 0.20864 0.21598 0.22111 Eigenvalues --- 0.22203 0.22869 0.23073 0.23464 0.23866 Eigenvalues --- 0.24136 0.24496 0.24795 0.24919 0.25033 Eigenvalues --- 0.25107 0.25264 0.25728 0.26194 0.26412 Eigenvalues --- 0.27332 0.28023 0.29487 0.29997 0.30746 Eigenvalues --- 0.32701 0.33443 0.34450 0.34493 0.34550 Eigenvalues --- 0.34685 0.34699 0.34818 0.34877 0.35340 Eigenvalues --- 0.35418 0.35457 0.35472 0.35498 0.35509 Eigenvalues --- 0.35676 0.35904 0.35983 0.36538 0.36818 Eigenvalues --- 0.39511 0.40794 0.41323 0.42079 0.42415 Eigenvalues --- 0.43014 0.43963 0.45500 0.45677 0.46725 Eigenvalues --- 0.46825 0.46919 0.47129 0.47620 0.47699 Eigenvalues --- 0.48087 0.48472 0.49535 0.51380 0.52203 Eigenvalues --- 0.52759 0.54230 0.54268 0.56566 0.59512 Eigenvalues --- 0.62799 0.68162 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.77723516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04573201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56699 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00002 -0.00002 1.52879 D18 -0.61695 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 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0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.537646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926791 5.956979 7 7 0 2.706339 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598166 11 6 0 1.484730 12.195780 4.270863 12 6 0 -0.111030 10.433433 5.112740 13 6 0 -0.055895 9.193768 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328930 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325413 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108828 33 1 0 0.841444 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971924 8.612787 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623485 5.338848 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592682 4.030839 5.232564 3.793907 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251694 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070202 9.945197 11.629839 6.963834 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608475 7.124725 25 C 4.977727 7.983197 8.967954 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927350 6.825342 4.780877 3.122297 33 H 6.780888 3.426226 5.023110 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679071 7.986233 8.798267 39 H 7.118224 9.743061 9.745486 5.795159 7.449773 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150892 2.309998 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612492 7.850206 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381407 5.086049 2.591316 8.147588 24 C 6.350463 8.512131 4.248104 3.509707 7.323559 25 C 5.516689 7.707574 2.867415 4.831875 6.624748 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531704 12.827137 5.631178 29 C 6.183711 5.512577 7.205237 13.915920 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654920 4.888185 3.492787 7.460686 40 H 5.103470 7.185813 2.519623 5.646647 6.187471 41 H 4.193210 4.530802 4.925958 10.705738 4.579140 42 H 7.131761 6.238979 8.278719 14.917991 7.133577 43 H 6.719502 6.099587 7.446000 14.697895 6.984769 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672714 7.624175 7.538422 7.927537 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378045 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600586 7.281825 6.932478 7.069981 7.209779 40 H 6.823152 5.136235 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875313 7.129673 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136990 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028008 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990146 10.720330 9.476304 8.415464 29 C 10.842409 11.850338 11.706963 10.517733 9.375582 30 C 10.324191 11.431945 11.451327 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356766 8.081530 7.312732 6.805659 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393279 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615751 6.440143 7.206155 7.217674 33 H 3.136267 3.644279 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631719 12.017025 12.847764 12.383282 39 H 8.141671 8.176616 9.460146 10.594220 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925205 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546221 5.224233 5.204019 37 H 9.140578 8.371167 9.278391 5.638623 6.814373 38 H 11.037118 9.115512 10.903087 7.026473 8.939477 39 H 9.435245 7.361170 9.473811 5.014763 8.079271 40 H 7.117526 6.436866 7.552850 2.747204 5.623712 41 H 3.368710 5.271353 4.201150 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919504 11.570078 9.483819 43 H 9.718841 11.164178 13.134065 11.538731 9.227537 44 H 6.028010 7.105942 9.058810 8.293858 6.098471 45 H 4.823542 5.523789 7.339831 6.663870 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899553167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1281 220. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000179 -0.000000104 2 9 0.000000164 0.000000552 0.000000297 3 9 0.000000225 0.000000994 0.000000261 4 8 0.000000056 0.000000172 -0.000000227 5 7 -0.000000038 0.000000056 0.000000467 6 7 0.000000123 -0.000000117 0.000000784 7 7 -0.000000126 0.000000157 0.000000788 8 7 -0.000000071 -0.000000131 -0.000000306 9 7 -0.000000421 -0.000001270 -0.000000660 10 6 0.000000083 -0.000000281 0.000000595 11 6 0.000000249 0.000000290 0.000000752 12 6 0.000000260 0.000000029 0.000000254 13 6 0.000000215 0.000000360 0.000000210 14 6 0.000000122 0.000000073 -0.000000105 15 6 -0.000000005 0.000000412 -0.000000290 16 6 -0.000000150 -0.000000057 -0.000000256 17 6 -0.000000116 -0.000000329 -0.000000499 18 6 -0.000000182 -0.000000526 -0.000000023 19 6 -0.000000303 -0.000001176 -0.000000575 20 6 -0.000000202 -0.000000531 -0.000000457 21 6 -0.000000268 -0.000000823 -0.000000540 22 6 -0.000000254 -0.000001014 -0.000000521 23 6 -0.000000354 -0.000000929 -0.000000437 24 6 -0.000000353 -0.000000657 -0.000000610 25 6 -0.000000162 -0.000000547 -0.000000377 26 6 0.000000221 0.000000504 0.000000139 27 6 0.000000233 0.000000571 0.000000177 28 6 0.000000214 0.000000879 0.000000172 29 6 0.000000352 0.000001000 0.000000376 30 6 0.000000261 0.000000869 0.000000450 31 6 0.000000069 0.000000723 0.000000137 32 1 0.000000060 -0.000000203 0.000000791 33 1 0.000000221 0.000000354 0.000000828 34 1 -0.000000061 -0.000000058 0.000000149 35 1 0.000000102 0.000000368 -0.000000036 36 1 -0.000000172 -0.000000602 -0.000000384 37 1 -0.000000270 -0.000000875 -0.000000371 38 1 -0.000000356 -0.000001208 -0.000000492 39 1 -0.000000216 -0.000000666 -0.000000505 40 1 -0.000000131 -0.000000356 -0.000000418 41 1 0.000000111 0.000000544 0.000000139 42 1 0.000000357 0.000001177 0.000000447 43 1 0.000000295 0.000000983 0.000000463 44 1 0.000000097 0.000000141 0.000000404 45 1 -0.000000042 -0.000000057 0.000000327 46 1 0.000000061 0.000000388 -0.000000410 47 1 0.000000040 0.000000388 -0.000000504 48 1 0.000000118 0.000000607 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000462 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 0.000000050 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 21 61 DE= 9.09D-13 DEPred=-1.54D-11 R=-5.91D-02 Trust test=-5.91D-02 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00404 0.00733 Eigenvalues --- 0.00900 0.00957 0.01280 0.01451 0.01649 Eigenvalues --- 0.01805 0.01900 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02263 0.02275 0.02294 0.02400 Eigenvalues --- 0.02436 0.02500 0.03163 0.04599 0.04739 Eigenvalues --- 0.04861 0.05010 0.05446 0.05549 0.05599 Eigenvalues --- 0.05693 0.05923 0.06175 0.06710 0.07315 Eigenvalues --- 0.07415 0.08492 0.08735 0.09795 0.12679 Eigenvalues --- 0.14960 0.15324 0.15860 0.15894 0.15948 Eigenvalues --- 0.15976 0.16000 0.16004 0.16010 0.16011 Eigenvalues --- 0.16022 0.16080 0.16158 0.16893 0.18231 Eigenvalues --- 0.19080 0.19483 0.20833 0.21670 0.22114 Eigenvalues --- 0.22252 0.22886 0.23065 0.23462 0.23858 Eigenvalues --- 0.24131 0.24500 0.24794 0.24921 0.25033 Eigenvalues --- 0.25109 0.25253 0.25727 0.26201 0.26400 Eigenvalues --- 0.27318 0.28033 0.29489 0.30026 0.30738 Eigenvalues --- 0.32735 0.33451 0.34450 0.34496 0.34549 Eigenvalues --- 0.34688 0.34698 0.34810 0.34862 0.35342 Eigenvalues --- 0.35418 0.35457 0.35472 0.35498 0.35510 Eigenvalues --- 0.35676 0.35907 0.35985 0.36530 0.36893 Eigenvalues --- 0.39531 0.40733 0.41382 0.42121 0.42416 Eigenvalues --- 0.43001 0.44031 0.45500 0.45720 0.46743 Eigenvalues --- 0.46836 0.46918 0.47226 0.47626 0.47698 Eigenvalues --- 0.48087 0.48483 0.49484 0.51452 0.52233 Eigenvalues --- 0.52673 0.54208 0.54307 0.56595 0.59533 Eigenvalues --- 0.62814 0.68219 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.18791223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06473696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.566622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974937 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378692 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956965 7 7 0 2.706316 12.604639 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762714 4.214034 11.975186 10 6 0 3.041594 11.794659 5.598152 11 6 0 1.484706 12.195796 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360901 7.115037 3.454435 16 6 0 -1.473502 7.892411 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694987 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114468 6.364951 10.059892 22 6 0 0.815827 5.791429 10.910034 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268805 5.362916 9.014385 25 6 0 1.328915 5.935776 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660367 29 6 0 0.325420 10.512477 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848200 6.108803 33 1 0 0.841409 12.589008 3.495943 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733394 7.070422 8.955205 37 1 0 -1.028017 6.773330 10.479557 38 1 0 0.624585 5.739860 11.976440 39 1 0 3.197504 4.971866 8.612779 40 1 0 1.520082 5.989951 7.106784 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447561 10.832061 -0.976953 43 1 0 -1.582525 11.482808 0.372538 44 1 0 -0.939807 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477078 6.499356 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204029 3.084469 1.348401 7 N 7.623475 5.338838 5.635644 4.481777 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152306 9.015059 10.156672 10 C 7.200603 5.852151 6.175037 4.054934 2.080286 11 C 6.592668 4.030832 5.232576 3.793924 1.345090 12 C 4.083416 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156946 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719644 10.832600 6.077248 7.038116 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906621 5.608484 7.124750 25 C 4.977725 7.983204 8.967963 4.470134 6.101138 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984182 6.927342 6.825311 4.780876 3.122297 33 H 6.780868 3.426217 5.023143 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730379 11.362260 6.580454 7.292212 38 H 6.767612 10.808249 12.679059 7.986220 8.798243 39 H 7.118222 9.743074 9.745502 5.795175 7.449814 40 H 4.921006 7.362158 7.956840 3.617959 5.598935 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118053 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150876 2.310001 6.141867 3.358601 2.072824 45 H 3.490235 3.837739 6.765882 2.723381 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170677 47 H 3.463874 4.388758 6.571204 3.937271 5.953896 48 H 4.608625 3.471176 4.877811 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165249 11.246004 7.628085 0.000000 10 C 1.320725 1.357187 5.721060 9.932394 0.000000 11 C 2.201814 1.320710 5.656398 11.324942 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352871 1.377458 6.859067 6.529223 19 C 8.230976 10.370674 6.482977 1.162281 9.083454 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527312 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175282 9.381426 5.086048 2.591316 8.147608 24 C 6.350496 8.512175 4.248105 3.509706 7.323603 25 C 5.516723 7.707616 2.867417 4.831874 6.624791 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405101 4.470040 5.182395 11.512817 4.780386 28 C 5.492083 5.049190 6.531706 12.827137 5.631158 29 C 6.183693 5.512568 7.205238 13.915919 6.307436 30 C 5.923177 5.425254 6.685441 13.785935 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630594 1.081780 33 H 3.230547 2.148194 6.152338 12.270770 3.145010 34 H 3.233824 5.008848 1.918666 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897157 9.108574 4.071663 5.633649 8.099604 38 H 8.084155 10.316577 5.833853 3.489413 9.120585 39 H 6.609895 8.654986 4.888187 3.492786 7.460749 40 H 5.103525 7.185879 2.519627 5.646646 6.187536 41 H 4.193190 4.530807 4.925960 10.705737 4.579125 42 H 7.131742 6.238969 8.278720 14.917990 7.133556 43 H 6.719491 6.099573 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947300 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079512 6.931706 4.176625 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363290 8.961945 8.923799 8.915194 9.256439 20 C 7.376895 5.359675 5.278813 4.930374 5.474304 21 C 8.370715 6.405217 6.525330 6.142851 6.763747 22 C 9.248881 7.484371 7.591475 7.340464 7.878835 23 C 9.245333 7.672711 7.624173 7.538420 7.927533 24 C 8.354877 6.826164 6.591803 6.594008 6.867149 25 C 7.378078 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360858 4.392171 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900531 34 H 4.372495 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124334 5.740305 5.872064 4.948582 5.669585 37 H 8.617696 6.560478 6.818300 6.309479 7.041300 38 H 10.089335 8.347517 8.554446 8.272134 8.857642 39 H 8.600639 7.281848 6.932491 7.069983 7.209768 40 H 6.823208 5.136265 4.616792 4.606912 4.785973 41 H 3.998286 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172840 6.060034 43 H 5.011314 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755064 7.924998 7.037817 8.875342 7.129691 33 H 5.723044 7.621148 7.213003 11.279484 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136974 5.004842 9.877477 6.125020 45 H 2.551097 3.918043 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566089 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606957 9.361170 8.138789 7.053647 28 C 10.081867 10.990138 10.720330 9.476313 8.415474 29 C 10.842400 11.850330 11.706962 10.517741 9.375591 30 C 10.324182 11.431936 11.451326 10.356733 9.125760 31 C 8.970231 10.101686 10.182171 9.139730 7.877112 32 H 7.909150 8.356767 8.081556 7.312782 6.805707 33 H 9.096044 10.058653 10.111663 9.203644 8.147074 34 H 5.108787 6.001954 5.846324 4.728039 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393288 6.409454 42 H 11.919853 12.916813 12.744680 11.534960 10.414689 43 H 11.054070 12.214037 12.316563 11.267978 10.004393 44 H 7.091748 8.249158 8.559218 7.780419 6.544215 45 H 5.418951 6.518999 6.815084 6.093768 4.902957 46 H 6.434931 7.421302 7.300126 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120458 5.809586 48 H 7.826724 8.928720 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206129 7.217654 33 H 3.136285 3.644307 4.053005 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336887 9.143951 10.513537 11.160259 10.517635 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141685 8.176631 9.460161 10.594235 10.575125 40 H 5.886799 6.115958 7.455497 8.464836 8.307022 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734629 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948893 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728331 8.546201 5.224231 5.204020 37 H 9.140560 8.371142 9.278347 5.638607 6.814368 38 H 11.037105 9.115499 10.903058 7.026462 8.939473 39 H 9.435259 7.361242 9.473861 5.014776 8.079275 40 H 7.117542 6.436935 7.552902 2.747228 5.623716 41 H 3.368710 5.271331 4.201181 3.168953 4.519356 42 H 3.389584 7.988492 4.821699 6.929528 6.058659 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247163 7.396644 6.232339 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329137 5.426685 42 H 11.086756 12.243457 13.919491 11.570092 9.483836 43 H 9.718838 11.164160 13.134051 11.538744 9.227552 44 H 6.027994 7.105905 9.058784 8.293878 6.098495 45 H 4.823531 5.523753 7.339805 6.663891 4.587508 46 H 5.805577 6.870572 8.446511 6.371673 4.036134 47 H 5.371658 6.958674 8.857628 7.539991 5.153650 48 H 6.700754 8.106610 9.918253 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892262 6.873387 5.985405 4.909548 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898915160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1331 708. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000153 -0.000000270 2 9 0.000000178 0.000000547 0.000000324 3 9 0.000000280 0.000000957 0.000000239 4 8 0.000000064 0.000000181 0.000000032 5 7 0.000000087 -0.000000047 0.000000591 6 7 -0.000000010 -0.000000045 0.000000446 7 7 0.000000327 0.000000068 0.000000940 8 7 -0.000000075 -0.000000151 -0.000000287 9 7 -0.000000425 -0.000001271 -0.000000667 10 6 0.000000068 -0.000000030 0.000000716 11 6 0.000000103 0.000000154 0.000000748 12 6 0.000000023 0.000000087 0.000000342 13 6 0.000000011 0.000000233 0.000000043 14 6 0.000000030 0.000000265 -0.000000125 15 6 0.000000075 0.000000425 -0.000000337 16 6 0.000000016 -0.000000024 -0.000000137 17 6 -0.000000212 -0.000000438 -0.000000283 18 6 -0.000000135 -0.000000340 -0.000000450 19 6 -0.000000324 -0.000001147 -0.000000551 20 6 -0.000000180 -0.000000619 -0.000000361 21 6 -0.000000267 -0.000000845 -0.000000361 22 6 -0.000000336 -0.000001028 -0.000000488 23 6 -0.000000280 -0.000000961 -0.000000548 24 6 -0.000000189 -0.000000711 -0.000000439 25 6 -0.000000195 -0.000000506 -0.000000473 26 6 0.000000127 0.000000509 0.000000209 27 6 0.000000152 0.000000639 0.000000185 28 6 0.000000242 0.000000857 0.000000300 29 6 0.000000289 0.000000995 0.000000360 30 6 0.000000266 0.000000894 0.000000371 31 6 0.000000235 0.000000625 0.000000346 32 1 0.000000027 -0.000000209 0.000000760 33 1 0.000000147 0.000000366 0.000000710 34 1 -0.000000005 -0.000000005 -0.000000065 35 1 0.000000062 0.000000294 -0.000000031 36 1 -0.000000201 -0.000000563 -0.000000416 37 1 -0.000000270 -0.000000909 -0.000000392 38 1 -0.000000364 -0.000001220 -0.000000503 39 1 -0.000000228 -0.000000638 -0.000000534 40 1 -0.000000132 -0.000000316 -0.000000421 41 1 0.000000149 0.000000515 0.000000091 42 1 0.000000340 0.000001187 0.000000425 43 1 0.000000301 0.000000989 0.000000456 44 1 0.000000081 0.000000163 0.000000418 45 1 0.000000035 -0.000000134 0.000000250 46 1 0.000000024 0.000000350 -0.000000411 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000609 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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 21 62 DE= -6.05D-11 DEPred=-8.57D-12 R= 7.06D+00 Trust test= 7.06D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00205 0.00315 0.00323 0.00404 0.00726 Eigenvalues --- 0.00897 0.00953 0.01281 0.01460 0.01651 Eigenvalues --- 0.01805 0.01900 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02263 0.02276 0.02293 0.02395 Eigenvalues --- 0.02437 0.02500 0.03162 0.04593 0.04745 Eigenvalues --- 0.04851 0.05014 0.05434 0.05541 0.05598 Eigenvalues --- 0.05744 0.05886 0.06157 0.06710 0.07329 Eigenvalues --- 0.07374 0.08497 0.08740 0.09794 0.12682 Eigenvalues --- 0.14933 0.15332 0.15825 0.15894 0.15948 Eigenvalues --- 0.15976 0.16000 0.16004 0.16010 0.16010 Eigenvalues --- 0.16022 0.16079 0.16155 0.16906 0.18150 Eigenvalues --- 0.19112 0.19487 0.20895 0.21610 0.22111 Eigenvalues --- 0.22216 0.22875 0.23073 0.23465 0.23863 Eigenvalues --- 0.24134 0.24506 0.24797 0.24919 0.25034 Eigenvalues --- 0.25113 0.25267 0.25729 0.26199 0.26407 Eigenvalues --- 0.27338 0.28038 0.29491 0.30019 0.30745 Eigenvalues --- 0.32729 0.33444 0.34450 0.34495 0.34550 Eigenvalues --- 0.34689 0.34698 0.34817 0.34861 0.35341 Eigenvalues --- 0.35418 0.35457 0.35472 0.35499 0.35510 Eigenvalues --- 0.35677 0.35907 0.35984 0.36531 0.36838 Eigenvalues --- 0.39518 0.40720 0.41367 0.42094 0.42419 Eigenvalues --- 0.43014 0.43988 0.45500 0.45721 0.46745 Eigenvalues --- 0.46834 0.46919 0.47154 0.47627 0.47700 Eigenvalues --- 0.48088 0.48499 0.49509 0.51420 0.52226 Eigenvalues --- 0.52724 0.54240 0.54275 0.56580 0.59533 Eigenvalues --- 0.62814 0.68175 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.83530561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04664080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 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0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000019 0.000004 NO Predicted change in Energy=-7.757537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081966 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706339 12.604617 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975188 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484730 12.195779 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059888 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268822 5.362952 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108827 33 1 0 0.841444 12.588985 3.495921 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773277 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197533 4.971926 8.612787 40 1 0 1.520107 5.990005 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204052 3.084474 1.348401 7 N 7.623485 5.338848 5.635645 4.481763 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175058 4.054931 2.080287 11 C 6.592682 4.030840 5.232564 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989232 24 C 6.292576 9.302959 9.906611 5.608474 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101110 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825341 4.780877 3.122297 33 H 6.780888 3.426226 5.023111 4.279751 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837493 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745485 5.795158 7.449771 40 H 4.921008 7.362143 7.956820 3.617934 5.598886 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150893 2.309999 6.141865 3.358601 2.072825 45 H 3.490244 3.837735 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473411 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471174 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230961 10.370650 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381405 5.086049 2.591316 8.147587 24 C 6.350461 8.512129 4.248104 3.509707 7.323557 25 C 5.516687 7.707573 2.867415 4.831875 6.624747 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512817 4.780400 28 C 5.492102 5.049193 6.531704 12.827136 5.631177 29 C 6.183711 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425264 6.685441 13.785934 6.214375 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367764 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609844 8.654918 4.888185 3.492787 7.460683 40 H 5.103468 7.185811 2.519623 5.646647 6.187469 41 H 4.193209 4.530801 4.925958 10.705737 4.579139 42 H 7.131760 6.238979 8.278719 14.917990 7.133577 43 H 6.719502 6.099587 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245320 7.672713 7.624174 7.538422 7.927538 24 C 8.354841 6.826151 6.591795 6.594008 6.867157 25 C 7.378044 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600584 7.281824 6.932477 7.069981 7.209779 40 H 6.823150 5.136234 4.616772 4.606909 4.785987 41 H 3.998271 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755057 7.924992 7.037804 8.875311 7.129673 33 H 5.723046 7.621165 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136990 5.004852 9.877479 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138779 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517732 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081528 7.312730 6.805658 33 H 9.096066 10.058668 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409443 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004386 44 H 7.091771 8.249177 8.559222 7.780409 6.544205 45 H 5.418973 6.519017 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440142 7.206154 7.217673 33 H 3.136267 3.644279 4.052977 4.054660 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141670 8.176615 9.460145 10.594219 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925206 4.234868 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546222 5.224233 5.204019 37 H 9.140578 8.371168 9.278391 5.638622 6.814374 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435244 7.361167 9.473809 5.014762 8.079271 40 H 7.117525 6.436863 7.552848 2.747202 5.623711 41 H 3.368710 5.271351 4.201150 3.168953 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801734 5.152645 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329119 5.426663 42 H 11.086757 12.243473 13.919504 11.570077 9.483819 43 H 9.718842 11.164178 13.134065 11.538730 9.227537 44 H 6.028011 7.105942 9.058810 8.293857 6.098470 45 H 4.823543 5.523789 7.339831 6.663869 4.587477 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371648 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899689639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1285 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2304 236. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000179 -0.000000121 2 9 0.000000155 0.000000552 0.000000309 3 9 0.000000233 0.000000990 0.000000265 4 8 0.000000053 0.000000159 -0.000000151 5 7 -0.000000037 0.000000027 0.000000492 6 7 0.000000111 -0.000000161 0.000000734 7 7 -0.000000047 0.000000091 0.000000888 8 7 -0.000000006 -0.000000152 -0.000000336 9 7 -0.000000373 -0.000001299 -0.000000616 10 6 0.000000098 -0.000000148 0.000000542 11 6 0.000000241 0.000000314 0.000000724 12 6 0.000000209 0.000000054 0.000000272 13 6 0.000000173 0.000000304 0.000000188 14 6 0.000000107 0.000000119 -0.000000103 15 6 -0.000000003 0.000000412 -0.000000303 16 6 -0.000000175 -0.000000029 -0.000000266 17 6 -0.000000162 -0.000000334 -0.000000480 18 6 -0.000000235 -0.000000492 -0.000000047 19 6 -0.000000545 -0.000001026 -0.000000788 20 6 -0.000000187 -0.000000548 -0.000000435 21 6 -0.000000261 -0.000000836 -0.000000443 22 6 -0.000000129 -0.000001070 -0.000000557 23 6 -0.000000261 -0.000000984 -0.000000387 24 6 -0.000000335 -0.000000694 -0.000000417 25 6 -0.000000106 -0.000000570 -0.000000400 26 6 0.000000196 0.000000513 0.000000156 27 6 0.000000229 0.000000584 0.000000166 28 6 0.000000218 0.000000883 0.000000185 29 6 0.000000332 0.000000997 0.000000389 30 6 0.000000276 0.000000869 0.000000422 31 6 0.000000109 0.000000702 0.000000164 32 1 0.000000043 -0.000000220 0.000000788 33 1 0.000000197 0.000000358 0.000000814 34 1 -0.000000046 -0.000000029 0.000000073 35 1 0.000000097 0.000000352 -0.000000034 36 1 -0.000000165 -0.000000589 -0.000000395 37 1 -0.000000270 -0.000000861 -0.000000379 38 1 -0.000000366 -0.000001183 -0.000000521 39 1 -0.000000254 -0.000000662 -0.000000526 40 1 -0.000000145 -0.000000358 -0.000000435 41 1 0.000000120 0.000000537 0.000000134 42 1 0.000000354 0.000001179 0.000000446 43 1 0.000000295 0.000000983 0.000000465 44 1 0.000000096 0.000000140 0.000000406 45 1 -0.000000034 -0.000000073 0.000000323 46 1 0.000000061 0.000000376 -0.000000408 47 1 0.000000046 0.000000395 -0.000000501 48 1 0.000000117 0.000000605 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000052 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 21 63 DE= 7.82D-11 DEPred=-7.76D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00410 0.00740 Eigenvalues --- 0.00898 0.00960 0.01283 0.01452 0.01649 Eigenvalues --- 0.01805 0.01901 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02264 0.02274 0.02294 0.02402 Eigenvalues --- 0.02436 0.02500 0.03165 0.04598 0.04738 Eigenvalues --- 0.04870 0.05011 0.05446 0.05550 0.05598 Eigenvalues --- 0.05666 0.05943 0.06185 0.06710 0.07302 Eigenvalues --- 0.07419 0.08493 0.08725 0.09795 0.12678 Eigenvalues --- 0.14939 0.15323 0.15852 0.15892 0.15947 Eigenvalues --- 0.15976 0.16000 0.16004 0.16010 0.16011 Eigenvalues --- 0.16023 0.16083 0.16153 0.16900 0.18271 Eigenvalues --- 0.19055 0.19482 0.20776 0.21693 0.22113 Eigenvalues --- 0.22265 0.22879 0.23062 0.23465 0.23855 Eigenvalues --- 0.24127 0.24511 0.24793 0.24915 0.25033 Eigenvalues --- 0.25116 0.25259 0.25725 0.26207 0.26395 Eigenvalues --- 0.27311 0.28056 0.29493 0.30026 0.30735 Eigenvalues --- 0.32753 0.33492 0.34448 0.34498 0.34548 Eigenvalues --- 0.34689 0.34698 0.34805 0.34854 0.35342 Eigenvalues --- 0.35418 0.35457 0.35468 0.35498 0.35511 Eigenvalues --- 0.35677 0.35909 0.35986 0.36516 0.36893 Eigenvalues --- 0.39557 0.40663 0.41385 0.42021 0.42420 Eigenvalues --- 0.43000 0.43994 0.45488 0.45737 0.46792 Eigenvalues --- 0.46855 0.46919 0.47186 0.47626 0.47692 Eigenvalues --- 0.48087 0.48498 0.49456 0.51463 0.52214 Eigenvalues --- 0.52678 0.54226 0.54288 0.56604 0.59514 Eigenvalues --- 0.62753 0.68197 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.58287330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04816782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65785 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91761 D31 3.03480 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13499 D33 3.04758 0.00000 0.00000 0.00001 0.00001 3.04759 D34 -1.11839 0.00000 0.00000 0.00001 0.00001 -1.11839 D35 0.99499 0.00000 0.00000 0.00001 0.00001 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14695 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 -0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01532 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96335 D59 3.05497 0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00001 -0.00001 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 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0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.588991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974938 6.691586 2 9 0 -2.003626 10.810984 2.800687 3 9 0 2.378696 9.373299 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956960 7 7 0 2.706307 12.604647 4.562066 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762711 4.214030 11.975186 10 6 0 3.041592 11.794662 5.598148 11 6 0 1.484698 12.195803 4.270877 12 6 0 -0.111032 10.433425 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339797 4.376189 15 6 0 -1.360898 7.115034 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183343 7.278055 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979412 4.694984 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114463 6.364962 10.059893 22 6 0 0.815832 5.791439 10.910036 23 6 0 2.015226 5.285467 10.389868 24 6 0 2.268798 5.362902 9.014384 25 6 0 1.328909 5.935763 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325423 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848204 6.108796 33 1 0 0.841396 12.589017 3.495951 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211838 8.971951 4.139190 36 1 0 -2.733393 7.070426 8.955206 37 1 0 -1.028006 6.773352 10.479559 38 1 0 0.624594 5.739880 11.976443 39 1 0 3.197493 4.971842 8.612777 40 1 0 1.520072 5.989929 7.106782 41 1 0 1.956584 8.684927 2.416850 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582524 11.482808 0.372539 44 1 0 -0.939809 11.085910 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477075 6.499354 3.636592 47 1 0 -2.252735 6.509386 3.634590 48 1 0 -1.361418 7.422657 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437620 3.888976 5.596775 2.839475 0.000000 6 N 5.918183 5.188615 6.204021 3.084467 1.348401 7 N 7.623472 5.338834 5.635645 4.481782 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368714 9 N 9.343693 12.686287 13.152307 9.015059 10.156675 10 C 7.200602 5.852148 6.175031 4.054935 2.080286 11 C 6.592663 4.030829 5.232580 3.793930 1.345090 12 C 4.083412 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807956 5.596437 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913608 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184336 11.569830 12.251695 7.980687 9.156948 20 C 3.980199 7.628676 9.475722 4.753256 6.040097 21 C 4.696308 8.719640 10.832597 6.077244 7.038109 22 C 6.070203 9.945185 11.629830 6.963822 7.947067 23 C 6.760149 10.211669 11.211528 6.766887 7.989242 24 C 6.292574 9.302969 9.906625 5.608488 7.124761 25 C 4.977725 7.983208 8.967968 4.470139 6.101149 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597728 1.353304 4.065543 3.683143 3.682946 32 H 7.984182 6.927339 6.825301 4.780875 3.122297 33 H 6.780861 3.426214 5.023155 4.279781 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837480 37 H 4.420318 8.730371 11.362254 6.580448 7.292197 38 H 6.767613 10.808243 12.679055 7.986215 8.798232 39 H 7.118221 9.743080 9.745510 5.795183 7.449831 40 H 4.921005 7.362165 7.956848 3.617970 5.598954 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444101 44 H 4.150870 2.310001 6.141867 3.358601 2.072824 45 H 3.490232 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473418 2.616816 5.170677 47 H 3.463878 4.388758 6.571205 3.937270 5.953896 48 H 4.608628 3.471177 4.877812 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429352 6.418968 0.000000 9 N 9.165253 11.246012 7.628085 0.000000 10 C 1.320725 1.357187 5.721063 9.932402 0.000000 11 C 2.201814 1.320710 5.656401 11.324947 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357143 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012182 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230980 10.370681 6.482976 1.162281 9.083462 20 C 5.612504 7.850219 2.461056 5.390268 6.832298 21 C 6.527306 8.781601 3.730560 4.829838 7.703863 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175287 9.381432 5.086048 2.591316 8.147615 24 C 6.350509 8.512192 4.248106 3.509706 7.323620 25 C 5.516736 7.707632 2.867418 4.831874 6.624807 26 C 4.029899 4.367322 4.424534 11.343387 4.657588 27 C 4.405094 4.470041 5.182395 11.512817 4.780381 28 C 5.492075 5.049190 6.531707 12.827137 5.631152 29 C 6.183687 5.512566 7.205238 13.915920 6.307430 30 C 5.923172 5.425250 6.685441 13.785935 6.214353 31 C 4.914938 4.873019 5.359981 12.565627 5.439384 32 H 2.099875 2.149909 6.339087 9.630603 1.081780 33 H 3.230547 2.148194 6.152340 12.270775 3.145010 34 H 3.233823 5.008853 1.918666 8.161366 4.367774 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917265 3.349076 7.712240 8.181607 37 H 6.897144 9.108558 4.071662 5.633649 8.099590 38 H 8.084146 10.316566 5.833852 3.489413 9.120576 39 H 6.609914 8.655012 4.888188 3.492785 7.460775 40 H 5.103547 7.185905 2.519629 5.646646 6.187562 41 H 4.193182 4.530811 4.925961 10.705738 4.579121 42 H 7.131735 6.238966 8.278720 14.917991 7.133549 43 H 6.719486 6.099569 7.445999 14.697894 6.984747 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629791 6.947304 2.986551 9.629676 6.653496 47 H 6.630695 7.912302 3.468100 10.536593 7.734313 48 H 6.079509 6.931708 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204847 4.782257 4.812763 3.912265 4.670031 18 C 6.663249 4.379508 4.265999 3.667915 4.343604 19 C 10.363295 8.961945 8.923799 8.915193 9.256438 20 C 7.376896 5.359673 5.278812 4.930375 5.474304 21 C 8.370707 6.405209 6.525326 6.142850 6.763749 22 C 9.248875 7.484365 7.591472 7.340463 7.878836 23 C 9.245337 7.672711 7.624173 7.538420 7.927533 24 C 8.354891 6.826170 6.591807 6.594009 6.867147 25 C 7.378092 5.627207 5.336135 5.232290 5.557639 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848247 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372500 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124329 5.740301 5.872063 4.948582 5.669587 37 H 8.617679 6.560464 6.818292 6.309477 7.041303 38 H 10.089324 8.347507 8.554441 8.272133 8.857644 39 H 8.600661 7.281859 6.932498 7.069985 7.209764 40 H 6.823231 5.136278 4.616801 4.606914 4.785968 41 H 3.998292 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606917 11.485192 7.761881 32 H 6.755066 7.924999 7.037820 8.875351 7.129696 33 H 5.723044 7.621143 7.213002 11.279488 8.074446 34 H 2.433736 4.182067 3.166857 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938794 37 H 4.826265 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638102 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380935 5.136969 5.004839 9.877475 6.125017 45 H 2.551097 3.918039 3.530339 8.123071 4.475484 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480959 4.392637 9.427235 5.577713 48 H 3.434260 5.704089 5.399930 10.234570 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028007 7.919020 6.708085 27 C 8.699059 9.606955 9.361171 8.138793 7.053652 28 C 10.081864 10.990136 10.720331 9.476317 8.415478 29 C 10.842396 11.850327 11.706963 10.517745 9.375595 30 C 10.324178 11.431933 11.451326 10.356737 9.125764 31 C 8.970227 10.101683 10.182171 9.139733 7.877116 32 H 7.909146 8.356765 8.081564 7.312801 6.805725 33 H 9.096035 10.058646 10.111667 9.203657 8.147086 34 H 5.108784 6.001952 5.846325 4.728043 3.535716 35 H 6.800742 8.070117 8.398167 7.541143 6.166374 36 H 2.928619 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044767 8.667687 7.393293 6.409459 42 H 11.919850 12.916810 12.744681 11.534964 10.414693 43 H 11.054066 12.214034 12.316563 11.267981 10.004397 44 H 7.091739 8.249151 8.559217 7.780423 6.544220 45 H 5.418942 6.518992 6.815083 6.093773 4.902963 46 H 6.434932 7.421303 7.300125 6.144265 4.914781 47 H 6.773300 7.928661 8.083764 7.120454 5.809582 48 H 7.826725 8.928721 8.928240 7.816230 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217647 33 H 3.136291 3.644318 4.053016 4.054688 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294987 8.308511 9.595730 10.023718 9.207845 37 H 8.336880 9.143945 10.513531 11.160253 10.517628 38 H 10.053578 10.631701 12.017008 12.847746 12.383263 39 H 8.141692 8.176639 9.460169 10.594242 10.575132 40 H 5.886808 6.115967 7.455506 8.464843 8.307029 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734631 5.440587 5.223462 47 H 4.004872 4.723969 5.637178 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999040 4.948899 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728331 8.546193 5.224231 5.204020 37 H 9.140553 8.371129 9.278330 5.638602 6.814365 38 H 11.037100 9.115490 10.903046 7.026458 8.939471 39 H 9.435265 7.361270 9.473882 5.014783 8.079276 40 H 7.117549 6.436962 7.552924 2.747239 5.623718 41 H 3.368710 5.271325 4.201193 3.168952 4.519356 42 H 3.389584 7.988483 4.821706 6.929528 6.058659 43 H 2.135534 8.008313 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551827 3.022916 46 H 4.247165 7.396643 6.232346 2.647487 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721183 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807337 10.091249 7.329145 5.426695 42 H 11.086756 12.243451 13.919486 11.570099 9.483844 43 H 9.718836 11.164153 13.134046 11.538750 9.227559 44 H 6.027988 7.105890 9.058773 8.293886 6.098506 45 H 4.823526 5.523738 7.339794 6.663901 4.587521 46 H 5.805579 6.870575 8.446513 6.371669 4.036128 47 H 5.371662 6.958681 8.857633 7.539985 5.153642 48 H 6.700756 8.106612 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491016 6.396258 6.058949 4.762471 4.400699 47 H 4.892263 6.873389 5.985406 4.909547 4.820882 48 H 3.550011 5.132249 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898771794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000021 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000000128 -0.000000304 2 9 0.000000206 0.000000537 0.000000313 3 9 0.000000282 0.000000958 0.000000226 4 8 0.000000081 0.000000229 -0.000000057 5 7 0.000000236 -0.000000008 0.000000577 6 7 -0.000000113 0.000000016 0.000000470 7 7 0.000000302 0.000000144 0.000000848 8 7 -0.000000145 -0.000000138 -0.000000240 9 7 -0.000000450 -0.000001260 -0.000000688 10 6 0.000000072 -0.000000162 0.000000770 11 6 0.000000001 0.000000100 0.000000770 12 6 0.000000026 0.000000104 0.000000334 13 6 0.000000009 0.000000266 0.000000007 14 6 0.000000051 0.000000218 -0.000000141 15 6 0.000000085 0.000000427 -0.000000330 16 6 0.000000010 -0.000000047 -0.000000065 17 6 -0.000000161 -0.000000459 -0.000000269 18 6 -0.000000032 -0.000000343 -0.000000512 19 6 -0.000000208 -0.000001211 -0.000000440 20 6 -0.000000173 -0.000000615 -0.000000412 21 6 -0.000000265 -0.000000839 -0.000000395 22 6 -0.000000401 -0.000001000 -0.000000483 23 6 -0.000000303 -0.000000946 -0.000000588 24 6 -0.000000213 -0.000000684 -0.000000511 25 6 -0.000000252 -0.000000482 -0.000000460 26 6 0.000000135 0.000000495 0.000000202 27 6 0.000000135 0.000000640 0.000000210 28 6 0.000000250 0.000000837 0.000000317 29 6 0.000000311 0.000001005 0.000000336 30 6 0.000000237 0.000000905 0.000000395 31 6 0.000000207 0.000000615 0.000000364 32 1 0.000000068 -0.000000194 0.000000773 33 1 0.000000180 0.000000359 0.000000729 34 1 -0.000000030 -0.000000062 0.000000048 35 1 0.000000063 0.000000301 -0.000000031 36 1 -0.000000233 -0.000000572 -0.000000394 37 1 -0.000000284 -0.000000919 -0.000000386 38 1 -0.000000366 -0.000001231 -0.000000490 39 1 -0.000000216 -0.000000635 -0.000000534 40 1 -0.000000124 -0.000000318 -0.000000402 41 1 0.000000137 0.000000521 0.000000083 42 1 0.000000339 0.000001188 0.000000419 43 1 0.000000300 0.000000990 0.000000448 44 1 0.000000084 0.000000162 0.000000433 45 1 0.000000060 -0.000000136 0.000000225 46 1 0.000000015 0.000000359 -0.000000415 47 1 0.000000024 0.000000397 -0.000000486 48 1 0.000000110 0.000000616 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000043 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 21 64 DE= -4.37D-11 DEPred=-1.59D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00332 0.00409 0.00728 Eigenvalues --- 0.00897 0.00952 0.01278 0.01464 0.01651 Eigenvalues --- 0.01805 0.01901 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02264 0.02277 0.02293 0.02397 Eigenvalues --- 0.02438 0.02500 0.03162 0.04589 0.04745 Eigenvalues --- 0.04857 0.05016 0.05435 0.05540 0.05598 Eigenvalues --- 0.05750 0.05886 0.06162 0.06708 0.07333 Eigenvalues --- 0.07361 0.08499 0.08722 0.09792 0.12684 Eigenvalues --- 0.14922 0.15338 0.15786 0.15898 0.15948 Eigenvalues --- 0.15977 0.16000 0.16003 0.16010 0.16010 Eigenvalues --- 0.16023 0.16080 0.16157 0.16915 0.18158 Eigenvalues --- 0.19107 0.19476 0.20886 0.21605 0.22112 Eigenvalues --- 0.22201 0.22874 0.23073 0.23468 0.23866 Eigenvalues --- 0.24137 0.24496 0.24799 0.24917 0.25034 Eigenvalues --- 0.25119 0.25274 0.25727 0.26214 0.26412 Eigenvalues --- 0.27333 0.28065 0.29494 0.30013 0.30749 Eigenvalues --- 0.32725 0.33458 0.34450 0.34493 0.34549 Eigenvalues --- 0.34690 0.34704 0.34821 0.34871 0.35341 Eigenvalues --- 0.35418 0.35457 0.35465 0.35498 0.35511 Eigenvalues --- 0.35678 0.35907 0.35984 0.36529 0.36823 Eigenvalues --- 0.39522 0.40738 0.41320 0.41996 0.42419 Eigenvalues --- 0.43019 0.43914 0.45497 0.45728 0.46747 Eigenvalues --- 0.46814 0.46920 0.47111 0.47628 0.47704 Eigenvalues --- 0.48087 0.48501 0.49535 0.51420 0.52222 Eigenvalues --- 0.52764 0.54252 0.54276 0.56588 0.59520 Eigenvalues --- 0.62767 0.68151 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.82538469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04528816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.543313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325413 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108827 33 1 0 0.841443 12.588986 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028041 6.773279 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612787 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686287 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251694 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608476 7.124725 25 C 4.977727 7.983198 8.967954 4.470124 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927350 6.825342 4.780877 3.122297 33 H 6.780887 3.426226 5.023111 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679071 7.986232 8.798267 39 H 7.118224 9.743061 9.745486 5.795160 7.449773 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763672 5.444109 44 H 4.150891 2.309998 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350464 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831874 6.624749 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531705 12.827137 5.631177 29 C 6.183711 5.512577 7.205237 13.915920 6.307456 30 C 5.923190 5.425264 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152333 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654921 4.888185 3.492787 7.460687 40 H 5.103471 7.185814 2.519623 5.646646 6.187472 41 H 4.193210 4.530802 4.925958 10.705738 4.579140 42 H 7.131760 6.238979 8.278719 14.917991 7.133577 43 H 6.719502 6.099587 7.446000 14.697895 6.984768 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629800 6.947294 2.986555 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961947 8.923801 8.915195 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672714 7.624175 7.538422 7.927537 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600587 7.281826 6.932478 7.069981 7.209779 40 H 6.823153 5.136236 4.616773 4.606909 4.785986 41 H 3.998271 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172838 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875313 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613750 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028008 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138781 7.053638 28 C 10.081875 10.990146 10.720331 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517734 9.375583 30 C 10.324191 11.431945 11.451327 10.356727 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081530 7.312733 6.805660 33 H 9.096066 10.058668 10.111655 9.203614 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393280 6.409445 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249177 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217673 33 H 3.136267 3.644279 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546221 5.224233 5.204019 37 H 9.140577 8.371167 9.278390 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361172 9.473812 5.014763 8.079271 40 H 7.117526 6.436867 7.552850 2.747204 5.623712 41 H 3.368710 5.271353 4.201150 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801734 5.152644 2.686787 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134064 11.538731 9.227538 44 H 6.028010 7.105941 9.058810 8.293858 6.098471 45 H 4.823542 5.523789 7.339831 6.663870 4.587479 46 H 5.805570 6.870566 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153674 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192733 6.079798 1.772981 0.000000 46 H 3.491012 6.396253 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899674080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 1517. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000000180 -0.000000104 2 9 0.000000162 0.000000553 0.000000296 3 9 0.000000225 0.000000994 0.000000260 4 8 0.000000053 0.000000170 -0.000000220 5 7 -0.000000043 0.000000045 0.000000477 6 7 0.000000118 -0.000000108 0.000000771 7 7 -0.000000108 0.000000163 0.000000789 8 7 -0.000000074 -0.000000130 -0.000000312 9 7 -0.000000428 -0.000001265 -0.000000667 10 6 0.000000081 -0.000000283 0.000000601 11 6 0.000000243 0.000000281 0.000000756 12 6 0.000000263 0.000000034 0.000000255 13 6 0.000000213 0.000000364 0.000000209 14 6 0.000000117 0.000000073 -0.000000106 15 6 -0.000000003 0.000000413 -0.000000291 16 6 -0.000000139 -0.000000057 -0.000000254 17 6 -0.000000122 -0.000000329 -0.000000492 18 6 -0.000000180 -0.000000519 -0.000000036 19 6 -0.000000311 -0.000001171 -0.000000582 20 6 -0.000000206 -0.000000531 -0.000000458 21 6 -0.000000261 -0.000000827 -0.000000525 22 6 -0.000000224 -0.000001028 -0.000000536 23 6 -0.000000363 -0.000000923 -0.000000444 24 6 -0.000000360 -0.000000658 -0.000000574 25 6 -0.000000152 -0.000000553 -0.000000376 26 6 0.000000222 0.000000502 0.000000140 27 6 0.000000228 0.000000572 0.000000181 28 6 0.000000215 0.000000879 0.000000171 29 6 0.000000352 0.000000999 0.000000376 30 6 0.000000259 0.000000870 0.000000451 31 6 0.000000075 0.000000720 0.000000138 32 1 0.000000059 -0.000000202 0.000000790 33 1 0.000000219 0.000000357 0.000000824 34 1 -0.000000056 -0.000000058 0.000000141 35 1 0.000000102 0.000000365 -0.000000035 36 1 -0.000000174 -0.000000603 -0.000000381 37 1 -0.000000272 -0.000000874 -0.000000371 38 1 -0.000000358 -0.000001207 -0.000000494 39 1 -0.000000216 -0.000000664 -0.000000507 40 1 -0.000000131 -0.000000354 -0.000000421 41 1 0.000000112 0.000000543 0.000000139 42 1 0.000000357 0.000001177 0.000000446 43 1 0.000000295 0.000000984 0.000000462 44 1 0.000000099 0.000000141 0.000000406 45 1 -0.000000042 -0.000000057 0.000000324 46 1 0.000000061 0.000000388 -0.000000410 47 1 0.000000040 0.000000388 -0.000000504 48 1 0.000000118 0.000000606 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000462 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 0.000000048 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 21 65 DE= 2.68D-11 DEPred=-1.54D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00404 0.00733 Eigenvalues --- 0.00894 0.00957 0.01282 0.01456 0.01651 Eigenvalues --- 0.01805 0.01901 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02264 0.02276 0.02294 0.02400 Eigenvalues --- 0.02436 0.02500 0.03165 0.04598 0.04741 Eigenvalues --- 0.04863 0.05011 0.05448 0.05549 0.05599 Eigenvalues --- 0.05703 0.05925 0.06177 0.06709 0.07328 Eigenvalues --- 0.07416 0.08492 0.08737 0.09799 0.12683 Eigenvalues --- 0.14954 0.15329 0.15851 0.15896 0.15948 Eigenvalues --- 0.15976 0.16000 0.16003 0.16010 0.16011 Eigenvalues --- 0.16023 0.16083 0.16161 0.16906 0.18243 Eigenvalues --- 0.19082 0.19491 0.20857 0.21679 0.22117 Eigenvalues --- 0.22252 0.22894 0.23066 0.23466 0.23858 Eigenvalues --- 0.24133 0.24502 0.24797 0.24920 0.25034 Eigenvalues --- 0.25120 0.25263 0.25726 0.26221 0.26405 Eigenvalues --- 0.27322 0.28076 0.29496 0.30041 0.30744 Eigenvalues --- 0.32760 0.33472 0.34451 0.34497 0.34548 Eigenvalues --- 0.34692 0.34706 0.34809 0.34864 0.35343 Eigenvalues --- 0.35418 0.35457 0.35463 0.35497 0.35511 Eigenvalues --- 0.35678 0.35909 0.35987 0.36519 0.36905 Eigenvalues --- 0.39518 0.40763 0.41389 0.42035 0.42418 Eigenvalues --- 0.43003 0.43964 0.45498 0.45741 0.46740 Eigenvalues --- 0.46827 0.46920 0.47209 0.47632 0.47704 Eigenvalues --- 0.48087 0.48504 0.49460 0.51488 0.52249 Eigenvalues --- 0.52680 0.54235 0.54304 0.56616 0.59541 Eigenvalues --- 0.62789 0.68201 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.99440698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06468513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.909002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974937 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378692 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706316 12.604639 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762714 4.214034 11.975186 10 6 0 3.041595 11.794658 5.598153 11 6 0 1.484707 12.195796 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694987 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059892 22 6 0 0.815827 5.791428 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268805 5.362918 9.014385 25 6 0 1.328915 5.935777 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848200 6.108804 33 1 0 0.841410 12.589008 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733394 7.070422 8.955205 37 1 0 -1.028017 6.773329 10.479557 38 1 0 0.624584 5.739859 11.976439 39 1 0 3.197505 4.971868 8.612779 40 1 0 1.520083 5.989953 7.106785 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447561 10.832060 -0.976953 43 1 0 -1.582525 11.482808 0.372538 44 1 0 -0.939806 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368712 9 N 9.343694 12.686287 13.152306 9.015059 10.156671 10 C 7.200603 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030832 5.232575 3.793923 1.345090 12 C 4.083416 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251693 7.980686 9.156945 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211669 11.211526 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124749 25 C 4.977725 7.983204 8.967963 4.470133 6.101137 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984182 6.927342 6.825312 4.780876 3.122297 33 H 6.780869 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362260 6.580455 7.292213 38 H 6.767612 10.808249 12.679059 7.986220 8.798243 39 H 7.118222 9.743073 9.745501 5.795174 7.449812 40 H 4.921006 7.362158 7.956839 3.617958 5.598933 41 H 6.556372 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150876 2.310001 6.141867 3.358601 2.072824 45 H 3.490235 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170676 47 H 3.463874 4.388758 6.571204 3.937271 5.953896 48 H 4.608625 3.471176 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165248 11.246003 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932393 0.000000 11 C 2.201813 1.320710 5.656398 11.324941 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405668 2.967811 10.007296 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230975 10.370673 6.482976 1.162281 9.083453 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527312 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175282 9.381425 5.086048 2.591316 8.147607 24 C 6.350494 8.512173 4.248105 3.509706 7.323601 25 C 5.516721 7.707614 2.867417 4.831874 6.624789 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182394 11.512816 4.780386 28 C 5.492083 5.049190 6.531706 12.827136 5.631159 29 C 6.183694 5.512568 7.205238 13.915919 6.307437 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630592 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008847 1.918665 8.161365 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897157 9.108575 4.071664 5.633649 8.099605 38 H 8.084155 10.316577 5.833853 3.489413 9.120585 39 H 6.609893 8.654983 4.888187 3.492786 7.460747 40 H 5.103523 7.185876 2.519627 5.646646 6.187534 41 H 4.193190 4.530807 4.925960 10.705736 4.579126 42 H 7.131742 6.238969 8.278720 14.917990 7.133556 43 H 6.719491 6.099574 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947300 2.986553 9.629677 6.653495 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079512 6.931706 4.176625 11.319176 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782261 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363289 8.961945 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370715 6.405217 6.525330 6.142851 6.763747 22 C 9.248881 7.484371 7.591476 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354876 6.826164 6.591803 6.594008 6.867149 25 C 7.378077 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360858 4.392171 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872064 4.948582 5.669585 37 H 8.617697 6.560479 6.818300 6.309479 7.041300 38 H 10.089336 8.347518 8.554446 8.272134 8.857642 39 H 8.600637 7.281847 6.932491 7.069983 7.209768 40 H 6.823206 5.136264 4.616792 4.606912 4.785973 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060034 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232394 6.549338 10.522920 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755064 7.924997 7.037816 8.875340 7.129690 33 H 5.723045 7.621149 7.213003 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136975 5.004843 9.877476 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566089 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606957 9.361170 8.138788 7.053647 28 C 10.081867 10.990138 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431936 11.451326 10.356733 9.125759 31 C 8.970231 10.101687 10.182171 9.139729 7.877112 32 H 7.909150 8.356767 8.081554 7.312780 6.805705 33 H 9.096045 10.058653 10.111663 9.203643 8.147073 34 H 5.108787 6.001954 5.846324 4.728039 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667685 7.393288 6.409454 42 H 11.919853 12.916813 12.744680 11.534960 10.414688 43 H 11.054070 12.214037 12.316563 11.267977 10.004393 44 H 7.091749 8.249158 8.559218 7.780418 6.544215 45 H 5.418952 6.518999 6.815084 6.093767 4.902957 46 H 6.434931 7.421302 7.300127 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206130 7.217654 33 H 3.136284 3.644306 4.053004 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336887 9.143951 10.513538 11.160260 10.517636 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141685 8.176631 9.460160 10.594234 10.575124 40 H 5.886798 6.115957 7.455496 8.464835 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234872 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728330 8.546202 5.224231 5.204020 37 H 9.140561 8.371143 9.278348 5.638607 6.814368 38 H 11.037106 9.115498 10.903058 7.026462 8.939473 39 H 9.435258 7.361239 9.473860 5.014775 8.079274 40 H 7.117541 6.436932 7.552900 2.747227 5.623716 41 H 3.368710 5.271332 4.201180 3.168953 4.519356 42 H 3.389584 7.988493 4.821699 6.929528 6.058659 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686777 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247163 7.396644 6.232339 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329136 5.426684 42 H 11.086756 12.243458 13.919491 11.570091 9.483835 43 H 9.718838 11.164161 13.134052 11.538743 9.227551 44 H 6.027995 7.105906 9.058784 8.293877 6.098494 45 H 4.823531 5.523754 7.339806 6.663890 4.587507 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371658 6.958674 8.857628 7.539991 5.153650 48 H 6.700754 8.106610 9.918253 8.081822 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899139676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000155 -0.000000267 2 9 0.000000179 0.000000547 0.000000326 3 9 0.000000280 0.000000957 0.000000240 4 8 0.000000066 0.000000179 0.000000033 5 7 0.000000082 -0.000000036 0.000000580 6 7 0.000000003 -0.000000059 0.000000460 7 7 0.000000308 0.000000060 0.000000940 8 7 -0.000000068 -0.000000154 -0.000000283 9 7 -0.000000425 -0.000001271 -0.000000667 10 6 0.000000068 -0.000000022 0.000000711 11 6 0.000000117 0.000000165 0.000000743 12 6 0.000000019 0.000000080 0.000000340 13 6 0.000000014 0.000000228 0.000000048 14 6 0.000000033 0.000000267 -0.000000124 15 6 0.000000074 0.000000424 -0.000000338 16 6 0.000000005 -0.000000019 -0.000000146 17 6 -0.000000207 -0.000000437 -0.000000290 18 6 -0.000000143 -0.000000348 -0.000000430 19 6 -0.000000290 -0.000001168 -0.000000520 20 6 -0.000000180 -0.000000618 -0.000000358 21 6 -0.000000272 -0.000000841 -0.000000377 22 6 -0.000000373 -0.000001011 -0.000000475 23 6 -0.000000285 -0.000000958 -0.000000552 24 6 -0.000000183 -0.000000709 -0.000000482 25 6 -0.000000205 -0.000000501 -0.000000472 26 6 0.000000125 0.000000511 0.000000209 27 6 0.000000158 0.000000638 0.000000179 28 6 0.000000241 0.000000858 0.000000299 29 6 0.000000288 0.000000995 0.000000362 30 6 0.000000269 0.000000892 0.000000369 31 6 0.000000228 0.000000629 0.000000344 32 1 0.000000026 -0.000000211 0.000000761 33 1 0.000000148 0.000000364 0.000000715 34 1 -0.000000008 -0.000000002 -0.000000066 35 1 0.000000063 0.000000296 -0.000000031 36 1 -0.000000197 -0.000000562 -0.000000420 37 1 -0.000000265 -0.000000911 -0.000000392 38 1 -0.000000362 -0.000001221 -0.000000497 39 1 -0.000000223 -0.000000641 -0.000000532 40 1 -0.000000132 -0.000000318 -0.000000418 41 1 0.000000149 0.000000515 0.000000092 42 1 0.000000340 0.000001187 0.000000427 43 1 0.000000301 0.000000988 0.000000457 44 1 0.000000079 0.000000163 0.000000416 45 1 0.000000033 -0.000000134 0.000000255 46 1 0.000000025 0.000000349 -0.000000410 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000609 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 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 21 66 DE= -1.46D-11 DEPred=-7.91D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00322 0.00404 0.00725 Eigenvalues --- 0.00892 0.00953 0.01283 0.01464 0.01653 Eigenvalues --- 0.01805 0.01901 0.02040 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02264 0.02278 0.02293 0.02396 Eigenvalues --- 0.02437 0.02500 0.03163 0.04594 0.04747 Eigenvalues --- 0.04853 0.05016 0.05437 0.05542 0.05598 Eigenvalues --- 0.05749 0.05891 0.06162 0.06708 0.07340 Eigenvalues --- 0.07376 0.08497 0.08742 0.09798 0.12686 Eigenvalues --- 0.14927 0.15335 0.15821 0.15897 0.15947 Eigenvalues --- 0.15977 0.16000 0.16003 0.16009 0.16011 Eigenvalues --- 0.16022 0.16082 0.16160 0.16919 0.18165 Eigenvalues --- 0.19120 0.19496 0.20917 0.21619 0.22114 Eigenvalues --- 0.22217 0.22877 0.23075 0.23468 0.23863 Eigenvalues --- 0.24133 0.24509 0.24801 0.24917 0.25035 Eigenvalues --- 0.25124 0.25275 0.25728 0.26222 0.26408 Eigenvalues --- 0.27343 0.28079 0.29498 0.30034 0.30752 Eigenvalues --- 0.32754 0.33466 0.34451 0.34496 0.34548 Eigenvalues --- 0.34693 0.34706 0.34817 0.34863 0.35342 Eigenvalues --- 0.35418 0.35457 0.35463 0.35498 0.35511 Eigenvalues --- 0.35679 0.35909 0.35986 0.36519 0.36851 Eigenvalues --- 0.39498 0.40800 0.41372 0.42028 0.42421 Eigenvalues --- 0.43011 0.43938 0.45498 0.45733 0.46736 Eigenvalues --- 0.46825 0.46921 0.47141 0.47630 0.47703 Eigenvalues --- 0.48088 0.48520 0.49467 0.51459 0.52246 Eigenvalues --- 0.52727 0.54268 0.54272 0.56603 0.59541 Eigenvalues --- 0.62782 0.68162 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.66440613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04643490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.054661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794649 5.598165 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328929 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108826 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971925 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790533 0.000000 5 N 5.437632 3.888981 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348401 7 N 7.623485 5.338848 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175057 4.054931 2.080287 11 C 6.592682 4.030840 5.232565 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825340 4.780877 3.122297 33 H 6.780887 3.426226 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745485 5.795158 7.449771 40 H 4.921008 7.362143 7.956820 3.617934 5.598886 41 H 6.556371 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141865 3.358601 2.072825 45 H 3.490244 3.837735 6.765884 2.723382 2.041690 46 H 4.206334 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381406 5.086049 2.591316 8.147587 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707574 2.867415 4.831874 6.624748 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512816 4.780400 28 C 5.492102 5.049193 6.531705 12.827136 5.631177 29 C 6.183710 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609845 8.654919 4.888184 3.492787 7.460684 40 H 5.103469 7.185812 2.519623 5.646646 6.187470 41 H 4.193209 4.530801 4.925958 10.705736 4.579138 42 H 7.131760 6.238979 8.278719 14.917990 7.133576 43 H 6.719502 6.099587 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927537 24 C 8.354842 6.826151 6.591795 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560511 6.818318 6.309485 7.041295 38 H 10.089360 8.347541 8.554459 8.272138 8.857639 39 H 8.600585 7.281824 6.932477 7.069981 7.209779 40 H 6.823151 5.136234 4.616772 4.606909 4.785986 41 H 3.998271 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549338 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037804 8.875312 7.129673 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901162 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136990 5.004852 9.877479 6.125027 45 H 2.551098 3.918054 3.530348 8.123074 4.475491 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312731 6.805659 33 H 9.096065 10.058668 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418973 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136268 3.644279 4.052977 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460145 10.594219 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546221 5.224232 5.204019 37 H 9.140578 8.371168 9.278390 5.638622 6.814374 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361169 9.473810 5.014762 8.079271 40 H 7.117525 6.436865 7.552849 2.747203 5.623711 41 H 3.368710 5.271351 4.201151 3.168953 4.519356 42 H 3.389585 7.988519 4.821681 6.929528 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426663 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134064 11.538730 9.227537 44 H 6.028010 7.105941 9.058810 8.293857 6.098470 45 H 4.823543 5.523789 7.339831 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371687 4.036152 47 H 5.371649 6.958661 8.857620 7.540010 5.153673 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899785201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000173 -0.000000127 2 9 0.000000154 0.000000553 0.000000309 3 9 0.000000233 0.000000989 0.000000266 4 8 0.000000050 0.000000158 -0.000000139 5 7 -0.000000035 0.000000043 0.000000476 6 7 0.000000110 -0.000000170 0.000000735 7 7 -0.000000059 0.000000093 0.000000872 8 7 -0.000000012 -0.000000174 -0.000000271 9 7 -0.000000436 -0.000001260 -0.000000674 10 6 0.000000101 -0.000000147 0.000000557 11 6 0.000000243 0.000000310 0.000000726 12 6 0.000000200 0.000000054 0.000000276 13 6 0.000000175 0.000000301 0.000000191 14 6 0.000000105 0.000000128 -0.000000113 15 6 -0.000000000 0.000000412 -0.000000307 16 6 -0.000000162 -0.000000027 -0.000000264 17 6 -0.000000111 -0.000000351 -0.000000476 18 6 -0.000000208 -0.000000492 -0.000000062 19 6 -0.000000146 -0.000001272 -0.000000425 20 6 -0.000000199 -0.000000547 -0.000000433 21 6 -0.000000280 -0.000000808 -0.000000561 22 6 -0.000000391 -0.000000957 -0.000000466 23 6 -0.000000395 -0.000000902 -0.000000512 24 6 -0.000000301 -0.000000666 -0.000000710 25 6 -0.000000217 -0.000000519 -0.000000402 26 6 0.000000192 0.000000512 0.000000162 27 6 0.000000230 0.000000584 0.000000165 28 6 0.000000221 0.000000883 0.000000184 29 6 0.000000327 0.000000997 0.000000391 30 6 0.000000279 0.000000869 0.000000418 31 6 0.000000111 0.000000703 0.000000167 32 1 0.000000049 -0.000000219 0.000000791 33 1 0.000000201 0.000000354 0.000000818 34 1 -0.000000044 -0.000000025 0.000000058 35 1 0.000000091 0.000000351 -0.000000035 36 1 -0.000000166 -0.000000585 -0.000000404 37 1 -0.000000248 -0.000000876 -0.000000369 38 1 -0.000000339 -0.000001205 -0.000000463 39 1 -0.000000196 -0.000000691 -0.000000509 40 1 -0.000000131 -0.000000365 -0.000000409 41 1 0.000000122 0.000000535 0.000000134 42 1 0.000000354 0.000001179 0.000000445 43 1 0.000000296 0.000000983 0.000000465 44 1 0.000000097 0.000000140 0.000000406 45 1 -0.000000032 -0.000000075 0.000000321 46 1 0.000000061 0.000000374 -0.000000406 47 1 0.000000043 0.000000395 -0.000000499 48 1 0.000000116 0.000000606 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000461 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 0.000000049 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 21 67 DE= -1.18D-11 DEPred=-7.05D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00409 0.00738 Eigenvalues --- 0.00892 0.00960 0.01285 0.01457 0.01651 Eigenvalues --- 0.01805 0.01901 0.02040 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02266 0.02276 0.02294 0.02402 Eigenvalues --- 0.02436 0.02500 0.03166 0.04599 0.04740 Eigenvalues --- 0.04871 0.05012 0.05447 0.05550 0.05598 Eigenvalues --- 0.05674 0.05943 0.06191 0.06708 0.07314 Eigenvalues --- 0.07418 0.08493 0.08726 0.09798 0.12682 Eigenvalues --- 0.14928 0.15326 0.15862 0.15894 0.15947 Eigenvalues --- 0.15977 0.16000 0.16004 0.16011 0.16011 Eigenvalues --- 0.16022 0.16087 0.16160 0.16914 0.18268 Eigenvalues --- 0.19069 0.19491 0.20801 0.21674 0.22113 Eigenvalues --- 0.22257 0.22876 0.23064 0.23468 0.23854 Eigenvalues --- 0.24125 0.24513 0.24797 0.24914 0.25034 Eigenvalues --- 0.25127 0.25263 0.25725 0.26232 0.26396 Eigenvalues --- 0.27316 0.28097 0.29498 0.30041 0.30744 Eigenvalues --- 0.32772 0.33482 0.34450 0.34500 0.34546 Eigenvalues --- 0.34697 0.34709 0.34799 0.34852 0.35342 Eigenvalues --- 0.35418 0.35457 0.35469 0.35497 0.35512 Eigenvalues --- 0.35679 0.35912 0.35989 0.36504 0.36894 Eigenvalues --- 0.39510 0.40837 0.41418 0.42179 0.42421 Eigenvalues --- 0.42994 0.44050 0.45485 0.45641 0.46730 Eigenvalues --- 0.46856 0.46920 0.47191 0.47628 0.47694 Eigenvalues --- 0.48088 0.48538 0.49410 0.51471 0.52223 Eigenvalues --- 0.52690 0.54238 0.54294 0.56625 0.59521 Eigenvalues --- 0.62707 0.68192 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.09170760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04792410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56697 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.435008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974938 6.691586 2 9 0 -2.003626 10.810985 2.800687 3 9 0 2.378695 9.373299 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956961 7 7 0 2.706308 12.604646 4.562066 8 7 0 -0.487936 7.381306 6.489929 9 7 0 3.762712 4.214031 11.975187 10 6 0 3.041592 11.794662 5.598148 11 6 0 1.484699 12.195802 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115034 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694984 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364961 10.059893 22 6 0 0.815831 5.791438 10.910036 23 6 0 2.015226 5.285467 10.389868 24 6 0 2.268799 5.362904 9.014384 25 6 0 1.328910 5.935764 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848203 6.108796 33 1 0 0.841398 12.589016 3.495950 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971951 4.139191 36 1 0 -2.733393 7.070425 8.955206 37 1 0 -1.028008 6.773349 10.479559 38 1 0 0.624593 5.739878 11.976442 39 1 0 3.197495 4.971845 8.612777 40 1 0 1.520073 5.989932 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477076 6.499355 3.636592 47 1 0 -2.252735 6.509386 3.634590 48 1 0 -1.361418 7.422657 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437621 3.888976 5.596775 2.839474 0.000000 6 N 5.918184 5.188615 6.204022 3.084467 1.348401 7 N 7.623472 5.338835 5.635645 4.481781 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368713 9 N 9.343694 12.686288 13.152308 9.015060 10.156675 10 C 7.200602 5.852148 6.175031 4.054934 2.080286 11 C 6.592664 4.030829 5.232579 3.793929 1.345090 12 C 4.083413 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807956 5.596437 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156948 20 C 3.980199 7.628676 9.475722 4.753257 6.040097 21 C 4.696307 8.719640 10.832598 6.077245 7.038110 22 C 6.070203 9.945186 11.629831 6.963823 7.947068 23 C 6.760149 10.211669 11.211528 6.766887 7.989242 24 C 6.292574 9.302968 9.906625 5.608488 7.124760 25 C 4.977725 7.983207 8.967968 4.470138 6.101148 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597728 1.353304 4.065543 3.683143 3.682946 32 H 7.984183 6.927339 6.825302 4.780875 3.122297 33 H 6.780862 3.426215 5.023153 4.279781 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221737 35 H 2.841471 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837481 37 H 4.420318 8.730372 11.362255 6.580449 7.292199 38 H 6.767613 10.808244 12.679056 7.986216 8.798233 39 H 7.118221 9.743079 9.745509 5.795182 7.449829 40 H 4.921005 7.362164 7.956847 3.617969 5.598952 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150870 2.310001 6.141867 3.358601 2.072824 45 H 3.490232 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473418 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429352 6.418968 0.000000 9 N 9.165253 11.246012 7.628085 0.000000 10 C 1.320725 1.357187 5.721063 9.932402 0.000000 11 C 2.201814 1.320710 5.656400 11.324947 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230980 10.370681 6.482977 1.162281 9.083462 20 C 5.612504 7.850219 2.461056 5.390268 6.832298 21 C 6.527307 8.781602 3.730560 4.829838 7.703864 22 C 7.251712 9.502128 4.874918 3.508114 8.319186 23 C 7.175286 9.381432 5.086048 2.591316 8.147615 24 C 6.350507 8.512190 4.248106 3.509707 7.323618 25 C 5.516734 7.707630 2.867417 4.831874 6.624805 26 C 4.029900 4.367322 4.424534 11.343388 4.657588 27 C 4.405095 4.470041 5.182395 11.512818 4.780381 28 C 5.492076 5.049190 6.531707 12.827138 5.631153 29 C 6.183687 5.512566 7.205238 13.915920 6.307430 30 C 5.923173 5.425251 6.685441 13.785935 6.214354 31 C 4.914938 4.873019 5.359981 12.565628 5.439385 32 H 2.099875 2.149909 6.339087 9.630603 1.081780 33 H 3.230547 2.148194 6.152340 12.270774 3.145010 34 H 3.233824 5.008852 1.918666 8.161366 4.367774 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880997 8.917266 3.349076 7.712240 8.181608 37 H 6.897145 9.108560 4.071662 5.633650 8.099592 38 H 8.084147 10.316568 5.833852 3.489413 9.120578 39 H 6.609912 8.655009 4.888188 3.492786 7.460772 40 H 5.103544 7.185902 2.519629 5.646647 6.187559 41 H 4.193183 4.530810 4.925961 10.705738 4.579122 42 H 7.131736 6.238966 8.278720 14.917991 7.133549 43 H 6.719487 6.099569 7.445999 14.697895 6.984748 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629792 6.947303 2.986552 9.629676 6.653496 47 H 6.630695 7.912302 3.468100 10.536594 7.734313 48 H 6.079509 6.931708 4.176624 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204848 4.782258 4.812764 3.912265 4.670031 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363295 8.961945 8.923800 8.915194 9.256439 20 C 7.376896 5.359674 5.278812 4.930374 5.474304 21 C 8.370708 6.405210 6.525326 6.142850 6.763749 22 C 9.248876 7.484365 7.591473 7.340463 7.878836 23 C 9.245337 7.672711 7.624173 7.538420 7.927533 24 C 8.354889 6.826169 6.591806 6.594009 6.867147 25 C 7.378090 5.627206 5.336134 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848247 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212137 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124330 5.740302 5.872063 4.948582 5.669587 37 H 8.617681 6.560466 6.818293 6.309477 7.041302 38 H 10.089326 8.347509 8.554441 8.272133 8.857644 39 H 8.600658 7.281857 6.932497 7.069985 7.209765 40 H 6.823228 5.136276 4.616800 4.606914 4.785969 41 H 3.998291 3.821011 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217811 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755065 7.924999 7.037820 8.875350 7.129696 33 H 5.723044 7.621143 7.213002 11.279488 8.074446 34 H 2.433736 4.182067 3.166857 7.099152 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136969 5.004839 9.877476 6.125018 45 H 2.551097 3.918040 3.530340 8.123072 4.475484 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480959 4.392637 9.427236 5.577713 48 H 3.434260 5.704088 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028007 7.919020 6.708084 27 C 8.699060 9.606955 9.361171 8.138793 7.053651 28 C 10.081864 10.990136 10.720331 9.476317 8.415478 29 C 10.842397 11.850328 11.706963 10.517745 9.375594 30 C 10.324178 11.431934 11.451326 10.356737 9.125763 31 C 8.970227 10.101683 10.182171 9.139733 7.877116 32 H 7.909147 8.356766 8.081564 7.312799 6.805723 33 H 9.096036 10.058647 10.111667 9.203655 8.147085 34 H 5.108785 6.001952 5.846325 4.728043 3.535715 35 H 6.800742 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409459 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054067 12.214034 12.316563 11.267981 10.004396 44 H 7.091740 8.249151 8.559217 7.780423 6.544220 45 H 5.418943 6.518992 6.815083 6.093772 4.902962 46 H 6.434932 7.421303 7.300125 6.144265 4.914782 47 H 6.773299 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928240 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615724 6.440108 7.206122 7.217648 33 H 3.136290 3.644317 4.053014 4.054687 3.593219 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308511 9.595730 10.023718 9.207845 37 H 8.336881 9.143945 10.513532 11.160253 10.517629 38 H 10.053579 10.631702 12.017009 12.847747 12.383264 39 H 8.141691 8.176638 9.460168 10.594241 10.575131 40 H 5.886807 6.115966 7.455505 8.464843 8.307028 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734631 5.440587 5.223461 47 H 4.004872 4.723969 5.637177 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999040 4.948898 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546195 5.224231 5.204020 37 H 9.140554 8.371132 9.278332 5.638602 6.814365 38 H 11.037101 9.115492 10.903047 7.026458 8.939472 39 H 9.435265 7.361267 9.473880 5.014782 8.079276 40 H 7.117548 6.436959 7.552921 2.747237 5.623718 41 H 3.368710 5.271325 4.201191 3.168952 4.519356 42 H 3.389584 7.988484 4.821705 6.929528 6.058659 43 H 2.135534 8.008314 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551827 3.022916 46 H 4.247165 7.396643 6.232345 2.647488 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807338 10.091250 7.329144 5.426694 42 H 11.086756 12.243452 13.919487 11.570099 9.483843 43 H 9.718836 11.164154 13.134047 11.538749 9.227558 44 H 6.027989 7.105892 9.058774 8.293885 6.098504 45 H 4.823527 5.523740 7.339795 6.663899 4.587519 46 H 5.805578 6.870574 8.446513 6.371669 4.036129 47 H 5.371661 6.958680 8.857633 7.539986 5.153643 48 H 6.700756 8.106611 9.918254 8.081820 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892263 6.873388 5.985405 4.909547 4.820882 48 H 3.550011 5.132248 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898512315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2803 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000000133 -0.000000298 2 9 0.000000203 0.000000539 0.000000314 3 9 0.000000283 0.000000958 0.000000227 4 8 0.000000075 0.000000223 -0.000000041 5 7 0.000000215 -0.000000020 0.000000595 6 7 -0.000000098 0.000000010 0.000000459 7 7 0.000000317 0.000000138 0.000000864 8 7 -0.000000140 -0.000000130 -0.000000270 9 7 -0.000000437 -0.000001268 -0.000000676 10 6 0.000000062 -0.000000146 0.000000763 11 6 0.000000017 0.000000107 0.000000760 12 6 0.000000027 0.000000104 0.000000337 13 6 0.000000008 0.000000262 0.000000009 14 6 0.000000044 0.000000222 -0.000000135 15 6 0.000000084 0.000000427 -0.000000331 16 6 0.000000015 -0.000000046 -0.000000077 17 6 -0.000000189 -0.000000452 -0.000000264 18 6 -0.000000050 -0.000000335 -0.000000521 19 6 -0.000000351 -0.000001122 -0.000000572 20 6 -0.000000164 -0.000000620 -0.000000397 21 6 -0.000000239 -0.000000859 -0.000000358 22 6 -0.000000290 -0.000001050 -0.000000509 23 6 -0.000000295 -0.000000951 -0.000000576 24 6 -0.000000213 -0.000000703 -0.000000386 25 6 -0.000000214 -0.000000502 -0.000000441 26 6 0.000000135 0.000000497 0.000000199 27 6 0.000000133 0.000000642 0.000000209 28 6 0.000000252 0.000000837 0.000000315 29 6 0.000000309 0.000001004 0.000000338 30 6 0.000000236 0.000000905 0.000000394 31 6 0.000000214 0.000000612 0.000000365 32 1 0.000000061 -0.000000196 0.000000771 33 1 0.000000172 0.000000363 0.000000724 34 1 -0.000000024 -0.000000054 0.000000031 35 1 0.000000067 0.000000298 -0.000000029 36 1 -0.000000235 -0.000000572 -0.000000391 37 1 -0.000000292 -0.000000913 -0.000000384 38 1 -0.000000365 -0.000001226 -0.000000516 39 1 -0.000000238 -0.000000626 -0.000000529 40 1 -0.000000124 -0.000000317 -0.000000415 41 1 0.000000138 0.000000520 0.000000084 42 1 0.000000340 0.000001188 0.000000418 43 1 0.000000300 0.000000991 0.000000448 44 1 0.000000085 0.000000161 0.000000434 45 1 0.000000056 -0.000000135 0.000000225 46 1 0.000000015 0.000000358 -0.000000415 47 1 0.000000026 0.000000398 -0.000000486 48 1 0.000000109 0.000000614 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000458 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 0.000000041 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 21 68 DE= 2.00D-11 DEPred=-1.44D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00331 0.00408 0.00727 Eigenvalues --- 0.00892 0.00952 0.01279 0.01468 0.01653 Eigenvalues --- 0.01805 0.01901 0.02040 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02265 0.02279 0.02293 0.02397 Eigenvalues --- 0.02438 0.02500 0.03164 0.04590 0.04747 Eigenvalues --- 0.04859 0.05018 0.05437 0.05540 0.05597 Eigenvalues --- 0.05756 0.05889 0.06163 0.06706 0.07343 Eigenvalues --- 0.07363 0.08500 0.08725 0.09796 0.12687 Eigenvalues --- 0.14916 0.15342 0.15801 0.15897 0.15950 Eigenvalues --- 0.15979 0.16000 0.16004 0.16010 0.16011 Eigenvalues --- 0.16022 0.16084 0.16162 0.16929 0.18157 Eigenvalues --- 0.19117 0.19483 0.20901 0.21595 0.22112 Eigenvalues --- 0.22197 0.22866 0.23074 0.23470 0.23862 Eigenvalues --- 0.24133 0.24500 0.24801 0.24915 0.25035 Eigenvalues --- 0.25131 0.25278 0.25728 0.26233 0.26411 Eigenvalues --- 0.27340 0.28106 0.29498 0.30028 0.30758 Eigenvalues --- 0.32748 0.33452 0.34451 0.34495 0.34548 Eigenvalues --- 0.34693 0.34712 0.34822 0.34862 0.35342 Eigenvalues --- 0.35418 0.35458 0.35469 0.35498 0.35513 Eigenvalues --- 0.35680 0.35911 0.35987 0.36519 0.36823 Eigenvalues --- 0.39499 0.40816 0.41381 0.42128 0.42418 Eigenvalues --- 0.43016 0.43957 0.45494 0.45669 0.46717 Eigenvalues --- 0.46838 0.46922 0.47114 0.47630 0.47709 Eigenvalues --- 0.48087 0.48530 0.49514 0.51428 0.52231 Eigenvalues --- 0.52772 0.54264 0.54289 0.56610 0.59525 Eigenvalues --- 0.62720 0.68152 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.48782209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04562230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 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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 0.000025 0.000004 NO Predicted change in Energy=-1.442999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926791 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328930 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325413 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108827 33 1 0 0.841444 12.588986 3.495920 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971924 8.612787 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204052 3.084474 1.348400 7 N 7.623485 5.338848 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175059 4.054931 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251694 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070202 9.945197 11.629839 6.963834 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608475 7.124725 25 C 4.977727 7.983197 8.967954 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825342 4.780877 3.122297 33 H 6.780887 3.426226 5.023111 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679071 7.986233 8.798267 39 H 7.118224 9.743061 9.745486 5.795159 7.449773 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763673 5.444109 44 H 4.150892 2.309998 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612493 7.850207 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381407 5.086049 2.591316 8.147588 24 C 6.350463 8.512131 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831875 6.624749 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512818 4.780401 28 C 5.492102 5.049193 6.531705 12.827137 5.631177 29 C 6.183711 5.512577 7.205237 13.915920 6.307456 30 C 5.923190 5.425265 6.685441 13.785935 6.214375 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654920 4.888185 3.492787 7.460686 40 H 5.103470 7.185813 2.519623 5.646647 6.187472 41 H 4.193210 4.530802 4.925958 10.705738 4.579140 42 H 7.131760 6.238979 8.278719 14.917991 7.133577 43 H 6.719502 6.099587 7.446000 14.697895 6.984768 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672714 7.624175 7.538422 7.927538 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600586 7.281825 6.932478 7.069981 7.209779 40 H 6.823152 5.136235 4.616773 4.606909 4.785987 41 H 3.998271 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172838 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869350 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875313 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004852 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028008 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990146 10.720330 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517733 9.375583 30 C 10.324191 11.431945 11.451327 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081530 7.312732 6.805660 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249177 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093756 4.902944 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217674 33 H 3.136267 3.644279 4.052976 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631719 12.017025 12.847764 12.383282 39 H 8.141671 8.176616 9.460146 10.594220 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663112 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546221 5.224233 5.204019 37 H 9.140578 8.371167 9.278390 5.638623 6.814373 38 H 11.037118 9.115512 10.903087 7.026473 8.939477 39 H 9.435245 7.361171 9.473811 5.014763 8.079271 40 H 7.117526 6.436866 7.552850 2.747204 5.623712 41 H 3.368710 5.271353 4.201150 3.168952 4.519356 42 H 3.389585 7.988521 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134065 11.538731 9.227537 44 H 6.028010 7.105941 9.058810 8.293858 6.098471 45 H 4.823542 5.523789 7.339831 6.663870 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899529975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000180 -0.000000107 2 9 0.000000162 0.000000552 0.000000298 3 9 0.000000225 0.000000993 0.000000262 4 8 0.000000051 0.000000170 -0.000000210 5 7 -0.000000043 0.000000051 0.000000470 6 7 0.000000119 -0.000000117 0.000000773 7 7 -0.000000116 0.000000153 0.000000792 8 7 -0.000000065 -0.000000136 -0.000000303 9 7 -0.000000418 -0.000001271 -0.000000657 10 6 0.000000085 -0.000000272 0.000000598 11 6 0.000000247 0.000000288 0.000000751 12 6 0.000000258 0.000000034 0.000000257 13 6 0.000000214 0.000000355 0.000000209 14 6 0.000000116 0.000000076 -0.000000105 15 6 -0.000000003 0.000000415 -0.000000292 16 6 -0.000000151 -0.000000049 -0.000000257 17 6 -0.000000117 -0.000000332 -0.000000494 18 6 -0.000000183 -0.000000520 -0.000000031 19 6 -0.000000309 -0.000001172 -0.000000580 20 6 -0.000000204 -0.000000534 -0.000000456 21 6 -0.000000267 -0.000000822 -0.000000535 22 6 -0.000000255 -0.000001016 -0.000000518 23 6 -0.000000351 -0.000000930 -0.000000437 24 6 -0.000000347 -0.000000659 -0.000000605 25 6 -0.000000164 -0.000000547 -0.000000381 26 6 0.000000219 0.000000503 0.000000141 27 6 0.000000230 0.000000572 0.000000178 28 6 0.000000216 0.000000880 0.000000170 29 6 0.000000349 0.000000999 0.000000378 30 6 0.000000262 0.000000869 0.000000448 31 6 0.000000077 0.000000720 0.000000139 32 1 0.000000059 -0.000000203 0.000000791 33 1 0.000000220 0.000000355 0.000000826 34 1 -0.000000055 -0.000000054 0.000000131 35 1 0.000000102 0.000000364 -0.000000036 36 1 -0.000000172 -0.000000601 -0.000000385 37 1 -0.000000270 -0.000000875 -0.000000372 38 1 -0.000000356 -0.000001208 -0.000000493 39 1 -0.000000217 -0.000000665 -0.000000506 40 1 -0.000000132 -0.000000354 -0.000000419 41 1 0.000000112 0.000000543 0.000000139 42 1 0.000000357 0.000001177 0.000000446 43 1 0.000000295 0.000000983 0.000000463 44 1 0.000000099 0.000000141 0.000000406 45 1 -0.000000042 -0.000000058 0.000000325 46 1 0.000000061 0.000000387 -0.000000410 47 1 0.000000041 0.000000388 -0.000000504 48 1 0.000000118 0.000000606 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000048 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 21 69 DE= 3.18D-12 DEPred=-1.44D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00732 Eigenvalues --- 0.00889 0.00957 0.01283 0.01460 0.01652 Eigenvalues --- 0.01805 0.01902 0.02040 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02266 0.02277 0.02294 0.02400 Eigenvalues --- 0.02437 0.02500 0.03166 0.04599 0.04743 Eigenvalues --- 0.04865 0.05013 0.05449 0.05549 0.05599 Eigenvalues --- 0.05707 0.05928 0.06181 0.06706 0.07337 Eigenvalues --- 0.07416 0.08493 0.08737 0.09803 0.12686 Eigenvalues --- 0.14945 0.15333 0.15862 0.15896 0.15950 Eigenvalues --- 0.15977 0.16000 0.16004 0.16011 0.16011 Eigenvalues --- 0.16022 0.16087 0.16164 0.16919 0.18242 Eigenvalues --- 0.19091 0.19495 0.20870 0.21664 0.22115 Eigenvalues --- 0.22246 0.22883 0.23066 0.23468 0.23855 Eigenvalues --- 0.24128 0.24506 0.24800 0.24917 0.25035 Eigenvalues --- 0.25132 0.25267 0.25726 0.26235 0.26402 Eigenvalues --- 0.27325 0.28115 0.29499 0.30056 0.30750 Eigenvalues --- 0.32780 0.33461 0.34451 0.34498 0.34546 Eigenvalues --- 0.34694 0.34714 0.34802 0.34857 0.35344 Eigenvalues --- 0.35418 0.35457 0.35470 0.35498 0.35513 Eigenvalues --- 0.35680 0.35913 0.35990 0.36510 0.36900 Eigenvalues --- 0.39519 0.40754 0.41434 0.42176 0.42420 Eigenvalues --- 0.43005 0.44026 0.45496 0.45708 0.46736 Eigenvalues --- 0.46846 0.46921 0.47209 0.47635 0.47708 Eigenvalues --- 0.48087 0.48540 0.49468 0.51488 0.52261 Eigenvalues --- 0.52692 0.54252 0.54313 0.56638 0.59545 Eigenvalues --- 0.62741 0.68204 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.97926576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06362837D-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 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.107672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974937 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378692 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706316 12.604639 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762714 4.214034 11.975186 10 6 0 3.041595 11.794658 5.598152 11 6 0 1.484707 12.195796 4.270872 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694987 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059892 22 6 0 0.815827 5.791428 10.910034 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268805 5.362917 9.014385 25 6 0 1.328915 5.935777 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848200 6.108803 33 1 0 0.841409 12.589008 3.495943 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733394 7.070422 8.955205 37 1 0 -1.028017 6.773329 10.479557 38 1 0 0.624584 5.739859 11.976440 39 1 0 3.197505 4.971868 8.612779 40 1 0 1.520083 5.989952 7.106785 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447560 10.832060 -0.976953 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939806 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477078 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623476 5.338838 5.635644 4.481777 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152306 9.015059 10.156672 10 C 7.200603 5.852151 6.175037 4.054934 2.080286 11 C 6.592669 4.030832 5.232575 3.793924 1.345090 12 C 4.083416 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156945 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124750 25 C 4.977725 7.983204 8.967963 4.470133 6.101138 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927342 6.825312 4.780876 3.122297 33 H 6.780869 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730379 11.362260 6.580455 7.292213 38 H 6.767612 10.808249 12.679059 7.986220 8.798243 39 H 7.118222 9.743074 9.745501 5.795174 7.449813 40 H 4.921006 7.362158 7.956839 3.617959 5.598934 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150876 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170677 47 H 3.463874 4.388758 6.571204 3.937271 5.953896 48 H 4.608625 3.471176 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165248 11.246004 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932394 0.000000 11 C 2.201814 1.320710 5.656398 11.324941 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405668 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773209 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352871 1.377458 6.859067 6.529222 19 C 8.230975 10.370673 6.482977 1.162281 9.083454 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527312 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175282 9.381425 5.086048 2.591316 8.147608 24 C 6.350495 8.512174 4.248105 3.509706 7.323602 25 C 5.516722 7.707615 2.867417 4.831874 6.624790 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405101 4.470040 5.182394 11.512817 4.780386 28 C 5.492083 5.049190 6.531706 12.827136 5.631158 29 C 6.183694 5.512568 7.205238 13.915919 6.307436 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630593 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008847 1.918665 8.161366 4.367772 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897157 9.108575 4.071663 5.633649 8.099605 38 H 8.084155 10.316577 5.833853 3.489413 9.120586 39 H 6.609894 8.654984 4.888187 3.492786 7.460748 40 H 5.103523 7.185877 2.519627 5.646646 6.187535 41 H 4.193190 4.530807 4.925960 10.705737 4.579125 42 H 7.131742 6.238969 8.278720 14.917990 7.133556 43 H 6.719491 6.099574 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947300 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782261 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363290 8.961945 8.923799 8.915194 9.256439 20 C 7.376894 5.359675 5.278813 4.930374 5.474304 21 C 8.370715 6.405217 6.525330 6.142851 6.763747 22 C 9.248881 7.484371 7.591476 7.340464 7.878835 23 C 9.245333 7.672711 7.624173 7.538420 7.927534 24 C 8.354876 6.826164 6.591803 6.594008 6.867149 25 C 7.378078 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360858 4.392171 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577797 4.862020 5.900530 34 H 4.372495 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872064 4.948582 5.669585 37 H 8.617696 6.560478 6.818300 6.309479 7.041300 38 H 10.089336 8.347518 8.554446 8.272134 8.857642 39 H 8.600638 7.281848 6.932491 7.069983 7.209768 40 H 6.823207 5.136264 4.616792 4.606912 4.785973 41 H 3.998286 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759535 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755064 7.924998 7.037816 8.875341 7.129691 33 H 5.723044 7.621149 7.213003 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136975 5.004843 9.877477 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138788 7.053647 28 C 10.081867 10.990138 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517741 9.375590 30 C 10.324182 11.431936 11.451326 10.356733 9.125759 31 C 8.970231 10.101686 10.182171 9.139729 7.877112 32 H 7.909150 8.356767 8.081555 7.312781 6.805706 33 H 9.096045 10.058653 10.111663 9.203643 8.147073 34 H 5.108787 6.001954 5.846324 4.728039 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393288 6.409454 42 H 11.919853 12.916813 12.744680 11.534960 10.414688 43 H 11.054070 12.214037 12.316563 11.267978 10.004393 44 H 7.091749 8.249158 8.559218 7.780419 6.544215 45 H 5.418952 6.518999 6.815084 6.093767 4.902957 46 H 6.434931 7.421302 7.300127 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120458 5.809586 48 H 7.826724 8.928720 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206130 7.217654 33 H 3.136284 3.644307 4.053005 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336887 9.143951 10.513538 11.160260 10.517636 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141685 8.176631 9.460161 10.594234 10.575125 40 H 5.886799 6.115957 7.455497 8.464835 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234872 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948893 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728331 8.546202 5.224231 5.204020 37 H 9.140561 8.371143 9.278348 5.638607 6.814368 38 H 11.037106 9.115499 10.903058 7.026462 8.939473 39 H 9.435258 7.361240 9.473860 5.014776 8.079274 40 H 7.117541 6.436933 7.552901 2.747227 5.623716 41 H 3.368710 5.271331 4.201181 3.168953 4.519356 42 H 3.389584 7.988492 4.821699 6.929528 6.058659 43 H 2.135534 8.008320 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247163 7.396644 6.232339 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329136 5.426685 42 H 11.086756 12.243458 13.919491 11.570092 9.483835 43 H 9.718838 11.164161 13.134052 11.538743 9.227552 44 H 6.027995 7.105906 9.058784 8.293877 6.098494 45 H 4.823532 5.523754 7.339805 6.663891 4.587508 46 H 5.805577 6.870572 8.446511 6.371674 4.036134 47 H 5.371658 6.958674 8.857628 7.539991 5.153650 48 H 6.700754 8.106610 9.918253 8.081822 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898960297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1351 735. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000151 -0.000000272 2 9 0.000000179 0.000000547 0.000000324 3 9 0.000000281 0.000000957 0.000000239 4 8 0.000000065 0.000000183 0.000000030 5 7 0.000000095 -0.000000040 0.000000588 6 7 -0.000000009 -0.000000050 0.000000448 7 7 0.000000321 0.000000070 0.000000936 8 7 -0.000000079 -0.000000150 -0.000000284 9 7 -0.000000426 -0.000001271 -0.000000667 10 6 0.000000066 -0.000000032 0.000000720 11 6 0.000000103 0.000000154 0.000000747 12 6 0.000000019 0.000000085 0.000000342 13 6 0.000000011 0.000000231 0.000000044 14 6 0.000000032 0.000000268 -0.000000125 15 6 0.000000075 0.000000422 -0.000000338 16 6 0.000000017 -0.000000027 -0.000000138 17 6 -0.000000210 -0.000000439 -0.000000283 18 6 -0.000000133 -0.000000342 -0.000000450 19 6 -0.000000323 -0.000001147 -0.000000549 20 6 -0.000000179 -0.000000618 -0.000000360 21 6 -0.000000267 -0.000000847 -0.000000362 22 6 -0.000000337 -0.000001026 -0.000000488 23 6 -0.000000281 -0.000000960 -0.000000550 24 6 -0.000000190 -0.000000712 -0.000000441 25 6 -0.000000194 -0.000000506 -0.000000471 26 6 0.000000127 0.000000510 0.000000209 27 6 0.000000153 0.000000639 0.000000184 28 6 0.000000243 0.000000855 0.000000303 29 6 0.000000289 0.000000996 0.000000359 30 6 0.000000265 0.000000894 0.000000370 31 6 0.000000232 0.000000625 0.000000348 32 1 0.000000028 -0.000000209 0.000000760 33 1 0.000000148 0.000000365 0.000000713 34 1 -0.000000007 -0.000000004 -0.000000062 35 1 0.000000062 0.000000295 -0.000000030 36 1 -0.000000201 -0.000000563 -0.000000416 37 1 -0.000000270 -0.000000909 -0.000000392 38 1 -0.000000364 -0.000001220 -0.000000502 39 1 -0.000000228 -0.000000638 -0.000000534 40 1 -0.000000133 -0.000000317 -0.000000420 41 1 0.000000149 0.000000515 0.000000091 42 1 0.000000340 0.000001187 0.000000425 43 1 0.000000301 0.000000989 0.000000456 44 1 0.000000079 0.000000162 0.000000417 45 1 0.000000035 -0.000000134 0.000000250 46 1 0.000000023 0.000000349 -0.000000411 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000610 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 Search for a local minimum. Step number 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 21 70 DE= -1.82D-12 DEPred=-8.11D-12 R= 2.24D-01 Trust test= 2.24D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00322 0.00404 0.00724 Eigenvalues --- 0.00887 0.00953 0.01284 0.01469 0.01654 Eigenvalues --- 0.01805 0.01902 0.02040 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02265 0.02279 0.02293 0.02396 Eigenvalues --- 0.02438 0.02501 0.03165 0.04594 0.04749 Eigenvalues --- 0.04855 0.05018 0.05438 0.05541 0.05598 Eigenvalues --- 0.05756 0.05893 0.06162 0.06706 0.07350 Eigenvalues --- 0.07375 0.08497 0.08742 0.09801 0.12689 Eigenvalues --- 0.14919 0.15341 0.15829 0.15896 0.15950 Eigenvalues --- 0.15978 0.16000 0.16004 0.16010 0.16011 Eigenvalues --- 0.16023 0.16086 0.16161 0.16933 0.18163 Eigenvalues --- 0.19126 0.19498 0.20928 0.21606 0.22112 Eigenvalues --- 0.22211 0.22872 0.23073 0.23471 0.23860 Eigenvalues --- 0.24131 0.24510 0.24803 0.24914 0.25036 Eigenvalues --- 0.25136 0.25280 0.25729 0.26234 0.26408 Eigenvalues --- 0.27345 0.28119 0.29501 0.30049 0.30758 Eigenvalues --- 0.32774 0.33453 0.34451 0.34497 0.34547 Eigenvalues --- 0.34694 0.34714 0.34812 0.34856 0.35343 Eigenvalues --- 0.35418 0.35458 0.35469 0.35499 0.35514 Eigenvalues --- 0.35680 0.35913 0.35988 0.36512 0.36845 Eigenvalues --- 0.39507 0.40741 0.41421 0.42147 0.42422 Eigenvalues --- 0.43017 0.43983 0.45495 0.45710 0.46737 Eigenvalues --- 0.46845 0.46922 0.47141 0.47635 0.47711 Eigenvalues --- 0.48088 0.48554 0.49489 0.51461 0.52259 Eigenvalues --- 0.52744 0.54277 0.54297 0.56624 0.59546 Eigenvalues --- 0.62742 0.68165 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.71479742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04656310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 -0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00001 0.00001 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34189 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87530 0.00000 0.00000 0.00002 0.00002 2.87532 D74 -0.26788 0.00000 0.00000 0.00002 0.00002 -0.26786 D75 -0.28252 0.00000 0.00000 0.00002 0.00002 -0.28250 D76 2.85748 0.00000 0.00000 0.00002 0.00002 2.85750 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000019 0.000004 NO Predicted change in Energy=-7.308046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081966 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706339 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214046 11.975188 10 6 0 3.041600 11.794648 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059888 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848189 6.108826 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971926 8.612786 40 1 0 1.520107 5.990005 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348401 7 N 7.623485 5.338848 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175057 4.054931 2.080287 11 C 6.592682 4.030840 5.232565 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825341 4.780877 3.122297 33 H 6.780888 3.426226 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837493 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745485 5.795158 7.449771 40 H 4.921008 7.362143 7.956820 3.617934 5.598886 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141865 3.358601 2.072825 45 H 3.490244 3.837735 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932369 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381406 5.086049 2.591316 8.147587 24 C 6.350461 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707573 2.867415 4.831875 6.624747 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512817 4.780400 28 C 5.492102 5.049193 6.531704 12.827136 5.631177 29 C 6.183711 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609845 8.654918 4.888185 3.492787 7.460683 40 H 5.103468 7.185812 2.519623 5.646647 6.187470 41 H 4.193209 4.530801 4.925958 10.705737 4.579139 42 H 7.131760 6.238979 8.278719 14.917990 7.133576 43 H 6.719502 6.099587 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927538 24 C 8.354842 6.826151 6.591795 6.594008 6.867157 25 C 7.378044 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600585 7.281824 6.932477 7.069981 7.209779 40 H 6.823151 5.136234 4.616772 4.606909 4.785987 41 H 3.998271 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755057 7.924992 7.037804 8.875312 7.129673 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136990 5.004852 9.877479 6.125027 45 H 2.551098 3.918054 3.530348 8.123074 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312730 6.805658 33 H 9.096065 10.058668 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418973 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421302 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136267 3.644279 4.052977 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141670 8.176615 9.460145 10.594219 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546221 5.224232 5.204019 37 H 9.140578 8.371168 9.278390 5.638622 6.814374 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361168 9.473810 5.014762 8.079271 40 H 7.117525 6.436864 7.552849 2.747203 5.623711 41 H 3.368710 5.271351 4.201151 3.168953 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329120 5.426663 42 H 11.086757 12.243473 13.919504 11.570077 9.483819 43 H 9.718841 11.164178 13.134065 11.538730 9.227537 44 H 6.028011 7.105942 9.058810 8.293857 6.098470 45 H 4.823543 5.523789 7.339831 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899672403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000000179 -0.000000124 2 9 0.000000154 0.000000552 0.000000310 3 9 0.000000234 0.000000989 0.000000265 4 8 0.000000049 0.000000157 -0.000000137 5 7 -0.000000040 0.000000024 0.000000496 6 7 0.000000108 -0.000000159 0.000000724 7 7 -0.000000038 0.000000090 0.000000889 8 7 -0.000000004 -0.000000154 -0.000000333 9 7 -0.000000372 -0.000001300 -0.000000615 10 6 0.000000098 -0.000000144 0.000000547 11 6 0.000000237 0.000000310 0.000000724 12 6 0.000000208 0.000000057 0.000000274 13 6 0.000000172 0.000000302 0.000000186 14 6 0.000000103 0.000000122 -0.000000102 15 6 -0.000000001 0.000000415 -0.000000305 16 6 -0.000000172 -0.000000024 -0.000000264 17 6 -0.000000162 -0.000000336 -0.000000475 18 6 -0.000000234 -0.000000487 -0.000000055 19 6 -0.000000542 -0.000001028 -0.000000785 20 6 -0.000000189 -0.000000550 -0.000000433 21 6 -0.000000260 -0.000000835 -0.000000441 22 6 -0.000000133 -0.000001070 -0.000000554 23 6 -0.000000262 -0.000000983 -0.000000389 24 6 -0.000000331 -0.000000694 -0.000000418 25 6 -0.000000109 -0.000000570 -0.000000403 26 6 0.000000195 0.000000513 0.000000157 27 6 0.000000226 0.000000585 0.000000167 28 6 0.000000219 0.000000883 0.000000185 29 6 0.000000330 0.000000996 0.000000389 30 6 0.000000276 0.000000869 0.000000421 31 6 0.000000115 0.000000701 0.000000168 32 1 0.000000043 -0.000000219 0.000000788 33 1 0.000000196 0.000000358 0.000000812 34 1 -0.000000041 -0.000000026 0.000000060 35 1 0.000000096 0.000000350 -0.000000034 36 1 -0.000000166 -0.000000589 -0.000000395 37 1 -0.000000270 -0.000000862 -0.000000380 38 1 -0.000000365 -0.000001184 -0.000000521 39 1 -0.000000253 -0.000000661 -0.000000526 40 1 -0.000000145 -0.000000356 -0.000000434 41 1 0.000000121 0.000000537 0.000000133 42 1 0.000000354 0.000001180 0.000000445 43 1 0.000000295 0.000000983 0.000000464 44 1 0.000000097 0.000000140 0.000000406 45 1 -0.000000033 -0.000000073 0.000000321 46 1 0.000000060 0.000000375 -0.000000407 47 1 0.000000046 0.000000395 -0.000000500 48 1 0.000000117 0.000000604 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000050 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 21 71 DE= 3.64D-12 DEPred=-7.31D-12 R=-4.98D-01 Trust test=-4.98D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00299 0.00326 0.00409 0.00738 Eigenvalues --- 0.00887 0.00960 0.01287 0.01461 0.01652 Eigenvalues --- 0.01805 0.01902 0.02040 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02268 0.02277 0.02294 0.02403 Eigenvalues --- 0.02437 0.02500 0.03167 0.04599 0.04742 Eigenvalues --- 0.04874 0.05014 0.05448 0.05550 0.05598 Eigenvalues --- 0.05681 0.05947 0.06190 0.06705 0.07322 Eigenvalues --- 0.07420 0.08493 0.08727 0.09802 0.12685 Eigenvalues --- 0.14925 0.15331 0.15851 0.15893 0.15950 Eigenvalues --- 0.15979 0.16000 0.16004 0.16011 0.16012 Eigenvalues --- 0.16023 0.16091 0.16159 0.16926 0.18280 Eigenvalues --- 0.19064 0.19495 0.20816 0.21687 0.22114 Eigenvalues --- 0.22259 0.22876 0.23063 0.23471 0.23852 Eigenvalues --- 0.24124 0.24516 0.24799 0.24911 0.25035 Eigenvalues --- 0.25138 0.25272 0.25725 0.26238 0.26397 Eigenvalues --- 0.27317 0.28135 0.29503 0.30056 0.30748 Eigenvalues --- 0.32796 0.33502 0.34449 0.34500 0.34545 Eigenvalues --- 0.34697 0.34711 0.34792 0.34856 0.35343 Eigenvalues --- 0.35417 0.35458 0.35465 0.35499 0.35514 Eigenvalues --- 0.35680 0.35915 0.35990 0.36497 0.36899 Eigenvalues --- 0.39546 0.40673 0.41451 0.42070 0.42423 Eigenvalues --- 0.43004 0.43991 0.45483 0.45726 0.46786 Eigenvalues --- 0.46858 0.46922 0.47180 0.47636 0.47701 Eigenvalues --- 0.48087 0.48552 0.49439 0.51498 0.52251 Eigenvalues --- 0.52703 0.54273 0.54296 0.56648 0.59529 Eigenvalues --- 0.62691 0.68185 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.28885556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04797389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.502262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974938 6.691586 2 9 0 -2.003626 10.810984 2.800687 3 9 0 2.378695 9.373299 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956961 7 7 0 2.706308 12.604647 4.562066 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762712 4.214031 11.975186 10 6 0 3.041592 11.794662 5.598148 11 6 0 1.484699 12.195802 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115034 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183343 7.278055 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694984 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114463 6.364961 10.059893 22 6 0 0.815832 5.791438 10.910036 23 6 0 2.015226 5.285467 10.389868 24 6 0 2.268799 5.362904 9.014384 25 6 0 1.328910 5.935764 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848203 6.108796 33 1 0 0.841397 12.589016 3.495951 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971951 4.139191 36 1 0 -2.733393 7.070425 8.955206 37 1 0 -1.028007 6.773350 10.479559 38 1 0 0.624593 5.739879 11.976442 39 1 0 3.197494 4.971844 8.612777 40 1 0 1.520073 5.989931 7.106782 41 1 0 1.956584 8.684927 2.416850 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939809 11.085910 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477075 6.499355 3.636592 47 1 0 -2.252735 6.509386 3.634590 48 1 0 -1.361418 7.422657 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437621 3.888976 5.596775 2.839474 0.000000 6 N 5.918184 5.188615 6.204021 3.084467 1.348401 7 N 7.623472 5.338835 5.635645 4.481781 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368713 9 N 9.343693 12.686287 13.152307 9.015059 10.156674 10 C 7.200602 5.852148 6.175031 4.054934 2.080286 11 C 6.592664 4.030829 5.232580 3.793929 1.345090 12 C 4.083412 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807956 5.596437 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184336 11.569830 12.251694 7.980687 9.156948 20 C 3.980199 7.628676 9.475722 4.753256 6.040097 21 C 4.696307 8.719640 10.832598 6.077244 7.038109 22 C 6.070203 9.945186 11.629830 6.963822 7.947068 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302968 9.906625 5.608488 7.124760 25 C 4.977725 7.983207 8.967968 4.470139 6.101149 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597728 1.353304 4.065543 3.683143 3.682946 32 H 7.984182 6.927339 6.825302 4.780875 3.122297 33 H 6.780862 3.426215 5.023154 4.279781 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837480 37 H 4.420318 8.730372 11.362255 6.580448 7.292198 38 H 6.767613 10.808244 12.679055 7.986215 8.798233 39 H 7.118221 9.743079 9.745509 5.795182 7.449830 40 H 4.921005 7.362164 7.956848 3.617969 5.598953 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150870 2.310001 6.141867 3.358601 2.072824 45 H 3.490232 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473418 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418968 0.000000 9 N 9.165253 11.246011 7.628085 0.000000 10 C 1.320725 1.357187 5.721063 9.932401 0.000000 11 C 2.201813 1.320710 5.656400 11.324946 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357143 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012182 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230979 10.370680 6.482976 1.162281 9.083461 20 C 5.612504 7.850219 2.461056 5.390268 6.832298 21 C 6.527306 8.781602 3.730560 4.829838 7.703863 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175286 9.381431 5.086048 2.591316 8.147614 24 C 6.350507 8.512191 4.248106 3.509706 7.323618 25 C 5.516735 7.707631 2.867418 4.831874 6.624806 26 C 4.029899 4.367322 4.424534 11.343387 4.657588 27 C 4.405095 4.470041 5.182395 11.512817 4.780381 28 C 5.492075 5.049190 6.531706 12.827137 5.631152 29 C 6.183687 5.512566 7.205238 13.915920 6.307430 30 C 5.923173 5.425251 6.685441 13.785935 6.214354 31 C 4.914938 4.873019 5.359981 12.565627 5.439385 32 H 2.099874 2.149909 6.339087 9.630602 1.081780 33 H 3.230547 2.148194 6.152340 12.270774 3.145010 34 H 3.233823 5.008852 1.918666 8.161366 4.367774 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917266 3.349076 7.712240 8.181607 37 H 6.897144 9.108559 4.071662 5.633649 8.099591 38 H 8.084146 10.316566 5.833852 3.489413 9.120576 39 H 6.609913 8.655009 4.888188 3.492785 7.460772 40 H 5.103545 7.185903 2.519629 5.646646 6.187560 41 H 4.193183 4.530810 4.925960 10.705737 4.579122 42 H 7.131735 6.238966 8.278720 14.917991 7.133549 43 H 6.719487 6.099569 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629791 6.947303 2.986551 9.629676 6.653495 47 H 6.630695 7.912302 3.468100 10.536593 7.734313 48 H 6.079509 6.931708 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204848 4.782258 4.812764 3.912265 4.670031 18 C 6.663249 4.379508 4.265999 3.667915 4.343604 19 C 10.363294 8.961945 8.923799 8.915193 9.256438 20 C 7.376896 5.359674 5.278812 4.930375 5.474304 21 C 8.370707 6.405209 6.525326 6.142850 6.763749 22 C 9.248875 7.484365 7.591472 7.340463 7.878836 23 C 9.245336 7.672711 7.624173 7.538420 7.927533 24 C 8.354890 6.826169 6.591806 6.594009 6.867147 25 C 7.378091 5.627206 5.336134 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848247 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372500 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124329 5.740302 5.872063 4.948582 5.669587 37 H 8.617680 6.560465 6.818293 6.309477 7.041303 38 H 10.089325 8.347508 8.554441 8.272133 8.857644 39 H 8.600659 7.281858 6.932498 7.069985 7.209765 40 H 6.823229 5.136277 4.616801 4.606914 4.785969 41 H 3.998291 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217811 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726233 9.090406 31 C 4.526731 6.850619 6.606917 11.485192 7.761881 32 H 6.755065 7.924999 7.037820 8.875350 7.129696 33 H 5.723044 7.621143 7.213002 11.279487 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646854 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758838 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136969 5.004839 9.877475 6.125018 45 H 2.551097 3.918040 3.530340 8.123071 4.475484 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480959 4.392637 9.427235 5.577713 48 H 3.434260 5.704089 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028007 7.919020 6.708084 27 C 8.699060 9.606955 9.361171 8.138793 7.053651 28 C 10.081864 10.990136 10.720331 9.476317 8.415478 29 C 10.842397 11.850327 11.706963 10.517745 9.375595 30 C 10.324178 11.431933 11.451326 10.356737 9.125763 31 C 8.970227 10.101683 10.182171 9.139733 7.877116 32 H 7.909146 8.356765 8.081563 7.312799 6.805723 33 H 9.096036 10.058647 10.111666 9.203656 8.147085 34 H 5.108785 6.001952 5.846325 4.728043 3.535715 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928619 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393293 6.409459 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054066 12.214034 12.316563 11.267981 10.004396 44 H 7.091740 8.249151 8.559217 7.780423 6.544220 45 H 5.418943 6.518992 6.815083 6.093772 4.902963 46 H 6.434932 7.421303 7.300125 6.144265 4.914782 47 H 6.773299 7.928661 8.083765 7.120454 5.809582 48 H 7.826725 8.928721 8.928240 7.816230 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217647 33 H 3.136291 3.644317 4.053015 4.054687 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308511 9.595730 10.023718 9.207845 37 H 8.336880 9.143945 10.513532 11.160253 10.517629 38 H 10.053578 10.631702 12.017009 12.847746 12.383264 39 H 8.141692 8.176638 9.460168 10.594241 10.575131 40 H 5.886807 6.115966 7.455505 8.464843 8.307028 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734631 5.440587 5.223461 47 H 4.004872 4.723969 5.637177 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999040 4.948899 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728331 8.546194 5.224231 5.204020 37 H 9.140553 8.371130 9.278331 5.638602 6.814365 38 H 11.037100 9.115490 10.903047 7.026458 8.939472 39 H 9.435265 7.361268 9.473880 5.014782 8.079276 40 H 7.117549 6.436960 7.552922 2.747238 5.623718 41 H 3.368710 5.271325 4.201192 3.168952 4.519356 42 H 3.389584 7.988483 4.821706 6.929528 6.058659 43 H 2.135534 8.008314 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551828 3.022916 46 H 4.247165 7.396643 6.232345 2.647487 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807337 10.091250 7.329144 5.426694 42 H 11.086756 12.243451 13.919487 11.570099 9.483843 43 H 9.718836 11.164154 13.134046 11.538749 9.227558 44 H 6.027989 7.105892 9.058774 8.293886 6.098505 45 H 4.823527 5.523739 7.339795 6.663900 4.587520 46 H 5.805579 6.870575 8.446513 6.371669 4.036128 47 H 5.371661 6.958680 8.857633 7.539985 5.153642 48 H 6.700756 8.106611 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892263 6.873388 5.985406 4.909547 4.820882 48 H 3.550011 5.132249 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898837083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 874. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 874. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2193 2163. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000125 -0.000000308 2 9 0.000000205 0.000000538 0.000000313 3 9 0.000000282 0.000000958 0.000000226 4 8 0.000000085 0.000000230 -0.000000062 5 7 0.000000244 0.000000001 0.000000571 6 7 -0.000000109 0.000000006 0.000000470 7 7 0.000000294 0.000000145 0.000000845 8 7 -0.000000148 -0.000000137 -0.000000237 9 7 -0.000000450 -0.000001261 -0.000000688 10 6 0.000000071 -0.000000159 0.000000775 11 6 0.000000005 0.000000102 0.000000769 12 6 0.000000016 0.000000103 0.000000336 13 6 0.000000006 0.000000262 0.000000008 14 6 0.000000051 0.000000225 -0.000000141 15 6 0.000000085 0.000000422 -0.000000330 16 6 0.000000014 -0.000000052 -0.000000067 17 6 -0.000000159 -0.000000460 -0.000000268 18 6 -0.000000031 -0.000000344 -0.000000514 19 6 -0.000000210 -0.000001209 -0.000000441 20 6 -0.000000172 -0.000000614 -0.000000411 21 6 -0.000000266 -0.000000842 -0.000000394 22 6 -0.000000401 -0.000000998 -0.000000483 23 6 -0.000000303 -0.000000946 -0.000000591 24 6 -0.000000214 -0.000000685 -0.000000512 25 6 -0.000000249 -0.000000482 -0.000000457 26 6 0.000000134 0.000000496 0.000000205 27 6 0.000000136 0.000000641 0.000000209 28 6 0.000000251 0.000000836 0.000000320 29 6 0.000000310 0.000001006 0.000000336 30 6 0.000000238 0.000000905 0.000000391 31 6 0.000000206 0.000000614 0.000000366 32 1 0.000000069 -0.000000194 0.000000773 33 1 0.000000182 0.000000357 0.000000732 34 1 -0.000000032 -0.000000061 0.000000050 35 1 0.000000062 0.000000301 -0.000000030 36 1 -0.000000233 -0.000000571 -0.000000394 37 1 -0.000000283 -0.000000919 -0.000000385 38 1 -0.000000366 -0.000001230 -0.000000489 39 1 -0.000000216 -0.000000636 -0.000000535 40 1 -0.000000124 -0.000000319 -0.000000402 41 1 0.000000139 0.000000520 0.000000082 42 1 0.000000339 0.000001187 0.000000420 43 1 0.000000300 0.000000990 0.000000449 44 1 0.000000082 0.000000162 0.000000433 45 1 0.000000060 -0.000000138 0.000000225 46 1 0.000000015 0.000000359 -0.000000415 47 1 0.000000024 0.000000398 -0.000000485 48 1 0.000000109 0.000000617 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000459 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 0.000000042 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 4.09D-12 DEPred=-1.50D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00331 0.00409 0.00727 Eigenvalues --- 0.00887 0.00952 0.01281 0.01473 0.01654 Eigenvalues --- 0.01805 0.01902 0.02040 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02267 0.02280 0.02293 0.02398 Eigenvalues --- 0.02439 0.02500 0.03165 0.04590 0.04749 Eigenvalues --- 0.04862 0.05020 0.05439 0.05540 0.05597 Eigenvalues --- 0.05761 0.05893 0.06167 0.06703 0.07351 Eigenvalues --- 0.07365 0.08500 0.08724 0.09799 0.12690 Eigenvalues --- 0.14909 0.15346 0.15789 0.15899 0.15950 Eigenvalues --- 0.15979 0.16001 0.16004 0.16010 0.16012 Eigenvalues --- 0.16023 0.16087 0.16162 0.16942 0.18170 Eigenvalues --- 0.19118 0.19488 0.20918 0.21602 0.22114 Eigenvalues --- 0.22195 0.22872 0.23074 0.23473 0.23862 Eigenvalues --- 0.24133 0.24500 0.24804 0.24913 0.25035 Eigenvalues --- 0.25142 0.25285 0.25727 0.26246 0.26413 Eigenvalues --- 0.27338 0.28144 0.29504 0.30042 0.30761 Eigenvalues --- 0.32769 0.33466 0.34451 0.34495 0.34547 Eigenvalues --- 0.34693 0.34718 0.34820 0.34865 0.35343 Eigenvalues --- 0.35417 0.35457 0.35463 0.35499 0.35515 Eigenvalues --- 0.35681 0.35913 0.35988 0.36511 0.36829 Eigenvalues --- 0.39512 0.40748 0.41394 0.42039 0.42421 Eigenvalues --- 0.43022 0.43915 0.45493 0.45720 0.46737 Eigenvalues --- 0.46826 0.46923 0.47102 0.47636 0.47713 Eigenvalues --- 0.48086 0.48551 0.49511 0.51459 0.52264 Eigenvalues --- 0.52791 0.54266 0.54332 0.56636 0.59533 Eigenvalues --- 0.62704 0.68144 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.58956847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04526021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 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 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.463689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108827 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971923 8.612787 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204051 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686287 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054931 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251694 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608476 7.124725 25 C 4.977727 7.983198 8.967954 4.470124 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927349 6.825342 4.780877 3.122297 33 H 6.780887 3.426226 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679071 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795160 7.449773 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593943 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763673 5.444109 44 H 4.150891 2.309998 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319194 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350464 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831874 6.624749 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512577 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152333 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654921 4.888185 3.492787 7.460687 40 H 5.103471 7.185814 2.519623 5.646646 6.187473 41 H 4.193209 4.530802 4.925958 10.705738 4.579140 42 H 7.131760 6.238979 8.278719 14.917991 7.133577 43 H 6.719502 6.099587 7.446000 14.697895 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915195 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672714 7.624175 7.538422 7.927537 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600587 7.281826 6.932478 7.069981 7.209779 40 H 6.823153 5.136236 4.616773 4.606909 4.785986 41 H 3.998272 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875313 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004851 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028008 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138781 7.053638 28 C 10.081875 10.990146 10.720331 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517734 9.375583 30 C 10.324191 11.431945 11.451327 10.356727 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081530 7.312733 6.805661 33 H 9.096066 10.058668 10.111655 9.203614 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393280 6.409445 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217673 33 H 3.136267 3.644279 4.052977 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546221 5.224233 5.204019 37 H 9.140577 8.371167 9.278390 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435246 7.361172 9.473812 5.014763 8.079271 40 H 7.117526 6.436867 7.552851 2.747204 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638925 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232325 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426665 42 H 11.086757 12.243473 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134064 11.538731 9.227538 44 H 6.028010 7.105941 9.058810 8.293858 6.098471 45 H 4.823542 5.523788 7.339830 6.663870 4.587479 46 H 5.805570 6.870566 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153674 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192733 6.079798 1.772981 0.000000 46 H 3.491012 6.396253 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899655034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2965 2787. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000000181 -0.000000106 2 9 0.000000162 0.000000552 0.000000298 3 9 0.000000226 0.000000993 0.000000261 4 8 0.000000048 0.000000166 -0.000000202 5 7 -0.000000048 0.000000041 0.000000481 6 7 0.000000116 -0.000000108 0.000000761 7 7 -0.000000099 0.000000160 0.000000793 8 7 -0.000000069 -0.000000135 -0.000000310 9 7 -0.000000425 -0.000001267 -0.000000664 10 6 0.000000082 -0.000000276 0.000000603 11 6 0.000000241 0.000000279 0.000000754 12 6 0.000000262 0.000000037 0.000000257 13 6 0.000000212 0.000000360 0.000000207 14 6 0.000000113 0.000000077 -0.000000105 15 6 -0.000000002 0.000000416 -0.000000293 16 6 -0.000000141 -0.000000051 -0.000000255 17 6 -0.000000123 -0.000000332 -0.000000488 18 6 -0.000000181 -0.000000514 -0.000000042 19 6 -0.000000318 -0.000001167 -0.000000588 20 6 -0.000000208 -0.000000534 -0.000000457 21 6 -0.000000260 -0.000000826 -0.000000522 22 6 -0.000000225 -0.000001029 -0.000000533 23 6 -0.000000360 -0.000000925 -0.000000444 24 6 -0.000000355 -0.000000660 -0.000000570 25 6 -0.000000155 -0.000000553 -0.000000379 26 6 0.000000219 0.000000503 0.000000139 27 6 0.000000226 0.000000572 0.000000181 28 6 0.000000216 0.000000880 0.000000170 29 6 0.000000349 0.000000998 0.000000376 30 6 0.000000260 0.000000870 0.000000450 31 6 0.000000081 0.000000719 0.000000142 32 1 0.000000058 -0.000000202 0.000000789 33 1 0.000000217 0.000000358 0.000000821 34 1 -0.000000051 -0.000000053 0.000000124 35 1 0.000000102 0.000000363 -0.000000036 36 1 -0.000000175 -0.000000602 -0.000000382 37 1 -0.000000272 -0.000000874 -0.000000372 38 1 -0.000000358 -0.000001207 -0.000000495 39 1 -0.000000217 -0.000000664 -0.000000508 40 1 -0.000000131 -0.000000352 -0.000000421 41 1 0.000000112 0.000000543 0.000000138 42 1 0.000000357 0.000001178 0.000000445 43 1 0.000000295 0.000000984 0.000000462 44 1 0.000000101 0.000000141 0.000000407 45 1 -0.000000042 -0.000000057 0.000000322 46 1 0.000000061 0.000000387 -0.000000410 47 1 0.000000040 0.000000388 -0.000000504 48 1 0.000000118 0.000000605 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000461 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 0.000000047 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -1.05D-11 DEPred=-1.46D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00731 Eigenvalues --- 0.00884 0.00957 0.01285 0.01465 0.01653 Eigenvalues --- 0.01805 0.01902 0.02040 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02268 0.02279 0.02294 0.02400 Eigenvalues --- 0.02437 0.02501 0.03168 0.04599 0.04745 Eigenvalues --- 0.04868 0.05015 0.05451 0.05549 0.05599 Eigenvalues --- 0.05716 0.05930 0.06182 0.06704 0.07348 Eigenvalues --- 0.07417 0.08493 0.08739 0.09806 0.12690 Eigenvalues --- 0.14941 0.15336 0.15850 0.15897 0.15951 Eigenvalues --- 0.15978 0.16001 0.16003 0.16010 0.16013 Eigenvalues --- 0.16023 0.16089 0.16168 0.16932 0.18253 Eigenvalues --- 0.19092 0.19502 0.20891 0.21673 0.22117 Eigenvalues --- 0.22247 0.22891 0.23067 0.23471 0.23855 Eigenvalues --- 0.24129 0.24507 0.24803 0.24916 0.25035 Eigenvalues --- 0.25143 0.25275 0.25726 0.26249 0.26406 Eigenvalues --- 0.27327 0.28151 0.29505 0.30070 0.30756 Eigenvalues --- 0.32803 0.33481 0.34451 0.34498 0.34545 Eigenvalues --- 0.34694 0.34720 0.34799 0.34867 0.35345 Eigenvalues --- 0.35417 0.35456 0.35462 0.35498 0.35515 Eigenvalues --- 0.35681 0.35915 0.35991 0.36499 0.36913 Eigenvalues --- 0.39510 0.40772 0.41456 0.42084 0.42421 Eigenvalues --- 0.43006 0.43962 0.45494 0.45732 0.46731 Eigenvalues --- 0.46838 0.46923 0.47197 0.47639 0.47713 Eigenvalues --- 0.48086 0.48555 0.49442 0.51518 0.52295 Eigenvalues --- 0.52708 0.54273 0.54329 0.56662 0.59554 Eigenvalues --- 0.62731 0.68191 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.81599255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06380561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 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-0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.509673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810987 2.800687 3 9 0 2.378691 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762714 4.214035 11.975186 10 6 0 3.041595 11.794658 5.598153 11 6 0 1.484707 12.195796 4.270872 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362918 9.014385 25 6 0 1.328916 5.935777 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848199 6.108804 33 1 0 0.841411 12.589007 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028018 6.773328 10.479557 38 1 0 0.624584 5.739858 11.976439 39 1 0 3.197506 4.971870 8.612779 40 1 0 1.520083 5.989954 7.106785 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447560 10.832060 -0.976953 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368711 9 N 9.343694 12.686287 13.152306 9.015058 10.156671 10 C 7.200603 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030832 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713130 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251693 7.980686 9.156944 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629832 6.963825 7.947074 23 C 6.760149 10.211669 11.211526 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124749 25 C 4.977725 7.983204 8.967963 4.470133 6.101137 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927343 6.825312 4.780876 3.122297 33 H 6.780869 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221735 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362261 6.580455 7.292213 38 H 6.767612 10.808249 12.679059 7.986220 8.798243 39 H 7.118222 9.743073 9.745501 5.795174 7.449812 40 H 4.921006 7.362157 7.956839 3.617958 5.598932 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473415 2.616816 5.170676 47 H 3.463874 4.388758 6.571204 3.937271 5.953896 48 H 4.608625 3.471175 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165247 11.246002 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932392 0.000000 11 C 2.201813 1.320710 5.656397 11.324940 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296247 4.405668 2.967811 10.007295 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230974 10.370672 6.482976 1.162281 9.083452 20 C 5.612500 7.850216 2.461056 5.390268 6.832293 21 C 6.527312 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175281 9.381424 5.086048 2.591316 8.147607 24 C 6.350494 8.512172 4.248105 3.509706 7.323600 25 C 5.516721 7.707613 2.867417 4.831874 6.624788 26 C 4.029905 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182394 11.512816 4.780386 28 C 5.492083 5.049190 6.531706 12.827136 5.631159 29 C 6.183694 5.512568 7.205238 13.915919 6.307437 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630591 1.081780 33 H 3.230547 2.148194 6.152338 12.270768 3.145010 34 H 3.233824 5.008847 1.918665 8.161365 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897158 9.108575 4.071664 5.633649 8.099606 38 H 8.084155 10.316577 5.833853 3.489413 9.120586 39 H 6.609892 8.654982 4.888187 3.492786 7.460745 40 H 5.103521 7.185875 2.519627 5.646646 6.187532 41 H 4.193191 4.530807 4.925960 10.705736 4.579126 42 H 7.131743 6.238969 8.278720 14.917990 7.133557 43 H 6.719492 6.099574 7.445999 14.697894 6.984754 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363289 8.961945 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370715 6.405217 6.525330 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354875 6.826163 6.591802 6.594008 6.867149 25 C 7.378077 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712763 3.581058 2.532266 3.619931 3.662261 28 C 4.377265 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360858 4.392171 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124335 5.740306 5.872065 4.948582 5.669585 37 H 8.617697 6.560479 6.818301 6.309479 7.041300 38 H 10.089336 8.347518 8.554446 8.272134 8.857642 39 H 8.600636 7.281847 6.932490 7.069983 7.209768 40 H 6.823205 5.136263 4.616791 4.606912 4.785974 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232395 6.549338 10.522920 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924997 7.037816 8.875339 7.129690 33 H 5.723045 7.621149 7.213003 11.279482 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136975 5.004843 9.877476 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138788 7.053646 28 C 10.081867 10.990138 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451326 10.356733 9.125759 31 C 8.970231 10.101687 10.182171 9.139729 7.877112 32 H 7.909150 8.356767 8.081554 7.312779 6.805704 33 H 9.096045 10.058653 10.111663 9.203642 8.147072 34 H 5.108787 6.001954 5.846324 4.728038 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667685 7.393287 6.409453 42 H 11.919853 12.916813 12.744680 11.534960 10.414688 43 H 11.054071 12.214038 12.316563 11.267977 10.004392 44 H 7.091749 8.249159 8.559219 7.780418 6.544215 45 H 5.418952 6.519000 6.815084 6.093767 4.902956 46 H 6.434930 7.421302 7.300127 6.144268 4.914785 47 H 6.773295 7.928658 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615731 6.440117 7.206130 7.217655 33 H 3.136284 3.644306 4.053004 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207847 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141684 8.176630 9.460160 10.594234 10.575124 40 H 5.886798 6.115956 7.455496 8.464835 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223459 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728330 8.546202 5.224231 5.204020 37 H 9.140561 8.371143 9.278349 5.638608 6.814368 38 H 11.037106 9.115499 10.903059 7.026462 8.939473 39 H 9.435258 7.361238 9.473858 5.014775 8.079274 40 H 7.117541 6.436931 7.552899 2.747226 5.623716 41 H 3.368710 5.271332 4.201180 3.168953 4.519356 42 H 3.389584 7.988493 4.821699 6.929528 6.058659 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551828 3.022915 46 H 4.247163 7.396644 6.232338 2.647489 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065148 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329136 5.426684 42 H 11.086756 12.243458 13.919492 11.570091 9.483835 43 H 9.718838 11.164161 13.134052 11.538743 9.227551 44 H 6.027995 7.105907 9.058785 8.293876 6.098494 45 H 4.823532 5.523755 7.339806 6.663890 4.587507 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371658 6.958674 8.857628 7.539992 5.153651 48 H 6.700754 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899168655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000000153 -0.000000269 2 9 0.000000178 0.000000548 0.000000325 3 9 0.000000279 0.000000957 0.000000240 4 8 0.000000067 0.000000183 0.000000027 5 7 0.000000089 -0.000000030 0.000000576 6 7 0.000000004 -0.000000063 0.000000462 7 7 0.000000302 0.000000061 0.000000936 8 7 -0.000000070 -0.000000153 -0.000000281 9 7 -0.000000426 -0.000001271 -0.000000667 10 6 0.000000067 -0.000000023 0.000000714 11 6 0.000000118 0.000000167 0.000000743 12 6 0.000000016 0.000000079 0.000000341 13 6 0.000000013 0.000000227 0.000000049 14 6 0.000000034 0.000000269 -0.000000124 15 6 0.000000074 0.000000421 -0.000000338 16 6 0.000000006 -0.000000022 -0.000000147 17 6 -0.000000205 -0.000000437 -0.000000290 18 6 -0.000000142 -0.000000349 -0.000000431 19 6 -0.000000290 -0.000001168 -0.000000520 20 6 -0.000000179 -0.000000617 -0.000000358 21 6 -0.000000272 -0.000000842 -0.000000377 22 6 -0.000000373 -0.000001009 -0.000000475 23 6 -0.000000285 -0.000000957 -0.000000553 24 6 -0.000000185 -0.000000709 -0.000000484 25 6 -0.000000203 -0.000000501 -0.000000471 26 6 0.000000127 0.000000511 0.000000211 27 6 0.000000159 0.000000638 0.000000179 28 6 0.000000241 0.000000858 0.000000300 29 6 0.000000288 0.000000996 0.000000362 30 6 0.000000269 0.000000893 0.000000367 31 6 0.000000228 0.000000629 0.000000343 32 1 0.000000027 -0.000000210 0.000000761 33 1 0.000000150 0.000000362 0.000000717 34 1 -0.000000010 -0.000000003 -0.000000062 35 1 0.000000062 0.000000296 -0.000000030 36 1 -0.000000197 -0.000000562 -0.000000421 37 1 -0.000000265 -0.000000911 -0.000000392 38 1 -0.000000362 -0.000001221 -0.000000496 39 1 -0.000000223 -0.000000642 -0.000000533 40 1 -0.000000132 -0.000000319 -0.000000418 41 1 0.000000149 0.000000515 0.000000092 42 1 0.000000340 0.000001187 0.000000427 43 1 0.000000301 0.000000988 0.000000457 44 1 0.000000078 0.000000163 0.000000416 45 1 0.000000033 -0.000000134 0.000000255 46 1 0.000000025 0.000000349 -0.000000411 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000610 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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 21 74 DE= -2.09D-11 DEPred=-7.51D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00321 0.00404 0.00724 Eigenvalues --- 0.00882 0.00953 0.01285 0.01473 0.01655 Eigenvalues --- 0.01805 0.01902 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02267 0.02281 0.02293 0.02396 Eigenvalues --- 0.02438 0.02501 0.03166 0.04595 0.04750 Eigenvalues --- 0.04858 0.05020 0.05440 0.05542 0.05598 Eigenvalues --- 0.05761 0.05897 0.06166 0.06703 0.07359 Eigenvalues --- 0.07377 0.08497 0.08743 0.09805 0.12693 Eigenvalues --- 0.14915 0.15343 0.15822 0.15898 0.15950 Eigenvalues --- 0.15979 0.16000 0.16003 0.16010 0.16013 Eigenvalues --- 0.16023 0.16088 0.16166 0.16945 0.18178 Eigenvalues --- 0.19131 0.19505 0.20946 0.21616 0.22115 Eigenvalues --- 0.22211 0.22875 0.23076 0.23474 0.23860 Eigenvalues --- 0.24129 0.24513 0.24806 0.24913 0.25036 Eigenvalues --- 0.25147 0.25285 0.25729 0.26251 0.26409 Eigenvalues --- 0.27346 0.28155 0.29507 0.30063 0.30764 Eigenvalues --- 0.32796 0.33474 0.34452 0.34498 0.34546 Eigenvalues --- 0.34694 0.34718 0.34808 0.34867 0.35344 Eigenvalues --- 0.35417 0.35457 0.35462 0.35498 0.35515 Eigenvalues --- 0.35682 0.35915 0.35990 0.36501 0.36859 Eigenvalues --- 0.39490 0.40810 0.41439 0.42075 0.42424 Eigenvalues --- 0.43014 0.43939 0.45493 0.45725 0.46726 Eigenvalues --- 0.46837 0.46924 0.47134 0.47638 0.47712 Eigenvalues --- 0.48087 0.48570 0.49447 0.51490 0.52292 Eigenvalues --- 0.52758 0.54273 0.54338 0.56651 0.59554 Eigenvalues --- 0.62724 0.68155 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.56209000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04646148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 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-0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.660051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043541 4 8 0 1.081967 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794649 5.598165 11 6 0 1.484729 12.195780 4.270864 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328929 5.935807 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108826 33 1 0 0.841443 12.588986 3.495922 34 1 0 0.910507 7.991736 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773279 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971925 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348401 7 N 7.623485 5.338848 5.635644 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175057 4.054931 2.080287 11 C 6.592682 4.030840 5.232565 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825340 4.780877 3.122297 33 H 6.780887 3.426226 5.023112 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745485 5.795158 7.449772 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723382 2.041690 46 H 4.206334 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390268 6.832281 21 C 6.527323 8.781621 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086048 2.591316 8.147588 24 C 6.350462 8.512131 4.248104 3.509707 7.323559 25 C 5.516688 7.707574 2.867415 4.831874 6.624748 26 C 4.029916 4.367323 4.424533 11.343387 4.657601 27 C 4.405118 4.470038 5.182393 11.512816 4.780400 28 C 5.492101 5.049192 6.531705 12.827136 5.631176 29 C 6.183710 5.512576 7.205237 13.915919 6.307454 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630563 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609845 8.654919 4.888184 3.492787 7.460685 40 H 5.103469 7.185813 2.519623 5.646646 6.187471 41 H 4.193209 4.530801 4.925958 10.705736 4.579138 42 H 7.131760 6.238978 8.278719 14.917990 7.133576 43 H 6.719502 6.099586 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513531 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370732 6.405236 6.525340 6.142855 6.763745 22 C 9.248892 7.484386 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927537 24 C 8.354842 6.826151 6.591795 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347540 8.554459 8.272138 8.857639 39 H 8.600585 7.281824 6.932477 7.069981 7.209779 40 H 6.823152 5.136234 4.616772 4.606909 4.785986 41 H 3.998271 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549338 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037805 8.875312 7.129674 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901162 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136989 5.004851 9.877479 6.125027 45 H 2.551098 3.918054 3.530348 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101694 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312731 6.805659 33 H 9.096065 10.058667 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919861 12.916820 12.744680 11.534952 10.414680 43 H 11.054080 12.214045 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418973 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615749 6.440141 7.206154 7.217673 33 H 3.136268 3.644280 4.052977 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053595 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546221 5.224232 5.204019 37 H 9.140578 8.371168 9.278390 5.638622 6.814374 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361169 9.473810 5.014762 8.079271 40 H 7.117525 6.436865 7.552850 2.747203 5.623711 41 H 3.368710 5.271351 4.201151 3.168953 4.519356 42 H 3.389585 7.988519 4.821681 6.929528 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562765 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426664 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134064 11.538730 9.227537 44 H 6.028010 7.105941 9.058810 8.293857 6.098470 45 H 4.823542 5.523789 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371687 4.036152 47 H 5.371649 6.958661 8.857620 7.540010 5.153673 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899775327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000174 -0.000000130 2 9 0.000000155 0.000000552 0.000000310 3 9 0.000000234 0.000000988 0.000000266 4 8 0.000000046 0.000000154 -0.000000124 5 7 -0.000000038 0.000000041 0.000000480 6 7 0.000000108 -0.000000169 0.000000726 7 7 -0.000000051 0.000000092 0.000000873 8 7 -0.000000011 -0.000000177 -0.000000270 9 7 -0.000000433 -0.000001262 -0.000000672 10 6 0.000000101 -0.000000144 0.000000562 11 6 0.000000240 0.000000306 0.000000725 12 6 0.000000199 0.000000055 0.000000278 13 6 0.000000175 0.000000300 0.000000189 14 6 0.000000102 0.000000131 -0.000000112 15 6 0.000000002 0.000000414 -0.000000309 16 6 -0.000000161 -0.000000022 -0.000000264 17 6 -0.000000111 -0.000000353 -0.000000473 18 6 -0.000000208 -0.000000489 -0.000000067 19 6 -0.000000156 -0.000001265 -0.000000433 20 6 -0.000000201 -0.000000549 -0.000000432 21 6 -0.000000278 -0.000000808 -0.000000557 22 6 -0.000000386 -0.000000960 -0.000000466 23 6 -0.000000392 -0.000000904 -0.000000510 24 6 -0.000000298 -0.000000667 -0.000000702 25 6 -0.000000217 -0.000000520 -0.000000404 26 6 0.000000190 0.000000512 0.000000161 27 6 0.000000228 0.000000585 0.000000165 28 6 0.000000222 0.000000883 0.000000185 29 6 0.000000325 0.000000996 0.000000390 30 6 0.000000278 0.000000869 0.000000418 31 6 0.000000115 0.000000702 0.000000172 32 1 0.000000048 -0.000000219 0.000000791 33 1 0.000000200 0.000000354 0.000000816 34 1 -0.000000040 -0.000000021 0.000000045 35 1 0.000000091 0.000000350 -0.000000036 36 1 -0.000000166 -0.000000585 -0.000000404 37 1 -0.000000249 -0.000000876 -0.000000370 38 1 -0.000000340 -0.000001205 -0.000000465 39 1 -0.000000197 -0.000000689 -0.000000509 40 1 -0.000000131 -0.000000363 -0.000000410 41 1 0.000000122 0.000000535 0.000000133 42 1 0.000000353 0.000001180 0.000000444 43 1 0.000000296 0.000000983 0.000000465 44 1 0.000000097 0.000000141 0.000000406 45 1 -0.000000032 -0.000000075 0.000000320 46 1 0.000000060 0.000000374 -0.000000406 47 1 0.000000043 0.000000395 -0.000000498 48 1 0.000000116 0.000000605 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000460 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 0.000000048 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 21 75 DE= 1.32D-11 DEPred=-6.66D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00408 0.00737 Eigenvalues --- 0.00882 0.00960 0.01288 0.01465 0.01653 Eigenvalues --- 0.01805 0.01902 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02269 0.02279 0.02294 0.02402 Eigenvalues --- 0.02438 0.02500 0.03168 0.04600 0.04743 Eigenvalues --- 0.04875 0.05016 0.05449 0.05550 0.05598 Eigenvalues --- 0.05688 0.05947 0.06197 0.06703 0.07333 Eigenvalues --- 0.07420 0.08494 0.08729 0.09805 0.12689 Eigenvalues --- 0.14916 0.15333 0.15860 0.15895 0.15950 Eigenvalues --- 0.15979 0.16000 0.16004 0.16012 0.16012 Eigenvalues --- 0.16022 0.16093 0.16168 0.16938 0.18276 Eigenvalues --- 0.19078 0.19502 0.20838 0.21668 0.22114 Eigenvalues --- 0.22251 0.22873 0.23065 0.23473 0.23852 Eigenvalues --- 0.24120 0.24517 0.24802 0.24910 0.25035 Eigenvalues --- 0.25149 0.25274 0.25726 0.26258 0.26397 Eigenvalues --- 0.27319 0.28171 0.29507 0.30070 0.30757 Eigenvalues --- 0.32813 0.33491 0.34451 0.34502 0.34543 Eigenvalues --- 0.34697 0.34723 0.34784 0.34863 0.35343 Eigenvalues --- 0.35418 0.35458 0.35466 0.35498 0.35516 Eigenvalues --- 0.35682 0.35918 0.35993 0.36487 0.36902 Eigenvalues --- 0.39502 0.40852 0.41468 0.42230 0.42427 Eigenvalues --- 0.42999 0.44045 0.45478 0.45638 0.46722 Eigenvalues --- 0.46864 0.46923 0.47181 0.47636 0.47703 Eigenvalues --- 0.48087 0.48589 0.49395 0.51502 0.52272 Eigenvalues --- 0.52722 0.54277 0.54317 0.56670 0.59537 Eigenvalues --- 0.62657 0.68183 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.82808890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04780086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.356150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691586 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378695 9.373298 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956961 7 7 0 2.706309 12.604646 4.562066 8 7 0 -0.487936 7.381306 6.489930 9 7 0 3.762712 4.214031 11.975187 10 6 0 3.041593 11.794661 5.598148 11 6 0 1.484700 12.195801 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473501 7.892410 5.806008 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694985 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364960 10.059893 22 6 0 0.815831 5.791437 10.910036 23 6 0 2.015226 5.285468 10.389868 24 6 0 2.268800 5.362905 9.014384 25 6 0 1.328910 5.935765 8.172655 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728453 0.660368 29 6 0 0.325422 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993759 11.848203 6.108797 33 1 0 0.841399 12.589015 3.495950 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733393 7.070424 8.955205 37 1 0 -1.028009 6.773348 10.479559 38 1 0 0.624592 5.739877 11.976442 39 1 0 3.197496 4.971847 8.612777 40 1 0 1.520074 5.989933 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447563 10.832063 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 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6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156948 20 C 3.980199 7.628676 9.475722 4.753256 6.040097 21 C 4.696307 8.719641 10.832598 6.077245 7.038110 22 C 6.070203 9.945186 11.629831 6.963823 7.947069 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302968 9.906624 5.608487 7.124759 25 C 4.977725 7.983207 8.967967 4.470138 6.101147 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984183 6.927339 6.825303 4.780875 3.122297 33 H 6.780863 3.426215 5.023153 4.279780 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837481 37 H 4.420318 8.730372 11.362255 6.580449 7.292200 38 H 6.767613 10.808244 12.679056 7.986216 8.798234 39 H 7.118221 9.743079 9.745508 5.795181 7.449828 40 H 4.921005 7.362163 7.956847 3.617968 5.598951 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150871 2.310001 6.141867 3.358601 2.072824 45 H 3.490233 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473418 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165253 11.246011 7.628085 0.000000 10 C 1.320725 1.357187 5.721063 9.932401 0.000000 11 C 2.201814 1.320710 5.656400 11.324946 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732346 6.921334 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027271 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230980 10.370680 6.482977 1.162281 9.083461 20 C 5.612503 7.850219 2.461056 5.390268 6.832298 21 C 6.527307 8.781603 3.730560 4.829838 7.703864 22 C 7.251712 9.502128 4.874918 3.508114 8.319186 23 C 7.175286 9.381431 5.086048 2.591316 8.147614 24 C 6.350506 8.512189 4.248106 3.509707 7.323617 25 C 5.516733 7.707629 2.867417 4.831874 6.624804 26 C 4.029900 4.367322 4.424534 11.343387 4.657589 27 C 4.405095 4.470041 5.182395 11.512818 4.780382 28 C 5.492076 5.049190 6.531706 12.827138 5.631153 29 C 6.183688 5.512566 7.205238 13.915920 6.307431 30 C 5.923173 5.425251 6.685441 13.785935 6.214354 31 C 4.914938 4.873019 5.359981 12.565628 5.439385 32 H 2.099875 2.149909 6.339087 9.630602 1.081780 33 H 3.230547 2.148194 6.152340 12.270774 3.145010 34 H 3.233824 5.008852 1.918666 8.161366 4.367774 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880997 8.917266 3.349076 7.712240 8.181608 37 H 6.897146 9.108561 4.071662 5.633650 8.099593 38 H 8.084148 10.316568 5.833852 3.489413 9.120578 39 H 6.609910 8.655007 4.888188 3.492786 7.460770 40 H 5.103542 7.185900 2.519629 5.646647 6.187557 41 H 4.193184 4.530810 4.925960 10.705738 4.579122 42 H 7.131736 6.238966 8.278720 14.917991 7.133550 43 H 6.719487 6.099569 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629792 6.947303 2.986552 9.629676 6.653495 47 H 6.630695 7.912301 3.468100 10.536594 7.734313 48 H 6.079509 6.931707 4.176624 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204849 4.782258 4.812764 3.912265 4.670030 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363294 8.961945 8.923800 8.915194 9.256439 20 C 7.376896 5.359674 5.278812 4.930374 5.474304 21 C 8.370708 6.405210 6.525326 6.142850 6.763749 22 C 9.248876 7.484366 7.591473 7.340463 7.878836 23 C 9.245336 7.672711 7.624173 7.538420 7.927533 24 C 8.354888 6.826169 6.591806 6.594009 6.867147 25 C 7.378089 5.627206 5.336134 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534598 2.995493 27 C 3.712767 3.581058 2.532266 3.619931 3.662262 28 C 4.377268 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392170 3.848247 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577800 4.862022 5.900534 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124330 5.740302 5.872063 4.948582 5.669587 37 H 8.617682 6.560467 6.818294 6.309477 7.041302 38 H 10.089326 8.347509 8.554442 8.272133 8.857644 39 H 8.600657 7.281856 6.932497 7.069984 7.209765 40 H 6.823226 5.136275 4.616800 4.606914 4.785969 41 H 3.998291 3.821011 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217811 2.780722 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755065 7.924999 7.037819 8.875349 7.129695 33 H 5.723044 7.621144 7.213002 11.279487 8.074446 34 H 2.433736 4.182067 3.166857 7.099152 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136970 5.004840 9.877476 6.125018 45 H 2.551097 3.918040 3.530340 8.123072 4.475484 46 H 2.764024 4.794098 4.184389 8.566089 5.079597 47 H 2.689798 4.480958 4.392636 9.427236 5.577713 48 H 3.434260 5.704088 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074295 9.028007 7.919020 6.708084 27 C 8.699060 9.606955 9.361171 8.138792 7.053651 28 C 10.081864 10.990136 10.720331 9.476316 8.415477 29 C 10.842397 11.850328 11.706963 10.517744 9.375594 30 C 10.324179 11.431934 11.451326 10.356736 9.125763 31 C 8.970228 10.101684 10.182171 9.139732 7.877115 32 H 7.909147 8.356766 8.081563 7.312797 6.805721 33 H 9.096037 10.058648 10.111666 9.203654 8.147084 34 H 5.108785 6.001953 5.846325 4.728042 3.535715 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409458 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054067 12.214035 12.316563 11.267981 10.004396 44 H 7.091741 8.249152 8.559217 7.780422 6.544219 45 H 5.418944 6.518993 6.815083 6.093772 4.902962 46 H 6.434932 7.421303 7.300126 6.144265 4.914782 47 H 6.773299 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928240 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615724 6.440108 7.206122 7.217648 33 H 3.136290 3.644316 4.053014 4.054686 3.593219 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336881 9.143946 10.513532 11.160254 10.517629 38 H 10.053579 10.631703 12.017010 12.847747 12.383264 39 H 8.141691 8.176638 9.460167 10.594241 10.575130 40 H 5.886806 6.115965 7.455504 8.464842 8.307027 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734631 5.440587 5.223461 47 H 4.004872 4.723968 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999040 4.948898 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546195 5.224231 5.204020 37 H 9.140554 8.371132 9.278333 5.638603 6.814365 38 H 11.037101 9.115492 10.903048 7.026459 8.939472 39 H 9.435264 7.361265 9.473878 5.014781 8.079276 40 H 7.117548 6.436957 7.552920 2.747237 5.623718 41 H 3.368710 5.271326 4.201191 3.168952 4.519356 42 H 3.389584 7.988484 4.821705 6.929528 6.058659 43 H 2.135534 8.008314 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551827 3.022916 46 H 4.247165 7.396643 6.232345 2.647488 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807338 10.091251 7.329144 5.426693 42 H 11.086756 12.243452 13.919487 11.570098 9.483842 43 H 9.718837 11.164154 13.134047 11.538749 9.227557 44 H 6.027990 7.105893 9.058775 8.293885 6.098503 45 H 4.823528 5.523741 7.339796 6.663899 4.587518 46 H 5.805578 6.870574 8.446513 6.371670 4.036129 47 H 5.371661 6.958680 8.857632 7.539986 5.153643 48 H 6.700755 8.106611 9.918254 8.081820 5.696862 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898562358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1331 708. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000131 -0.000000301 2 9 0.000000201 0.000000541 0.000000313 3 9 0.000000283 0.000000958 0.000000227 4 8 0.000000078 0.000000225 -0.000000046 5 7 0.000000222 -0.000000012 0.000000589 6 7 -0.000000095 0.000000002 0.000000459 7 7 0.000000310 0.000000138 0.000000861 8 7 -0.000000142 -0.000000130 -0.000000268 9 7 -0.000000437 -0.000001268 -0.000000676 10 6 0.000000061 -0.000000142 0.000000767 11 6 0.000000020 0.000000109 0.000000760 12 6 0.000000019 0.000000103 0.000000339 13 6 0.000000005 0.000000258 0.000000010 14 6 0.000000044 0.000000228 -0.000000135 15 6 0.000000084 0.000000422 -0.000000331 16 6 0.000000019 -0.000000050 -0.000000079 17 6 -0.000000187 -0.000000453 -0.000000263 18 6 -0.000000049 -0.000000335 -0.000000523 19 6 -0.000000350 -0.000001123 -0.000000570 20 6 -0.000000163 -0.000000619 -0.000000397 21 6 -0.000000240 -0.000000860 -0.000000357 22 6 -0.000000294 -0.000001047 -0.000000508 23 6 -0.000000296 -0.000000951 -0.000000579 24 6 -0.000000214 -0.000000704 -0.000000390 25 6 -0.000000212 -0.000000501 -0.000000440 26 6 0.000000136 0.000000497 0.000000203 27 6 0.000000133 0.000000643 0.000000209 28 6 0.000000253 0.000000837 0.000000316 29 6 0.000000308 0.000001004 0.000000339 30 6 0.000000237 0.000000905 0.000000391 31 6 0.000000215 0.000000611 0.000000365 32 1 0.000000061 -0.000000196 0.000000771 33 1 0.000000174 0.000000360 0.000000727 34 1 -0.000000026 -0.000000053 0.000000032 35 1 0.000000066 0.000000298 -0.000000028 36 1 -0.000000234 -0.000000571 -0.000000392 37 1 -0.000000291 -0.000000913 -0.000000383 38 1 -0.000000365 -0.000001226 -0.000000515 39 1 -0.000000237 -0.000000627 -0.000000530 40 1 -0.000000124 -0.000000318 -0.000000414 41 1 0.000000140 0.000000519 0.000000084 42 1 0.000000339 0.000001188 0.000000419 43 1 0.000000301 0.000000990 0.000000448 44 1 0.000000084 0.000000160 0.000000434 45 1 0.000000057 -0.000000136 0.000000225 46 1 0.000000015 0.000000357 -0.000000415 47 1 0.000000026 0.000000399 -0.000000486 48 1 0.000000109 0.000000615 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000458 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 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 21 76 DE= 9.09D-13 DEPred=-1.36D-11 R=-6.71D-02 Trust test=-6.71D-02 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00331 0.00408 0.00725 Eigenvalues --- 0.00883 0.00952 0.01282 0.01476 0.01655 Eigenvalues --- 0.01805 0.01902 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02268 0.02282 0.02293 0.02397 Eigenvalues --- 0.02439 0.02501 0.03166 0.04591 0.04751 Eigenvalues --- 0.04863 0.05022 0.05440 0.05540 0.05597 Eigenvalues --- 0.05767 0.05896 0.06167 0.06701 0.07360 Eigenvalues --- 0.07367 0.08500 0.08726 0.09803 0.12694 Eigenvalues --- 0.14904 0.15348 0.15804 0.15898 0.15952 Eigenvalues --- 0.15981 0.16000 0.16004 0.16011 0.16012 Eigenvalues --- 0.16022 0.16090 0.16169 0.16954 0.18169 Eigenvalues --- 0.19126 0.19493 0.20930 0.21592 0.22113 Eigenvalues --- 0.22192 0.22864 0.23074 0.23475 0.23859 Eigenvalues --- 0.24129 0.24504 0.24806 0.24911 0.25036 Eigenvalues --- 0.25153 0.25286 0.25729 0.26259 0.26413 Eigenvalues --- 0.27342 0.28180 0.29507 0.30057 0.30769 Eigenvalues --- 0.32790 0.33460 0.34452 0.34497 0.34545 Eigenvalues --- 0.34694 0.34723 0.34813 0.34870 0.35343 Eigenvalues --- 0.35418 0.35458 0.35467 0.35498 0.35516 Eigenvalues --- 0.35683 0.35916 0.35991 0.36502 0.36830 Eigenvalues --- 0.39491 0.40834 0.41433 0.42177 0.42422 Eigenvalues --- 0.43020 0.43958 0.45489 0.45663 0.46709 Eigenvalues --- 0.46850 0.46924 0.47105 0.47637 0.47717 Eigenvalues --- 0.48086 0.48577 0.49490 0.51460 0.52278 Eigenvalues --- 0.52811 0.54270 0.54363 0.56659 0.59539 Eigenvalues --- 0.62670 0.68146 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.27798352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04567863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 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0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000025 0.000004 NO Predicted change in Energy=-1.369821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815815 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108827 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773279 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612787 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204051 3.084474 1.348400 7 N 7.623485 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054931 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251694 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608475 7.124725 25 C 4.977727 7.983198 8.967954 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825342 4.780877 3.122297 33 H 6.780887 3.426226 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679071 7.986233 8.798267 39 H 7.118224 9.743061 9.745486 5.795159 7.449773 40 H 4.921008 7.362144 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763673 5.444109 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571199 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612493 7.850207 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381407 5.086049 2.591316 8.147589 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831875 6.624749 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780401 28 C 5.492102 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512577 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654921 4.888185 3.492787 7.460686 40 H 5.103470 7.185814 2.519623 5.646647 6.187472 41 H 4.193209 4.530802 4.925958 10.705738 4.579139 42 H 7.131760 6.238979 8.278719 14.917991 7.133577 43 H 6.719502 6.099587 7.446000 14.697895 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915196 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927538 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600586 7.281825 6.932478 7.069981 7.209779 40 H 6.823152 5.136235 4.616773 4.606909 4.785987 41 H 3.998272 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924992 7.037804 8.875313 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004851 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990146 10.720330 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517733 9.375583 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081530 7.312732 6.805660 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780410 6.544206 45 H 5.418973 6.519017 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206155 7.217673 33 H 3.136267 3.644279 4.052977 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847764 12.383282 39 H 8.141671 8.176616 9.460146 10.594220 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728325 8.546221 5.224233 5.204019 37 H 9.140578 8.371167 9.278390 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361171 9.473811 5.014763 8.079271 40 H 7.117526 6.436866 7.552850 2.747204 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008339 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134065 11.538731 9.227538 44 H 6.028010 7.105941 9.058810 8.293858 6.098471 45 H 4.823542 5.523789 7.339831 6.663870 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899528971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000181 -0.000000109 2 9 0.000000164 0.000000551 0.000000300 3 9 0.000000226 0.000000993 0.000000262 4 8 0.000000046 0.000000165 -0.000000191 5 7 -0.000000048 0.000000047 0.000000474 6 7 0.000000118 -0.000000118 0.000000765 7 7 -0.000000107 0.000000150 0.000000796 8 7 -0.000000060 -0.000000141 -0.000000300 9 7 -0.000000414 -0.000001273 -0.000000654 10 6 0.000000085 -0.000000265 0.000000600 11 6 0.000000245 0.000000286 0.000000749 12 6 0.000000257 0.000000036 0.000000258 13 6 0.000000214 0.000000351 0.000000207 14 6 0.000000113 0.000000080 -0.000000104 15 6 -0.000000001 0.000000418 -0.000000295 16 6 -0.000000153 -0.000000043 -0.000000258 17 6 -0.000000117 -0.000000335 -0.000000490 18 6 -0.000000184 -0.000000516 -0.000000035 19 6 -0.000000315 -0.000001169 -0.000000585 20 6 -0.000000206 -0.000000536 -0.000000454 21 6 -0.000000266 -0.000000821 -0.000000533 22 6 -0.000000255 -0.000001017 -0.000000516 23 6 -0.000000348 -0.000000932 -0.000000437 24 6 -0.000000343 -0.000000661 -0.000000601 25 6 -0.000000167 -0.000000547 -0.000000384 26 6 0.000000215 0.000000504 0.000000140 27 6 0.000000229 0.000000573 0.000000178 28 6 0.000000217 0.000000880 0.000000171 29 6 0.000000346 0.000000998 0.000000378 30 6 0.000000262 0.000000869 0.000000448 31 6 0.000000081 0.000000719 0.000000144 32 1 0.000000058 -0.000000204 0.000000791 33 1 0.000000218 0.000000356 0.000000824 34 1 -0.000000051 -0.000000048 0.000000115 35 1 0.000000101 0.000000363 -0.000000037 36 1 -0.000000173 -0.000000601 -0.000000386 37 1 -0.000000270 -0.000000875 -0.000000373 38 1 -0.000000356 -0.000001208 -0.000000494 39 1 -0.000000217 -0.000000665 -0.000000506 40 1 -0.000000132 -0.000000352 -0.000000419 41 1 0.000000112 0.000000543 0.000000138 42 1 0.000000357 0.000001178 0.000000445 43 1 0.000000295 0.000000984 0.000000462 44 1 0.000000100 0.000000141 0.000000406 45 1 -0.000000041 -0.000000059 0.000000323 46 1 0.000000061 0.000000386 -0.000000409 47 1 0.000000041 0.000000388 -0.000000503 48 1 0.000000118 0.000000605 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000046 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -3.64D-12 DEPred=-1.37D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00730 Eigenvalues --- 0.00880 0.00957 0.01286 0.01469 0.01654 Eigenvalues --- 0.01805 0.01903 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02269 0.02281 0.02294 0.02400 Eigenvalues --- 0.02438 0.02501 0.03168 0.04600 0.04746 Eigenvalues --- 0.04869 0.05017 0.05451 0.05549 0.05599 Eigenvalues --- 0.05719 0.05933 0.06187 0.06701 0.07355 Eigenvalues --- 0.07417 0.08493 0.08739 0.09809 0.12693 Eigenvalues --- 0.14932 0.15339 0.15860 0.15896 0.15952 Eigenvalues --- 0.15980 0.16000 0.16004 0.16011 0.16013 Eigenvalues --- 0.16023 0.16093 0.16172 0.16944 0.18251 Eigenvalues --- 0.19100 0.19505 0.20902 0.21658 0.22116 Eigenvalues --- 0.22241 0.22880 0.23066 0.23473 0.23853 Eigenvalues --- 0.24124 0.24510 0.24805 0.24913 0.25036 Eigenvalues --- 0.25153 0.25276 0.25728 0.26258 0.26403 Eigenvalues --- 0.27327 0.28185 0.29507 0.30085 0.30762 Eigenvalues --- 0.32821 0.33470 0.34451 0.34500 0.34543 Eigenvalues --- 0.34695 0.34726 0.34788 0.34870 0.35345 Eigenvalues --- 0.35417 0.35458 0.35467 0.35498 0.35517 Eigenvalues --- 0.35683 0.35919 0.35994 0.36493 0.36908 Eigenvalues --- 0.39512 0.40772 0.41480 0.42230 0.42425 Eigenvalues --- 0.43010 0.44024 0.45491 0.45700 0.46730 Eigenvalues --- 0.46858 0.46924 0.47195 0.47641 0.47717 Eigenvalues --- 0.48085 0.48588 0.49448 0.51514 0.52316 Eigenvalues --- 0.52730 0.54283 0.54351 0.56684 0.59559 Eigenvalues --- 0.62695 0.68197 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.81865089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06285516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03480 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 -0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 -0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 -0.00000 0.00000 -0.00000 -0.00000 1.34189 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87532 -0.00000 0.00000 -0.00002 -0.00002 2.87530 D74 -0.26786 -0.00000 0.00000 -0.00002 -0.00002 -0.26788 D75 -0.28250 -0.00000 0.00000 -0.00002 -0.00002 -0.28252 D76 2.85750 -0.00000 0.00000 -0.00002 -0.00002 2.85748 D77 3.12958 0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 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-0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.745545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378691 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706316 12.604638 4.562065 8 7 0 -0.487937 7.381308 6.489931 9 7 0 3.762714 4.214034 11.975186 10 6 0 3.041595 11.794658 5.598152 11 6 0 1.484707 12.195796 4.270872 12 6 0 -0.111031 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694987 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059892 22 6 0 0.815826 5.791428 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268805 5.362918 9.014385 25 6 0 1.328915 5.935777 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848200 6.108804 33 1 0 0.841410 12.589008 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733394 7.070421 8.955205 37 1 0 -1.028018 6.773328 10.479557 38 1 0 0.624584 5.739858 11.976439 39 1 0 3.197506 4.971869 8.612779 40 1 0 1.520083 5.989953 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447560 10.832060 -0.976953 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939806 11.085913 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623476 5.338838 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152306 9.015059 10.156672 10 C 7.200603 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030832 5.232575 3.793923 1.345090 12 C 4.083416 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156945 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629833 6.963825 7.947074 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124749 25 C 4.977725 7.983204 8.967963 4.470133 6.101137 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927342 6.825312 4.780876 3.122297 33 H 6.780869 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362261 6.580455 7.292213 38 H 6.767612 10.808249 12.679060 7.986220 8.798243 39 H 7.118222 9.743073 9.745501 5.795174 7.449812 40 H 4.921006 7.362157 7.956839 3.617958 5.598933 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170676 47 H 3.463874 4.388758 6.571204 3.937271 5.953896 48 H 4.608625 3.471176 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165248 11.246003 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932393 0.000000 11 C 2.201814 1.320710 5.656398 11.324941 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405668 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224959 7.352871 1.377458 6.859067 6.529222 19 C 8.230975 10.370673 6.482977 1.162281 9.083453 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527312 8.781609 3.730561 4.829838 7.703869 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175282 9.381425 5.086048 2.591316 8.147607 24 C 6.350494 8.512173 4.248105 3.509706 7.323601 25 C 5.516721 7.707614 2.867417 4.831874 6.624789 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182394 11.512817 4.780386 28 C 5.492083 5.049190 6.531706 12.827136 5.631159 29 C 6.183694 5.512568 7.205238 13.915919 6.307437 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630592 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008847 1.918665 8.161366 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897158 9.108575 4.071664 5.633649 8.099606 38 H 8.084156 10.316578 5.833853 3.489413 9.120586 39 H 6.609893 8.654983 4.888187 3.492786 7.460746 40 H 5.103522 7.185876 2.519627 5.646646 6.187533 41 H 4.193190 4.530807 4.925960 10.705737 4.579126 42 H 7.131742 6.238969 8.278720 14.917990 7.133556 43 H 6.719491 6.099574 7.445999 14.697894 6.984753 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363290 8.961945 8.923799 8.915194 9.256439 20 C 7.376894 5.359675 5.278813 4.930374 5.474304 21 C 8.370715 6.405217 6.525330 6.142851 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354876 6.826163 6.591802 6.594008 6.867149 25 C 7.378077 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124335 5.740306 5.872065 4.948582 5.669585 37 H 8.617697 6.560479 6.818300 6.309479 7.041300 38 H 10.089336 8.347518 8.554446 8.272134 8.857642 39 H 8.600637 7.281847 6.932491 7.069983 7.209768 40 H 6.823206 5.136264 4.616791 4.606912 4.785973 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759535 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755064 7.924998 7.037816 8.875340 7.129690 33 H 5.723045 7.621149 7.213003 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136975 5.004843 9.877477 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138788 7.053647 28 C 10.081867 10.990139 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451326 10.356733 9.125759 31 C 8.970231 10.101687 10.182171 9.139729 7.877112 32 H 7.909151 8.356767 8.081555 7.312780 6.805705 33 H 9.096045 10.058653 10.111663 9.203643 8.147072 34 H 5.108787 6.001955 5.846324 4.728039 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393288 6.409454 42 H 11.919853 12.916813 12.744680 11.534960 10.414688 43 H 11.054070 12.214038 12.316563 11.267977 10.004393 44 H 7.091749 8.249159 8.559219 7.780418 6.544215 45 H 5.418952 6.519000 6.815084 6.093767 4.902957 46 H 6.434930 7.421302 7.300127 6.144268 4.914785 47 H 6.773295 7.928658 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440116 7.206130 7.217654 33 H 3.136284 3.644306 4.053004 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336887 9.143952 10.513538 11.160260 10.517636 38 H 10.053583 10.631707 12.017014 12.847751 12.383269 39 H 8.141685 8.176631 9.460160 10.594234 10.575124 40 H 5.886798 6.115957 7.455496 8.464835 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728331 8.546202 5.224231 5.204020 37 H 9.140561 8.371144 9.278349 5.638608 6.814368 38 H 11.037106 9.115499 10.903059 7.026462 8.939473 39 H 9.435258 7.361239 9.473859 5.014775 8.079274 40 H 7.117541 6.436932 7.552900 2.747227 5.623716 41 H 3.368710 5.271331 4.201180 3.168953 4.519356 42 H 3.389584 7.988493 4.821699 6.929528 6.058659 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686777 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022915 46 H 4.247163 7.396644 6.232338 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065148 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329136 5.426684 42 H 11.086756 12.243458 13.919492 11.570091 9.483835 43 H 9.718838 11.164161 13.134052 11.538743 9.227551 44 H 6.027995 7.105907 9.058785 8.293877 6.098494 45 H 4.823532 5.523754 7.339806 6.663890 4.587507 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371658 6.958674 8.857628 7.539992 5.153651 48 H 6.700754 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898977872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000000150 -0.000000274 2 9 0.000000177 0.000000549 0.000000323 3 9 0.000000280 0.000000957 0.000000239 4 8 0.000000067 0.000000186 0.000000022 5 7 0.000000103 -0.000000035 0.000000584 6 7 -0.000000009 -0.000000053 0.000000448 7 7 0.000000316 0.000000072 0.000000932 8 7 -0.000000081 -0.000000149 -0.000000283 9 7 -0.000000426 -0.000001271 -0.000000667 10 6 0.000000066 -0.000000034 0.000000723 11 6 0.000000102 0.000000155 0.000000748 12 6 0.000000016 0.000000085 0.000000343 13 6 0.000000009 0.000000230 0.000000044 14 6 0.000000032 0.000000270 -0.000000125 15 6 0.000000075 0.000000419 -0.000000337 16 6 0.000000019 -0.000000031 -0.000000138 17 6 -0.000000208 -0.000000438 -0.000000283 18 6 -0.000000132 -0.000000343 -0.000000453 19 6 -0.000000322 -0.000001148 -0.000000548 20 6 -0.000000178 -0.000000617 -0.000000360 21 6 -0.000000267 -0.000000847 -0.000000362 22 6 -0.000000338 -0.000001024 -0.000000488 23 6 -0.000000281 -0.000000959 -0.000000551 24 6 -0.000000191 -0.000000712 -0.000000444 25 6 -0.000000192 -0.000000506 -0.000000469 26 6 0.000000130 0.000000509 0.000000212 27 6 0.000000152 0.000000640 0.000000185 28 6 0.000000243 0.000000855 0.000000303 29 6 0.000000289 0.000000997 0.000000360 30 6 0.000000265 0.000000895 0.000000368 31 6 0.000000233 0.000000624 0.000000347 32 1 0.000000030 -0.000000208 0.000000761 33 1 0.000000150 0.000000364 0.000000715 34 1 -0.000000008 -0.000000006 -0.000000058 35 1 0.000000062 0.000000294 -0.000000029 36 1 -0.000000201 -0.000000562 -0.000000416 37 1 -0.000000270 -0.000000909 -0.000000391 38 1 -0.000000364 -0.000001219 -0.000000501 39 1 -0.000000228 -0.000000639 -0.000000534 40 1 -0.000000133 -0.000000318 -0.000000420 41 1 0.000000150 0.000000514 0.000000091 42 1 0.000000340 0.000001187 0.000000426 43 1 0.000000301 0.000000989 0.000000456 44 1 0.000000079 0.000000161 0.000000418 45 1 0.000000035 -0.000000135 0.000000250 46 1 0.000000023 0.000000349 -0.000000411 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000610 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 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 0.000000028 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 21 78 DE= 1.96D-11 DEPred=-7.75D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00322 0.00403 0.00723 Eigenvalues --- 0.00879 0.00953 0.01286 0.01477 0.01657 Eigenvalues --- 0.01805 0.01903 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02268 0.02282 0.02293 0.02396 Eigenvalues --- 0.02439 0.02501 0.03168 0.04595 0.04752 Eigenvalues --- 0.04859 0.05022 0.05441 0.05541 0.05598 Eigenvalues --- 0.05768 0.05899 0.06166 0.06700 0.07367 Eigenvalues --- 0.07377 0.08498 0.08743 0.09808 0.12696 Eigenvalues --- 0.14908 0.15346 0.15829 0.15896 0.15952 Eigenvalues --- 0.15980 0.16000 0.16004 0.16011 0.16013 Eigenvalues --- 0.16023 0.16091 0.16169 0.16957 0.18176 Eigenvalues --- 0.19136 0.19505 0.20955 0.21603 0.22114 Eigenvalues --- 0.22206 0.22870 0.23074 0.23476 0.23858 Eigenvalues --- 0.24126 0.24514 0.24807 0.24910 0.25036 Eigenvalues --- 0.25158 0.25287 0.25730 0.26258 0.26410 Eigenvalues --- 0.27345 0.28189 0.29509 0.30077 0.30769 Eigenvalues --- 0.32814 0.33461 0.34452 0.34498 0.34544 Eigenvalues --- 0.34695 0.34723 0.34799 0.34871 0.35345 Eigenvalues --- 0.35417 0.35458 0.35467 0.35499 0.35517 Eigenvalues --- 0.35684 0.35919 0.35992 0.36497 0.36853 Eigenvalues --- 0.39502 0.40759 0.41468 0.42199 0.42426 Eigenvalues --- 0.43022 0.43985 0.45491 0.45702 0.46730 Eigenvalues --- 0.46857 0.46925 0.47132 0.47641 0.47719 Eigenvalues --- 0.48086 0.48601 0.49466 0.51486 0.52310 Eigenvalues --- 0.52787 0.54279 0.54375 0.56674 0.59560 Eigenvalues --- 0.62697 0.68160 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.62766414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04664118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.962495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081966 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489933 9 7 0 3.762720 4.214045 11.975188 10 6 0 3.041600 11.794648 5.598165 11 6 0 1.484729 12.195780 4.270864 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059888 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328929 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108826 33 1 0 0.841443 12.588986 3.495922 34 1 0 0.910507 7.991736 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955202 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971925 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499360 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348401 7 N 7.623485 5.338848 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175057 4.054931 2.080287 11 C 6.592682 4.030840 5.232565 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825340 4.780877 3.122297 33 H 6.780887 3.426226 5.023112 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745485 5.795158 7.449771 40 H 4.921008 7.362143 7.956820 3.617934 5.598886 41 H 6.556371 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723382 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781622 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381406 5.086049 2.591316 8.147587 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707574 2.867415 4.831875 6.624748 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470038 5.182393 11.512817 4.780400 28 C 5.492102 5.049193 6.531704 12.827136 5.631176 29 C 6.183710 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630562 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609845 8.654919 4.888185 3.492787 7.460684 40 H 5.103469 7.185812 2.519623 5.646647 6.187470 41 H 4.193209 4.530801 4.925958 10.705737 4.579138 42 H 7.131760 6.238978 8.278719 14.917990 7.133576 43 H 6.719502 6.099586 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536602 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961946 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370732 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927538 24 C 8.354842 6.826151 6.591795 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347541 8.554459 8.272138 8.857640 39 H 8.600585 7.281824 6.932477 7.069981 7.209779 40 H 6.823151 5.136234 4.616772 4.606909 4.785987 41 H 3.998271 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755057 7.924992 7.037804 8.875312 7.129673 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136989 5.004851 9.877479 6.125027 45 H 2.551098 3.918054 3.530348 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312730 6.805659 33 H 9.096065 10.058667 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919861 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418973 6.519016 6.815087 6.093755 4.902943 46 H 6.434928 7.421302 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136268 3.644280 4.052977 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728325 8.546221 5.224232 5.204019 37 H 9.140578 8.371168 9.278390 5.638622 6.814374 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361169 9.473810 5.014762 8.079271 40 H 7.117525 6.436865 7.552849 2.747203 5.623711 41 H 3.368710 5.271351 4.201151 3.168953 4.519356 42 H 3.389585 7.988519 4.821681 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426663 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134064 11.538730 9.227537 44 H 6.028010 7.105941 9.058810 8.293857 6.098470 45 H 4.823543 5.523789 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899674636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2371 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2575 448. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000000180 -0.000000126 2 9 0.000000157 0.000000551 0.000000311 3 9 0.000000235 0.000000989 0.000000265 4 8 0.000000045 0.000000152 -0.000000121 5 7 -0.000000042 0.000000021 0.000000501 6 7 0.000000106 -0.000000158 0.000000716 7 7 -0.000000030 0.000000090 0.000000890 8 7 -0.000000004 -0.000000157 -0.000000330 9 7 -0.000000371 -0.000001300 -0.000000615 10 6 0.000000096 -0.000000142 0.000000551 11 6 0.000000235 0.000000306 0.000000722 12 6 0.000000208 0.000000057 0.000000275 13 6 0.000000172 0.000000301 0.000000184 14 6 0.000000101 0.000000125 -0.000000101 15 6 0.000000000 0.000000417 -0.000000307 16 6 -0.000000170 -0.000000020 -0.000000265 17 6 -0.000000162 -0.000000339 -0.000000472 18 6 -0.000000233 -0.000000485 -0.000000060 19 6 -0.000000540 -0.000001029 -0.000000782 20 6 -0.000000191 -0.000000552 -0.000000431 21 6 -0.000000260 -0.000000834 -0.000000441 22 6 -0.000000136 -0.000001070 -0.000000552 23 6 -0.000000262 -0.000000983 -0.000000390 24 6 -0.000000327 -0.000000695 -0.000000419 25 6 -0.000000113 -0.000000570 -0.000000406 26 6 0.000000192 0.000000513 0.000000155 27 6 0.000000225 0.000000586 0.000000167 28 6 0.000000220 0.000000883 0.000000187 29 6 0.000000328 0.000000996 0.000000388 30 6 0.000000276 0.000000870 0.000000421 31 6 0.000000118 0.000000699 0.000000172 32 1 0.000000043 -0.000000219 0.000000788 33 1 0.000000195 0.000000359 0.000000810 34 1 -0.000000038 -0.000000022 0.000000048 35 1 0.000000096 0.000000349 -0.000000036 36 1 -0.000000166 -0.000000589 -0.000000396 37 1 -0.000000270 -0.000000862 -0.000000380 38 1 -0.000000365 -0.000001184 -0.000000521 39 1 -0.000000253 -0.000000661 -0.000000526 40 1 -0.000000145 -0.000000355 -0.000000434 41 1 0.000000120 0.000000537 0.000000132 42 1 0.000000354 0.000001180 0.000000444 43 1 0.000000295 0.000000983 0.000000464 44 1 0.000000098 0.000000141 0.000000406 45 1 -0.000000033 -0.000000073 0.000000320 46 1 0.000000060 0.000000375 -0.000000407 47 1 0.000000046 0.000000395 -0.000000500 48 1 0.000000117 0.000000603 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000460 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 0.000000048 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 2.27D-12 DEPred=-6.96D-12 R=-3.27D-01 Trust test=-3.27D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00299 0.00326 0.00409 0.00737 Eigenvalues --- 0.00878 0.00960 0.01290 0.01469 0.01654 Eigenvalues --- 0.01805 0.01903 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02262 0.02270 0.02281 0.02294 0.02403 Eigenvalues --- 0.02438 0.02500 0.03170 0.04600 0.04745 Eigenvalues --- 0.04877 0.05018 0.05451 0.05550 0.05598 Eigenvalues --- 0.05694 0.05950 0.06197 0.06699 0.07338 Eigenvalues --- 0.07422 0.08494 0.08729 0.09809 0.12692 Eigenvalues --- 0.14914 0.15337 0.15847 0.15894 0.15953 Eigenvalues --- 0.15981 0.16000 0.16004 0.16011 0.16013 Eigenvalues --- 0.16023 0.16096 0.16167 0.16950 0.18287 Eigenvalues --- 0.19072 0.19504 0.20849 0.21680 0.22115 Eigenvalues --- 0.22254 0.22874 0.23064 0.23475 0.23851 Eigenvalues --- 0.24119 0.24520 0.24804 0.24907 0.25035 Eigenvalues --- 0.25159 0.25281 0.25727 0.26261 0.26397 Eigenvalues --- 0.27317 0.28201 0.29511 0.30086 0.30760 Eigenvalues --- 0.32834 0.33510 0.34450 0.34501 0.34541 Eigenvalues --- 0.34697 0.34721 0.34778 0.34871 0.35345 Eigenvalues --- 0.35417 0.35457 0.35463 0.35499 0.35518 Eigenvalues --- 0.35684 0.35920 0.35994 0.36482 0.36906 Eigenvalues --- 0.39541 0.40685 0.41506 0.42121 0.42428 Eigenvalues --- 0.43010 0.43990 0.45478 0.45718 0.46778 Eigenvalues --- 0.46866 0.46924 0.47174 0.47642 0.47709 Eigenvalues --- 0.48085 0.48599 0.49419 0.51521 0.52311 Eigenvalues --- 0.52743 0.54285 0.54357 0.56696 0.59545 Eigenvalues --- 0.62652 0.68178 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.06563474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04792650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.434929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691586 2 9 0 -2.003626 10.810985 2.800687 3 9 0 2.378695 9.373299 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956961 7 7 0 2.706309 12.604646 4.562066 8 7 0 -0.487936 7.381306 6.489929 9 7 0 3.762712 4.214031 11.975186 10 6 0 3.041592 11.794661 5.598148 11 6 0 1.484699 12.195802 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115034 3.454434 16 6 0 -1.473501 7.892410 5.806008 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694985 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364961 10.059893 22 6 0 0.815831 5.791438 10.910036 23 6 0 2.015226 5.285468 10.389868 24 6 0 2.268799 5.362904 9.014384 25 6 0 1.328910 5.935764 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993758 11.848202 6.108797 33 1 0 0.841398 12.589016 3.495951 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733393 7.070425 8.955206 37 1 0 -1.028008 6.773349 10.479559 38 1 0 0.624593 5.739878 11.976442 39 1 0 3.197495 4.971846 8.612777 40 1 0 1.520073 5.989932 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447563 10.832063 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477076 6.499355 3.636592 47 1 0 -2.252735 6.509386 3.634590 48 1 0 -1.361418 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437621 3.888976 5.596776 2.839474 0.000000 6 N 5.918184 5.188615 6.204022 3.084467 1.348401 7 N 7.623472 5.338835 5.635645 4.481781 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368713 9 N 9.343694 12.686287 13.152307 9.015059 10.156674 10 C 7.200602 5.852148 6.175031 4.054934 2.080286 11 C 6.592664 4.030829 5.232579 3.793929 1.345090 12 C 4.083413 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807956 5.596436 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184336 11.569829 12.251694 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719641 10.832598 6.077245 7.038110 22 C 6.070203 9.945186 11.629830 6.963823 7.947068 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302968 9.906625 5.608488 7.124759 25 C 4.977725 7.983207 8.967967 4.470138 6.101148 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984182 6.927339 6.825302 4.780875 3.122297 33 H 6.780863 3.426215 5.023153 4.279780 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837481 37 H 4.420318 8.730372 11.362255 6.580449 7.292199 38 H 6.767613 10.808244 12.679055 7.986216 8.798233 39 H 7.118221 9.743079 9.745509 5.795182 7.449829 40 H 4.921005 7.362164 7.956847 3.617969 5.598952 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150871 2.310001 6.141867 3.358601 2.072824 45 H 3.490232 3.837740 6.765882 2.723382 2.041691 46 H 4.206343 4.649650 5.473418 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165252 11.246011 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932400 0.000000 11 C 2.201814 1.320710 5.656400 11.324946 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357143 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012182 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230979 10.370680 6.482976 1.162281 9.083460 20 C 5.612503 7.850219 2.461056 5.390268 6.832298 21 C 6.527307 8.781602 3.730560 4.829838 7.703863 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175286 9.381431 5.086048 2.591316 8.147614 24 C 6.350506 8.512189 4.248106 3.509706 7.323617 25 C 5.516734 7.707630 2.867418 4.831874 6.624804 26 C 4.029900 4.367322 4.424534 11.343387 4.657588 27 C 4.405095 4.470041 5.182395 11.512817 4.780381 28 C 5.492076 5.049190 6.531706 12.827137 5.631153 29 C 6.183687 5.512566 7.205238 13.915920 6.307430 30 C 5.923173 5.425251 6.685441 13.785934 6.214354 31 C 4.914938 4.873020 5.359981 12.565627 5.439385 32 H 2.099874 2.149909 6.339087 9.630601 1.081780 33 H 3.230547 2.148194 6.152340 12.270773 3.145010 34 H 3.233823 5.008852 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917266 3.349076 7.712240 8.181608 37 H 6.897145 9.108560 4.071662 5.633649 8.099592 38 H 8.084147 10.316567 5.833852 3.489413 9.120577 39 H 6.609911 8.655008 4.888188 3.492785 7.460771 40 H 5.103543 7.185901 2.519629 5.646646 6.187558 41 H 4.193183 4.530810 4.925960 10.705737 4.579122 42 H 7.131736 6.238967 8.278720 14.917991 7.133550 43 H 6.719487 6.099570 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629791 6.947303 2.986552 9.629676 6.653495 47 H 6.630695 7.912301 3.468100 10.536593 7.734313 48 H 6.079509 6.931708 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204848 4.782258 4.812764 3.912265 4.670031 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363294 8.961945 8.923799 8.915193 9.256438 20 C 7.376896 5.359674 5.278812 4.930375 5.474304 21 C 8.370708 6.405210 6.525326 6.142850 6.763749 22 C 9.248876 7.484365 7.591472 7.340463 7.878836 23 C 9.245336 7.672711 7.624173 7.538420 7.927533 24 C 8.354889 6.826169 6.591806 6.594009 6.867147 25 C 7.378090 5.627206 5.336134 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392170 3.848247 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372499 2.655412 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124330 5.740302 5.872063 4.948582 5.669587 37 H 8.617681 6.560466 6.818293 6.309477 7.041302 38 H 10.089325 8.347509 8.554441 8.272133 8.857644 39 H 8.600657 7.281857 6.932497 7.069984 7.209765 40 H 6.823227 5.136276 4.616800 4.606914 4.785969 41 H 3.998291 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011313 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217810 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726233 9.090406 31 C 4.526731 6.850619 6.606917 11.485192 7.761881 32 H 6.755065 7.924999 7.037819 8.875349 7.129695 33 H 5.723044 7.621144 7.213002 11.279487 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646854 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758838 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136970 5.004840 9.877475 6.125018 45 H 2.551097 3.918040 3.530340 8.123071 4.475484 46 H 2.764024 4.794099 4.184389 8.566088 5.079597 47 H 2.689798 4.480959 4.392636 9.427235 5.577713 48 H 3.434260 5.704088 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028007 7.919020 6.708084 27 C 8.699060 9.606955 9.361171 8.138792 7.053651 28 C 10.081864 10.990136 10.720331 9.476317 8.415477 29 C 10.842397 11.850328 11.706963 10.517744 9.375594 30 C 10.324178 11.431934 11.451326 10.356737 9.125763 31 C 8.970227 10.101683 10.182171 9.139733 7.877116 32 H 7.909146 8.356765 8.081562 7.312798 6.805722 33 H 9.096036 10.058647 10.111666 9.203655 8.147084 34 H 5.108785 6.001952 5.846325 4.728043 3.535715 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409459 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054067 12.214034 12.316563 11.267981 10.004396 44 H 7.091741 8.249152 8.559217 7.780423 6.544220 45 H 5.418943 6.518993 6.815083 6.093772 4.902963 46 H 6.434932 7.421303 7.300125 6.144265 4.914782 47 H 6.773299 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928240 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615724 6.440108 7.206122 7.217648 33 H 3.136291 3.644317 4.053014 4.054687 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336881 9.143945 10.513532 11.160254 10.517629 38 H 10.053578 10.631702 12.017009 12.847747 12.383264 39 H 8.141691 8.176638 9.460167 10.594241 10.575131 40 H 5.886806 6.115965 7.455504 8.464842 8.307028 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440587 5.223461 47 H 4.004872 4.723969 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999039 4.948898 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546195 5.224231 5.204020 37 H 9.140554 8.371131 9.278332 5.638602 6.814365 38 H 11.037100 9.115491 10.903047 7.026458 8.939472 39 H 9.435264 7.361266 9.473879 5.014782 8.079276 40 H 7.117548 6.436958 7.552921 2.747237 5.623718 41 H 3.368710 5.271325 4.201191 3.168952 4.519356 42 H 3.389584 7.988484 4.821706 6.929528 6.058659 43 H 2.135534 8.008314 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551828 3.022916 46 H 4.247165 7.396643 6.232345 2.647487 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807338 10.091250 7.329144 5.426694 42 H 11.086756 12.243452 13.919487 11.570098 9.483842 43 H 9.718837 11.164154 13.134047 11.538749 9.227558 44 H 6.027989 7.105893 9.058774 8.293885 6.098504 45 H 4.823527 5.523740 7.339796 6.663899 4.587519 46 H 5.805578 6.870575 8.446513 6.371669 4.036129 47 H 5.371661 6.958680 8.857633 7.539986 5.153643 48 H 6.700756 8.106611 9.918254 8.081820 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898871199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000000123 -0.000000312 2 9 0.000000203 0.000000540 0.000000313 3 9 0.000000282 0.000000958 0.000000226 4 8 0.000000089 0.000000233 -0.000000070 5 7 0.000000252 0.000000009 0.000000565 6 7 -0.000000107 -0.000000001 0.000000471 7 7 0.000000288 0.000000146 0.000000841 8 7 -0.000000150 -0.000000137 -0.000000235 9 7 -0.000000449 -0.000001261 -0.000000687 10 6 0.000000072 -0.000000155 0.000000778 11 6 0.000000008 0.000000103 0.000000770 12 6 0.000000008 0.000000103 0.000000338 13 6 0.000000003 0.000000259 0.000000009 14 6 0.000000051 0.000000229 -0.000000141 15 6 0.000000085 0.000000418 -0.000000329 16 6 0.000000017 -0.000000056 -0.000000068 17 6 -0.000000158 -0.000000460 -0.000000267 18 6 -0.000000029 -0.000000343 -0.000000517 19 6 -0.000000211 -0.000001208 -0.000000442 20 6 -0.000000171 -0.000000613 -0.000000411 21 6 -0.000000266 -0.000000843 -0.000000393 22 6 -0.000000402 -0.000000997 -0.000000482 23 6 -0.000000303 -0.000000946 -0.000000593 24 6 -0.000000215 -0.000000685 -0.000000513 25 6 -0.000000246 -0.000000482 -0.000000455 26 6 0.000000134 0.000000496 0.000000210 27 6 0.000000137 0.000000641 0.000000208 28 6 0.000000252 0.000000836 0.000000321 29 6 0.000000309 0.000001007 0.000000337 30 6 0.000000239 0.000000905 0.000000388 31 6 0.000000207 0.000000614 0.000000365 32 1 0.000000070 -0.000000194 0.000000773 33 1 0.000000184 0.000000354 0.000000735 34 1 -0.000000033 -0.000000061 0.000000054 35 1 0.000000061 0.000000300 -0.000000028 36 1 -0.000000233 -0.000000570 -0.000000395 37 1 -0.000000283 -0.000000919 -0.000000384 38 1 -0.000000366 -0.000001229 -0.000000489 39 1 -0.000000216 -0.000000637 -0.000000535 40 1 -0.000000124 -0.000000321 -0.000000401 41 1 0.000000140 0.000000519 0.000000083 42 1 0.000000339 0.000001187 0.000000421 43 1 0.000000301 0.000000989 0.000000449 44 1 0.000000080 0.000000161 0.000000433 45 1 0.000000060 -0.000000139 0.000000225 46 1 0.000000014 0.000000358 -0.000000415 47 1 0.000000024 0.000000399 -0.000000485 48 1 0.000000109 0.000000618 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000041 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 21 80 DE= -4.55D-13 DEPred=-1.43D-11 R= 3.17D-02 Trust test= 3.17D-02 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00331 0.00409 0.00726 Eigenvalues --- 0.00879 0.00953 0.01283 0.01480 0.01657 Eigenvalues --- 0.01805 0.01903 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02269 0.02284 0.02293 0.02398 Eigenvalues --- 0.02440 0.02501 0.03168 0.04591 0.04752 Eigenvalues --- 0.04865 0.05024 0.05442 0.05540 0.05597 Eigenvalues --- 0.05772 0.05899 0.06170 0.06698 0.07361 Eigenvalues --- 0.07373 0.08500 0.08726 0.09806 0.12697 Eigenvalues --- 0.14898 0.15351 0.15790 0.15899 0.15953 Eigenvalues --- 0.15982 0.16001 0.16004 0.16010 0.16013 Eigenvalues --- 0.16023 0.16092 0.16169 0.16965 0.18182 Eigenvalues --- 0.19126 0.19497 0.20945 0.21599 0.22115 Eigenvalues --- 0.22191 0.22869 0.23074 0.23477 0.23860 Eigenvalues --- 0.24128 0.24503 0.24808 0.24909 0.25036 Eigenvalues --- 0.25163 0.25291 0.25729 0.26268 0.26415 Eigenvalues --- 0.27336 0.28210 0.29512 0.30070 0.30773 Eigenvalues --- 0.32809 0.33473 0.34452 0.34496 0.34544 Eigenvalues --- 0.34694 0.34724 0.34810 0.34879 0.35345 Eigenvalues --- 0.35417 0.35457 0.35462 0.35499 0.35518 Eigenvalues --- 0.35685 0.35919 0.35992 0.36496 0.36837 Eigenvalues --- 0.39507 0.40758 0.41457 0.42084 0.42425 Eigenvalues --- 0.43027 0.43920 0.45489 0.45713 0.46730 Eigenvalues --- 0.46839 0.46926 0.47096 0.47642 0.47721 Eigenvalues --- 0.48085 0.48594 0.49487 0.51481 0.52314 Eigenvalues --- 0.52841 0.54270 0.54419 0.56688 0.59548 Eigenvalues --- 0.62666 0.68140 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.41316086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04536274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.400818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108826 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197531 4.971923 8.612786 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204051 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608476 7.124725 25 C 4.977727 7.983198 8.967954 4.470124 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927349 6.825341 4.780877 3.122297 33 H 6.780887 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795160 7.449774 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319194 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350464 8.512132 4.248104 3.509707 7.323561 25 C 5.516690 7.707576 2.867415 4.831874 6.624750 26 C 4.029915 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780400 28 C 5.492101 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339071 9.630564 1.081780 33 H 3.230546 2.148194 6.152333 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917276 3.349076 7.712243 8.181607 37 H 6.897185 9.108609 4.071668 5.633648 8.099634 38 H 8.084174 10.316598 5.833856 3.489412 9.120603 39 H 6.609847 8.654922 4.888185 3.492787 7.460687 40 H 5.103471 7.185815 2.519623 5.646646 6.187473 41 H 4.193209 4.530802 4.925958 10.705737 4.579139 42 H 7.131760 6.238979 8.278719 14.917991 7.133576 43 H 6.719501 6.099586 7.446000 14.697895 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915195 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927537 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872067 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347541 8.554459 8.272138 8.857640 39 H 8.600587 7.281826 6.932478 7.069981 7.209779 40 H 6.823153 5.136236 4.616773 4.606909 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924992 7.037805 8.875314 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004851 9.877480 6.125027 45 H 2.551098 3.918053 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138781 7.053638 28 C 10.081875 10.990146 10.720330 9.476305 8.415465 29 C 10.842408 11.850338 11.706963 10.517734 9.375583 30 C 10.324191 11.431944 11.451326 10.356727 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081531 7.312733 6.805661 33 H 9.096065 10.058668 10.111655 9.203614 8.147045 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044776 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780410 6.544206 45 H 5.418973 6.519016 6.815087 6.093756 4.902944 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136268 3.644280 4.052977 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513552 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728325 8.546220 5.224233 5.204019 37 H 9.140577 8.371167 9.278389 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435246 7.361172 9.473812 5.014763 8.079271 40 H 7.117526 6.436867 7.552851 2.747204 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232325 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807357 10.091266 7.329121 5.426665 42 H 11.086757 12.243473 13.919503 11.570078 9.483820 43 H 9.718841 11.164177 13.134064 11.538731 9.227538 44 H 6.028009 7.105941 9.058809 8.293858 6.098471 45 H 4.823542 5.523788 7.339830 6.663870 4.587479 46 H 5.805570 6.870566 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153673 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491012 6.396253 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899650012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3047 2475. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000000181 -0.000000108 2 9 0.000000165 0.000000550 0.000000299 3 9 0.000000227 0.000000992 0.000000261 4 8 0.000000044 0.000000161 -0.000000183 5 7 -0.000000054 0.000000037 0.000000485 6 7 0.000000115 -0.000000108 0.000000754 7 7 -0.000000090 0.000000157 0.000000797 8 7 -0.000000065 -0.000000139 -0.000000306 9 7 -0.000000421 -0.000001269 -0.000000661 10 6 0.000000081 -0.000000270 0.000000604 11 6 0.000000240 0.000000277 0.000000751 12 6 0.000000260 0.000000038 0.000000259 13 6 0.000000213 0.000000356 0.000000206 14 6 0.000000111 0.000000080 -0.000000104 15 6 -0.000000000 0.000000419 -0.000000296 16 6 -0.000000143 -0.000000045 -0.000000257 17 6 -0.000000123 -0.000000335 -0.000000485 18 6 -0.000000182 -0.000000511 -0.000000046 19 6 -0.000000323 -0.000001164 -0.000000593 20 6 -0.000000209 -0.000000535 -0.000000455 21 6 -0.000000259 -0.000000825 -0.000000520 22 6 -0.000000225 -0.000001031 -0.000000531 23 6 -0.000000357 -0.000000926 -0.000000443 24 6 -0.000000351 -0.000000662 -0.000000565 25 6 -0.000000157 -0.000000552 -0.000000382 26 6 0.000000216 0.000000504 0.000000137 27 6 0.000000225 0.000000573 0.000000181 28 6 0.000000217 0.000000879 0.000000171 29 6 0.000000346 0.000000997 0.000000376 30 6 0.000000259 0.000000870 0.000000450 31 6 0.000000084 0.000000717 0.000000147 32 1 0.000000056 -0.000000203 0.000000789 33 1 0.000000215 0.000000359 0.000000819 34 1 -0.000000048 -0.000000047 0.000000108 35 1 0.000000102 0.000000362 -0.000000037 36 1 -0.000000175 -0.000000602 -0.000000383 37 1 -0.000000272 -0.000000874 -0.000000373 38 1 -0.000000358 -0.000001207 -0.000000496 39 1 -0.000000218 -0.000000663 -0.000000508 40 1 -0.000000131 -0.000000351 -0.000000422 41 1 0.000000111 0.000000544 0.000000137 42 1 0.000000357 0.000001178 0.000000444 43 1 0.000000295 0.000000985 0.000000462 44 1 0.000000102 0.000000141 0.000000407 45 1 -0.000000041 -0.000000058 0.000000321 46 1 0.000000060 0.000000386 -0.000000409 47 1 0.000000040 0.000000388 -0.000000503 48 1 0.000000118 0.000000604 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000461 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 0.000000045 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 21 81 DE= -5.05D-11 DEPred=-1.40D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00730 Eigenvalues --- 0.00876 0.00957 0.01287 0.01473 0.01656 Eigenvalues --- 0.01805 0.01903 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02283 0.02294 0.02401 Eigenvalues --- 0.02438 0.02501 0.03170 0.04600 0.04748 Eigenvalues --- 0.04871 0.05019 0.05453 0.05549 0.05599 Eigenvalues --- 0.05726 0.05935 0.06188 0.06698 0.07364 Eigenvalues --- 0.07417 0.08493 0.08741 0.09813 0.12697 Eigenvalues --- 0.14930 0.15341 0.15847 0.15897 0.15953 Eigenvalues --- 0.15981 0.16001 0.16004 0.16010 0.16014 Eigenvalues --- 0.16023 0.16095 0.16176 0.16955 0.18261 Eigenvalues --- 0.19100 0.19510 0.20919 0.21667 0.22118 Eigenvalues --- 0.22242 0.22889 0.23068 0.23475 0.23853 Eigenvalues --- 0.24124 0.24510 0.24806 0.24912 0.25036 Eigenvalues --- 0.25163 0.25282 0.25728 0.26270 0.26406 Eigenvalues --- 0.27326 0.28214 0.29513 0.30099 0.30768 Eigenvalues --- 0.32842 0.33488 0.34452 0.34499 0.34542 Eigenvalues --- 0.34694 0.34725 0.34788 0.34885 0.35346 Eigenvalues --- 0.35417 0.35455 0.35461 0.35498 0.35519 Eigenvalues --- 0.35685 0.35920 0.35995 0.36484 0.36921 Eigenvalues --- 0.39505 0.40781 0.41512 0.42134 0.42426 Eigenvalues --- 0.43011 0.43963 0.45490 0.45725 0.46724 Eigenvalues --- 0.46850 0.46926 0.47187 0.47644 0.47722 Eigenvalues --- 0.48084 0.48598 0.49422 0.51535 0.52355 Eigenvalues --- 0.52755 0.54284 0.54396 0.56712 0.59569 Eigenvalues --- 0.62696 0.68185 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.67450495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06320417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.184442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378691 9.373293 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762714 4.214035 11.975186 10 6 0 3.041595 11.794658 5.598153 11 6 0 1.484708 12.195795 4.270872 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362919 9.014385 25 6 0 1.328916 5.935778 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728450 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848199 6.108805 33 1 0 0.841411 12.589007 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139193 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028018 6.773327 10.479556 38 1 0 0.624583 5.739857 11.976439 39 1 0 3.197506 4.971871 8.612779 40 1 0 1.520084 5.989955 7.106785 41 1 0 1.956581 8.684924 2.416848 42 1 0 0.447560 10.832060 -0.976954 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252739 6.509390 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204031 3.084470 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368711 9 N 9.343694 12.686287 13.152306 9.015058 10.156671 10 C 7.200603 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030833 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713130 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913612 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251693 7.980686 9.156944 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629833 6.963825 7.947074 23 C 6.760149 10.211669 11.211526 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124748 25 C 4.977726 7.983204 8.967963 4.470133 6.101136 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656088 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149042 30 C 6.917965 2.342494 3.607040 4.794257 4.712974 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927343 6.825313 4.780876 3.122297 33 H 6.780870 3.426218 5.023141 4.279772 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221735 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362261 6.580455 7.292214 38 H 6.767612 10.808250 12.679060 7.986220 8.798244 39 H 7.118222 9.743073 9.745500 5.795174 7.449811 40 H 4.921006 7.362157 7.956838 3.617957 5.598931 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473415 2.616816 5.170676 47 H 3.463873 4.388757 6.571203 3.937271 5.953896 48 H 4.608625 3.471175 4.877810 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418964 0.000000 9 N 9.165247 11.246002 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932392 0.000000 11 C 2.201813 1.320710 5.656397 11.324940 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296247 4.405668 2.967811 10.007295 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230974 10.370672 6.482976 1.162281 9.083452 20 C 5.612500 7.850215 2.461056 5.390268 6.832293 21 C 6.527312 8.781609 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175281 9.381424 5.086048 2.591316 8.147606 24 C 6.350493 8.512172 4.248105 3.509706 7.323600 25 C 5.516720 7.707613 2.867417 4.831874 6.624787 26 C 4.029905 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182394 11.512816 4.780386 28 C 5.492084 5.049190 6.531706 12.827136 5.631159 29 C 6.183694 5.512569 7.205238 13.915919 6.307437 30 C 5.923178 5.425255 6.685441 13.785934 6.214360 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339082 9.630591 1.081780 33 H 3.230547 2.148194 6.152338 12.270768 3.145010 34 H 3.233824 5.008847 1.918665 8.161365 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917270 3.349076 7.712241 8.181608 37 H 6.897158 9.108576 4.071664 5.633649 8.099606 38 H 8.084156 10.316578 5.833853 3.489413 9.120586 39 H 6.609891 8.654981 4.888187 3.492786 7.460744 40 H 5.103521 7.185874 2.519627 5.646646 6.187531 41 H 4.193191 4.530807 4.925960 10.705736 4.579126 42 H 7.131743 6.238969 8.278720 14.917990 7.133557 43 H 6.719492 6.099574 7.445999 14.697894 6.984754 44 H 3.257114 3.959033 4.083493 10.970527 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363289 8.961945 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370716 6.405218 6.525330 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354874 6.826163 6.591802 6.594008 6.867149 25 C 7.378076 5.627199 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712763 3.581058 2.532266 3.619931 3.662261 28 C 4.377265 4.721315 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124335 5.740306 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089337 8.347519 8.554447 8.272134 8.857642 39 H 8.600635 7.281846 6.932490 7.069983 7.209768 40 H 6.823204 5.136263 4.616791 4.606912 4.785974 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719707 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232395 6.549338 10.522920 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924997 7.037816 8.875339 7.129689 33 H 5.723045 7.621149 7.213004 11.279482 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380939 5.136976 5.004843 9.877476 6.125021 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138788 7.053646 28 C 10.081867 10.990139 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451326 10.356733 9.125759 31 C 8.970231 10.101687 10.182171 9.139729 7.877112 32 H 7.909150 8.356767 8.081553 7.312778 6.805703 33 H 9.096045 10.058653 10.111662 9.203642 8.147072 34 H 5.108788 6.001955 5.846324 4.728038 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667685 7.393287 6.409453 42 H 11.919853 12.916813 12.744680 11.534960 10.414688 43 H 11.054071 12.214038 12.316563 11.267977 10.004392 44 H 7.091750 8.249159 8.559219 7.780418 6.544215 45 H 5.418953 6.519000 6.815084 6.093767 4.902956 46 H 6.434930 7.421302 7.300127 6.144268 4.914786 47 H 6.773295 7.928658 8.083765 7.120459 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615731 6.440117 7.206131 7.217655 33 H 3.136284 3.644306 4.053004 4.054679 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207847 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053584 10.631707 12.017014 12.847752 12.383269 39 H 8.141684 8.176630 9.460160 10.594234 10.575124 40 H 5.886798 6.115956 7.455496 8.464834 8.307020 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223459 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925209 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848136 8.728330 8.546202 5.224231 5.204020 37 H 9.140561 8.371144 9.278350 5.638608 6.814368 38 H 11.037106 9.115499 10.903059 7.026462 8.939473 39 H 9.435258 7.361236 9.473858 5.014775 8.079274 40 H 7.117541 6.436930 7.552899 2.747226 5.623715 41 H 3.368710 5.271332 4.201179 3.168953 4.519356 42 H 3.389584 7.988494 4.821698 6.929528 6.058659 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551828 3.022915 46 H 4.247163 7.396644 6.232338 2.647489 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065148 7.872423 5.721176 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329135 5.426684 42 H 11.086756 12.243458 13.919492 11.570091 9.483835 43 H 9.718838 11.164162 13.134052 11.538743 9.227551 44 H 6.027996 7.105908 9.058785 8.293876 6.098493 45 H 4.823532 5.523755 7.339806 6.663890 4.587506 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371657 6.958673 8.857628 7.539992 5.153651 48 H 6.700753 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899182434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000000152 -0.000000270 2 9 0.000000175 0.000000549 0.000000324 3 9 0.000000279 0.000000958 0.000000241 4 8 0.000000068 0.000000186 0.000000019 5 7 0.000000095 -0.000000025 0.000000572 6 7 0.000000004 -0.000000066 0.000000464 7 7 0.000000296 0.000000062 0.000000933 8 7 -0.000000071 -0.000000152 -0.000000281 9 7 -0.000000426 -0.000001271 -0.000000667 10 6 0.000000068 -0.000000025 0.000000716 11 6 0.000000118 0.000000168 0.000000743 12 6 0.000000013 0.000000079 0.000000342 13 6 0.000000011 0.000000226 0.000000050 14 6 0.000000034 0.000000270 -0.000000124 15 6 0.000000073 0.000000418 -0.000000337 16 6 0.000000007 -0.000000025 -0.000000146 17 6 -0.000000204 -0.000000436 -0.000000290 18 6 -0.000000141 -0.000000349 -0.000000433 19 6 -0.000000290 -0.000001169 -0.000000519 20 6 -0.000000178 -0.000000616 -0.000000358 21 6 -0.000000273 -0.000000843 -0.000000376 22 6 -0.000000373 -0.000001008 -0.000000476 23 6 -0.000000286 -0.000000957 -0.000000554 24 6 -0.000000186 -0.000000709 -0.000000485 25 6 -0.000000201 -0.000000502 -0.000000470 26 6 0.000000129 0.000000510 0.000000214 27 6 0.000000158 0.000000639 0.000000180 28 6 0.000000242 0.000000858 0.000000299 29 6 0.000000288 0.000000996 0.000000363 30 6 0.000000269 0.000000893 0.000000366 31 6 0.000000228 0.000000629 0.000000341 32 1 0.000000028 -0.000000210 0.000000762 33 1 0.000000151 0.000000361 0.000000719 34 1 -0.000000010 -0.000000004 -0.000000058 35 1 0.000000061 0.000000295 -0.000000029 36 1 -0.000000196 -0.000000561 -0.000000421 37 1 -0.000000265 -0.000000911 -0.000000391 38 1 -0.000000362 -0.000001221 -0.000000496 39 1 -0.000000223 -0.000000642 -0.000000533 40 1 -0.000000132 -0.000000320 -0.000000418 41 1 0.000000150 0.000000514 0.000000092 42 1 0.000000340 0.000001186 0.000000428 43 1 0.000000301 0.000000988 0.000000457 44 1 0.000000077 0.000000162 0.000000416 45 1 0.000000033 -0.000000135 0.000000255 46 1 0.000000024 0.000000348 -0.000000411 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000610 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 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 0.000000027 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 21 82 DE= 3.05D-11 DEPred=-7.18D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00205 0.00314 0.00321 0.00403 0.00723 Eigenvalues --- 0.00875 0.00953 0.01287 0.01480 0.01658 Eigenvalues --- 0.01805 0.01903 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02269 0.02284 0.02294 0.02397 Eigenvalues --- 0.02439 0.02501 0.03169 0.04596 0.04754 Eigenvalues --- 0.04861 0.05024 0.05443 0.05542 0.05598 Eigenvalues --- 0.05772 0.05903 0.06168 0.06698 0.07373 Eigenvalues --- 0.07381 0.08497 0.08744 0.09811 0.12700 Eigenvalues --- 0.14905 0.15347 0.15820 0.15898 0.15952 Eigenvalues --- 0.15981 0.16000 0.16004 0.16010 0.16014 Eigenvalues --- 0.16023 0.16093 0.16174 0.16968 0.18190 Eigenvalues --- 0.19139 0.19511 0.20971 0.21613 0.22116 Eigenvalues --- 0.22207 0.22873 0.23076 0.23478 0.23858 Eigenvalues --- 0.24124 0.24515 0.24809 0.24909 0.25036 Eigenvalues --- 0.25168 0.25290 0.25731 0.26272 0.26411 Eigenvalues --- 0.27343 0.28218 0.29515 0.30091 0.30775 Eigenvalues --- 0.32834 0.33481 0.34452 0.34498 0.34543 Eigenvalues --- 0.34695 0.34721 0.34798 0.34886 0.35345 Eigenvalues --- 0.35417 0.35456 0.35461 0.35498 0.35519 Eigenvalues --- 0.35685 0.35920 0.35993 0.36486 0.36867 Eigenvalues --- 0.39487 0.40820 0.41497 0.42122 0.42428 Eigenvalues --- 0.43019 0.43944 0.45489 0.45718 0.46719 Eigenvalues --- 0.46849 0.46927 0.47129 0.47643 0.47720 Eigenvalues --- 0.48085 0.48612 0.49427 0.51507 0.52345 Eigenvalues --- 0.52809 0.54275 0.54424 0.56703 0.59569 Eigenvalues --- 0.62691 0.68152 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.48431145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04660239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84540 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.344910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378682 9.373283 -0.043541 4 8 0 1.081967 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489932 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794649 5.598165 11 6 0 1.484729 12.195780 4.270864 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014389 25 6 0 1.328929 5.935807 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108826 33 1 0 0.841442 12.588986 3.495922 34 1 0 0.910507 7.991736 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 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6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825339 4.780877 3.122297 33 H 6.780887 3.426226 5.023112 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292246 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745485 5.795158 7.449772 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723382 2.041690 46 H 4.206334 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165234 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390268 6.832282 21 C 6.527323 8.781621 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086048 2.591316 8.147588 24 C 6.350462 8.512131 4.248104 3.509707 7.323559 25 C 5.516688 7.707574 2.867415 4.831874 6.624748 26 C 4.029915 4.367323 4.424533 11.343387 4.657601 27 C 4.405118 4.470038 5.182393 11.512816 4.780400 28 C 5.492101 5.049192 6.531705 12.827136 5.631176 29 C 6.183710 5.512576 7.205237 13.915919 6.307454 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339070 9.630563 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633648 8.099634 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609846 8.654920 4.888184 3.492787 7.460685 40 H 5.103470 7.185813 2.519623 5.646646 6.187471 41 H 4.193208 4.530801 4.925958 10.705736 4.579138 42 H 7.131760 6.238978 8.278719 14.917990 7.133576 43 H 6.719502 6.099586 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513531 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363276 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278814 4.930376 5.474306 21 C 8.370732 6.405235 6.525340 6.142855 6.763746 22 C 9.248892 7.484386 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927537 24 C 8.354843 6.826151 6.591795 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108359 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347540 8.554459 8.272138 8.857639 39 H 8.600586 7.281824 6.932477 7.069981 7.209779 40 H 6.823152 5.136234 4.616773 4.606909 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037805 8.875312 7.129674 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136989 5.004851 9.877479 6.125027 45 H 2.551098 3.918054 3.530348 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606964 9.361170 8.138780 7.053637 28 C 10.081874 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101694 10.182171 9.139722 7.877104 32 H 7.909155 8.356766 8.081530 7.312731 6.805660 33 H 9.096065 10.058667 10.111654 9.203613 8.147044 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919861 12.916820 12.744680 11.534952 10.414680 43 H 11.054080 12.214045 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418972 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615749 6.440140 7.206153 7.217672 33 H 3.136268 3.644280 4.052978 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143966 10.513552 11.160275 10.517652 38 H 10.053595 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958865 5.405156 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776946 3.481403 0.000000 36 H 7.848139 8.728326 8.546221 5.224232 5.204019 37 H 9.140578 8.371168 9.278389 5.638622 6.814374 38 H 11.037118 9.115512 10.903085 7.026472 8.939477 39 H 9.435245 7.361170 9.473811 5.014762 8.079271 40 H 7.117525 6.436866 7.552850 2.747203 5.623712 41 H 3.368710 5.271350 4.201151 3.168953 4.519356 42 H 3.389585 7.988518 4.821681 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686786 3.638924 2.562765 45 H 4.102392 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426664 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134064 11.538730 9.227537 44 H 6.028010 7.105941 9.058809 8.293857 6.098470 45 H 4.823542 5.523788 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371687 4.036152 47 H 5.371649 6.958661 8.857620 7.540010 5.153673 48 H 6.700748 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550009 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899775777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000174 -0.000000132 2 9 0.000000158 0.000000550 0.000000312 3 9 0.000000235 0.000000988 0.000000266 4 8 0.000000043 0.000000150 -0.000000109 5 7 -0.000000041 0.000000039 0.000000484 6 7 0.000000107 -0.000000168 0.000000718 7 7 -0.000000044 0.000000092 0.000000874 8 7 -0.000000010 -0.000000179 -0.000000268 9 7 -0.000000430 -0.000001263 -0.000000669 10 6 0.000000099 -0.000000142 0.000000565 11 6 0.000000238 0.000000303 0.000000724 12 6 0.000000199 0.000000055 0.000000279 13 6 0.000000175 0.000000298 0.000000187 14 6 0.000000100 0.000000134 -0.000000110 15 6 0.000000003 0.000000417 -0.000000311 16 6 -0.000000160 -0.000000018 -0.000000265 17 6 -0.000000112 -0.000000355 -0.000000470 18 6 -0.000000208 -0.000000487 -0.000000070 19 6 -0.000000164 -0.000001260 -0.000000441 20 6 -0.000000202 -0.000000550 -0.000000430 21 6 -0.000000277 -0.000000808 -0.000000555 22 6 -0.000000383 -0.000000963 -0.000000466 23 6 -0.000000389 -0.000000906 -0.000000509 24 6 -0.000000296 -0.000000669 -0.000000695 25 6 -0.000000218 -0.000000520 -0.000000406 26 6 0.000000187 0.000000513 0.000000159 27 6 0.000000227 0.000000585 0.000000165 28 6 0.000000223 0.000000882 0.000000187 29 6 0.000000323 0.000000996 0.000000389 30 6 0.000000278 0.000000870 0.000000418 31 6 0.000000117 0.000000700 0.000000177 32 1 0.000000048 -0.000000219 0.000000791 33 1 0.000000199 0.000000355 0.000000814 34 1 -0.000000037 -0.000000017 0.000000033 35 1 0.000000091 0.000000349 -0.000000037 36 1 -0.000000166 -0.000000585 -0.000000404 37 1 -0.000000249 -0.000000876 -0.000000372 38 1 -0.000000340 -0.000001205 -0.000000466 39 1 -0.000000198 -0.000000688 -0.000000509 40 1 -0.000000132 -0.000000362 -0.000000410 41 1 0.000000121 0.000000536 0.000000132 42 1 0.000000353 0.000001180 0.000000443 43 1 0.000000296 0.000000983 0.000000464 44 1 0.000000098 0.000000141 0.000000406 45 1 -0.000000032 -0.000000076 0.000000318 46 1 0.000000060 0.000000374 -0.000000406 47 1 0.000000043 0.000000395 -0.000000498 48 1 0.000000116 0.000000604 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000460 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 0.000000046 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 21 83 DE= 3.37D-11 DEPred=-6.34D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00408 0.00736 Eigenvalues --- 0.00875 0.00960 0.01290 0.01473 0.01656 Eigenvalues --- 0.01805 0.01903 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02283 0.02294 0.02403 Eigenvalues --- 0.02439 0.02501 0.03170 0.04601 0.04747 Eigenvalues --- 0.04877 0.05020 0.05451 0.05550 0.05598 Eigenvalues --- 0.05700 0.05951 0.06203 0.06697 0.07348 Eigenvalues --- 0.07422 0.08494 0.08730 0.09811 0.12696 Eigenvalues --- 0.14906 0.15337 0.15857 0.15895 0.15953 Eigenvalues --- 0.15981 0.16000 0.16004 0.16012 0.16014 Eigenvalues --- 0.16022 0.16098 0.16177 0.16961 0.18282 Eigenvalues --- 0.19086 0.19511 0.20868 0.21662 0.22115 Eigenvalues --- 0.22247 0.22871 0.23066 0.23477 0.23850 Eigenvalues --- 0.24115 0.24521 0.24805 0.24906 0.25036 Eigenvalues --- 0.25169 0.25280 0.25728 0.26277 0.26397 Eigenvalues --- 0.27316 0.28230 0.29514 0.30099 0.30769 Eigenvalues --- 0.32851 0.33499 0.34452 0.34502 0.34540 Eigenvalues --- 0.34697 0.34725 0.34774 0.34884 0.35345 Eigenvalues --- 0.35418 0.35458 0.35464 0.35498 0.35519 Eigenvalues --- 0.35685 0.35922 0.35997 0.36474 0.36909 Eigenvalues --- 0.39499 0.40865 0.41512 0.42276 0.42436 Eigenvalues --- 0.43006 0.44044 0.45471 0.45636 0.46716 Eigenvalues --- 0.46874 0.46926 0.47173 0.47641 0.47710 Eigenvalues --- 0.48085 0.48633 0.49377 0.51520 0.52336 Eigenvalues --- 0.52767 0.54285 0.54387 0.56719 0.59554 Eigenvalues --- 0.62628 0.68179 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.62106370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04779834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 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D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.292565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691586 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378694 9.373298 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113419 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956961 7 7 0 2.706309 12.604645 4.562066 8 7 0 -0.487936 7.381306 6.489930 9 7 0 3.762712 4.214031 11.975187 10 6 0 3.041593 11.794661 5.598149 11 6 0 1.484700 12.195801 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473501 7.892410 5.806008 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694985 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364959 10.059893 22 6 0 0.815830 5.791437 10.910036 23 6 0 2.015226 5.285468 10.389868 24 6 0 2.268800 5.362906 9.014384 25 6 0 1.328911 5.935766 8.172655 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728453 0.660368 29 6 0 0.325422 10.512479 0.051788 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993759 11.848202 6.108797 33 1 0 0.841399 12.589015 3.495949 34 1 0 0.910511 7.991732 5.326742 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733393 7.070424 8.955205 37 1 0 -1.028009 6.773347 10.479558 38 1 0 0.624592 5.739875 11.976442 39 1 0 3.197496 4.971849 8.612777 40 1 0 1.520074 5.989935 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447562 10.832063 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256296 10.108680 6.144615 46 1 0 -0.477076 6.499355 3.636592 47 1 0 -2.252736 6.509387 3.634590 48 1 0 -1.361419 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437621 3.888976 5.596776 2.839474 0.000000 6 N 5.918184 5.188615 6.204023 3.084467 1.348401 7 N 7.623473 5.338835 5.635644 4.481780 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368713 9 N 9.343694 12.686287 13.152307 9.015060 10.156674 10 C 7.200603 5.852148 6.175032 4.054934 2.080286 11 C 6.592665 4.030830 5.232579 3.793928 1.345090 12 C 4.083413 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156948 20 C 3.980199 7.628676 9.475722 4.753256 6.040097 21 C 4.696307 8.719641 10.832598 6.077245 7.038111 22 C 6.070203 9.945186 11.629831 6.963823 7.947069 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302968 9.906624 5.608487 7.124758 25 C 4.977725 7.983207 8.967967 4.470138 6.101147 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984183 6.927339 6.825303 4.780875 3.122297 33 H 6.780863 3.426215 5.023152 4.279780 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837481 37 H 4.420318 8.730373 11.362256 6.580450 7.292201 38 H 6.767613 10.808244 12.679056 7.986216 8.798235 39 H 7.118221 9.743078 9.745508 5.795181 7.449827 40 H 4.921005 7.362163 7.956846 3.617967 5.598949 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150872 2.310001 6.141867 3.358601 2.072824 45 H 3.490233 3.837740 6.765882 2.723382 2.041691 46 H 4.206342 4.649650 5.473418 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877811 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165252 11.246010 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932400 0.000000 11 C 2.201814 1.320710 5.656400 11.324946 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732346 6.921333 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027271 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230979 10.370680 6.482977 1.162281 9.083460 20 C 5.612503 7.850219 2.461056 5.390268 6.832297 21 C 6.527308 8.781603 3.730560 4.829838 7.703864 22 C 7.251712 9.502128 4.874918 3.508114 8.319187 23 C 7.175285 9.381430 5.086048 2.591316 8.147613 24 C 6.350505 8.512188 4.248106 3.509706 7.323616 25 C 5.516732 7.707628 2.867417 4.831874 6.624803 26 C 4.029900 4.367322 4.424534 11.343387 4.657589 27 C 4.405096 4.470041 5.182395 11.512818 4.780382 28 C 5.492077 5.049190 6.531706 12.827138 5.631153 29 C 6.183688 5.512566 7.205238 13.915920 6.307431 30 C 5.923173 5.425251 6.685441 13.785935 6.214354 31 C 4.914939 4.873020 5.359981 12.565627 5.439385 32 H 2.099875 2.149909 6.339086 9.630601 1.081780 33 H 3.230547 2.148194 6.152340 12.270774 3.145010 34 H 3.233823 5.008851 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880997 8.917267 3.349076 7.712240 8.181608 37 H 6.897147 9.108562 4.071662 5.633650 8.099594 38 H 8.084148 10.316569 5.833852 3.489413 9.120578 39 H 6.609909 8.655005 4.888188 3.492786 7.460768 40 H 5.103541 7.185898 2.519629 5.646647 6.187555 41 H 4.193184 4.530810 4.925960 10.705738 4.579122 42 H 7.131737 6.238967 8.278720 14.917991 7.133550 43 H 6.719487 6.099570 7.445999 14.697894 6.984749 44 H 3.257115 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629792 6.947302 2.986552 9.629677 6.653495 47 H 6.630695 7.912301 3.468100 10.536594 7.734313 48 H 6.079510 6.931707 4.176624 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204849 4.782259 4.812764 3.912265 4.670030 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363294 8.961945 8.923800 8.915194 9.256439 20 C 7.376896 5.359674 5.278812 4.930374 5.474304 21 C 8.370709 6.405211 6.525327 6.142851 6.763749 22 C 9.248877 7.484366 7.591473 7.340463 7.878836 23 C 9.245336 7.672711 7.624173 7.538420 7.927533 24 C 8.354887 6.826168 6.591806 6.594009 6.867147 25 C 7.378088 5.627205 5.336133 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534598 2.995493 27 C 3.712767 3.581058 2.532266 3.619931 3.662262 28 C 4.377268 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392170 3.848246 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615404 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577800 4.862022 5.900534 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124331 5.740303 5.872063 4.948582 5.669586 37 H 8.617683 6.560467 6.818294 6.309477 7.041302 38 H 10.089327 8.347510 8.554442 8.272133 8.857644 39 H 8.600655 7.281856 6.932496 7.069984 7.209765 40 H 6.823225 5.136275 4.616799 4.606914 4.785970 41 H 3.998290 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011313 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217811 2.780722 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755065 7.924999 7.037819 8.875348 7.129695 33 H 5.723044 7.621144 7.213002 11.279487 8.074446 34 H 2.433736 4.182067 3.166857 7.099152 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772832 8.661209 13.620062 9.866841 44 H 3.380936 5.136971 5.004840 9.877476 6.125018 45 H 2.551097 3.918041 3.530340 8.123072 4.475484 46 H 2.764024 4.794098 4.184389 8.566089 5.079597 47 H 2.689798 4.480958 4.392636 9.427236 5.577713 48 H 3.434260 5.704088 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074295 9.028007 7.919019 6.708083 27 C 8.699060 9.606956 9.361171 8.138792 7.053651 28 C 10.081864 10.990137 10.720331 9.476316 8.415477 29 C 10.842397 11.850328 11.706963 10.517744 9.375594 30 C 10.324179 11.431934 11.451326 10.356736 9.125763 31 C 8.970228 10.101684 10.182171 9.139732 7.877115 32 H 7.909147 8.356765 8.081562 7.312796 6.805720 33 H 9.096038 10.058648 10.111666 9.203654 8.147083 34 H 5.108785 6.001953 5.846325 4.728042 3.535714 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409458 42 H 11.919851 12.916811 12.744681 11.534963 10.414692 43 H 11.054067 12.214035 12.316563 11.267980 10.004396 44 H 7.091742 8.249153 8.559217 7.780422 6.544219 45 H 5.418944 6.518993 6.815083 6.093771 4.902962 46 H 6.434932 7.421303 7.300126 6.144265 4.914782 47 H 6.773299 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928240 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615724 6.440109 7.206123 7.217648 33 H 3.136290 3.644315 4.053013 4.054686 3.593219 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336881 9.143946 10.513533 11.160254 10.517630 38 H 10.053579 10.631703 12.017010 12.847747 12.383265 39 H 8.141691 8.176637 9.460167 10.594240 10.575130 40 H 5.886805 6.115964 7.455504 8.464842 8.307027 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440587 5.223461 47 H 4.004872 4.723968 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999039 4.948898 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546196 5.224231 5.204020 37 H 9.140554 8.371133 9.278334 5.638603 6.814366 38 H 11.037101 9.115492 10.903049 7.026459 8.939472 39 H 9.435264 7.361263 9.473877 5.014781 8.079276 40 H 7.117547 6.436955 7.552918 2.747236 5.623717 41 H 3.368710 5.271326 4.201190 3.168953 4.519356 42 H 3.389584 7.988485 4.821705 6.929528 6.058659 43 H 2.135534 8.008315 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686774 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551828 3.022916 46 H 4.247164 7.396643 6.232344 2.647488 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721181 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807338 10.091251 7.329143 5.426693 42 H 11.086756 12.243452 13.919488 11.570098 9.483842 43 H 9.718837 11.164155 13.134047 11.538748 9.227557 44 H 6.027990 7.105894 9.058776 8.293884 6.098503 45 H 4.823528 5.523742 7.339797 6.663898 4.587518 46 H 5.805578 6.870574 8.446513 6.371670 4.036129 47 H 5.371661 6.958679 8.857632 7.539986 5.153644 48 H 6.700755 8.106611 9.918254 8.081820 5.696862 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898595166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2943 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000129 -0.000000304 2 9 0.000000199 0.000000543 0.000000313 3 9 0.000000282 0.000000957 0.000000228 4 8 0.000000081 0.000000228 -0.000000054 5 7 0.000000227 -0.000000006 0.000000584 6 7 -0.000000092 -0.000000005 0.000000459 7 7 0.000000305 0.000000138 0.000000859 8 7 -0.000000144 -0.000000130 -0.000000267 9 7 -0.000000437 -0.000001268 -0.000000676 10 6 0.000000062 -0.000000138 0.000000770 11 6 0.000000023 0.000000110 0.000000760 12 6 0.000000012 0.000000103 0.000000340 13 6 0.000000002 0.000000256 0.000000012 14 6 0.000000043 0.000000232 -0.000000135 15 6 0.000000084 0.000000419 -0.000000330 16 6 0.000000023 -0.000000054 -0.000000079 17 6 -0.000000186 -0.000000453 -0.000000262 18 6 -0.000000048 -0.000000335 -0.000000526 19 6 -0.000000348 -0.000001125 -0.000000567 20 6 -0.000000163 -0.000000619 -0.000000397 21 6 -0.000000240 -0.000000861 -0.000000356 22 6 -0.000000297 -0.000001044 -0.000000507 23 6 -0.000000296 -0.000000950 -0.000000581 24 6 -0.000000214 -0.000000704 -0.000000394 25 6 -0.000000209 -0.000000502 -0.000000438 26 6 0.000000137 0.000000497 0.000000208 27 6 0.000000134 0.000000643 0.000000208 28 6 0.000000253 0.000000838 0.000000316 29 6 0.000000307 0.000001005 0.000000341 30 6 0.000000239 0.000000905 0.000000388 31 6 0.000000216 0.000000611 0.000000363 32 1 0.000000062 -0.000000196 0.000000771 33 1 0.000000175 0.000000358 0.000000729 34 1 -0.000000026 -0.000000053 0.000000035 35 1 0.000000065 0.000000297 -0.000000026 36 1 -0.000000234 -0.000000570 -0.000000392 37 1 -0.000000290 -0.000000913 -0.000000382 38 1 -0.000000365 -0.000001225 -0.000000513 39 1 -0.000000237 -0.000000628 -0.000000531 40 1 -0.000000125 -0.000000320 -0.000000413 41 1 0.000000141 0.000000518 0.000000084 42 1 0.000000339 0.000001188 0.000000420 43 1 0.000000301 0.000000990 0.000000449 44 1 0.000000082 0.000000160 0.000000435 45 1 0.000000057 -0.000000137 0.000000225 46 1 0.000000014 0.000000356 -0.000000416 47 1 0.000000026 0.000000399 -0.000000485 48 1 0.000000108 0.000000615 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000458 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 0.000000038 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 21 84 DE= -5.00D-11 DEPred=-1.29D-11 R= 3.87D+00 Trust test= 3.87D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00330 0.00408 0.00725 Eigenvalues --- 0.00876 0.00953 0.01284 0.01484 0.01658 Eigenvalues --- 0.01805 0.01903 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02285 0.02293 0.02398 Eigenvalues --- 0.02440 0.02501 0.03169 0.04592 0.04754 Eigenvalues --- 0.04866 0.05026 0.05443 0.05540 0.05597 Eigenvalues --- 0.05777 0.05903 0.06170 0.06695 0.07364 Eigenvalues --- 0.07380 0.08500 0.08728 0.09809 0.12701 Eigenvalues --- 0.14894 0.15351 0.15804 0.15897 0.15954 Eigenvalues --- 0.15983 0.16000 0.16004 0.16011 0.16013 Eigenvalues --- 0.16022 0.16094 0.16176 0.16976 0.18180 Eigenvalues --- 0.19133 0.19501 0.20954 0.21589 0.22114 Eigenvalues --- 0.22188 0.22862 0.23074 0.23479 0.23857 Eigenvalues --- 0.24124 0.24507 0.24809 0.24907 0.25036 Eigenvalues --- 0.25173 0.25290 0.25731 0.26278 0.26414 Eigenvalues --- 0.27338 0.28239 0.29514 0.30086 0.30780 Eigenvalues --- 0.32828 0.33466 0.34453 0.34497 0.34543 Eigenvalues --- 0.34695 0.34725 0.34803 0.34890 0.35345 Eigenvalues --- 0.35417 0.35458 0.35464 0.35499 0.35519 Eigenvalues --- 0.35686 0.35921 0.35994 0.36490 0.36838 Eigenvalues --- 0.39488 0.40850 0.41480 0.42223 0.42427 Eigenvalues --- 0.43026 0.43963 0.45483 0.45660 0.46704 Eigenvalues --- 0.46862 0.46927 0.47100 0.47641 0.47724 Eigenvalues --- 0.48084 0.48618 0.49466 0.51478 0.52329 Eigenvalues --- 0.52866 0.54273 0.54455 0.56712 0.59555 Eigenvalues --- 0.62642 0.68144 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.11625330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04583620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 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-0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03480 D32 -1.13499 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00001 -0.00001 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14695 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07531 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00001 0.00001 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34189 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00001 0.00001 -2.86730 D69 -0.01273 -0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87529 0.00000 0.00000 0.00003 0.00003 2.87532 D74 -0.26789 0.00000 0.00000 0.00003 0.00003 -0.26786 D75 -0.28253 0.00000 0.00000 0.00003 0.00003 -0.28250 D76 2.85748 0.00000 0.00000 0.00003 0.00003 2.85750 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.310393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108827 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028041 6.773279 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612787 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204051 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608475 7.124725 25 C 4.977727 7.983198 8.967954 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825341 4.780877 3.122297 33 H 6.780887 3.426226 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795159 7.449773 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381407 5.086049 2.591316 8.147589 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831875 6.624749 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780400 28 C 5.492102 5.049193 6.531704 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654921 4.888185 3.492787 7.460686 40 H 5.103470 7.185814 2.519623 5.646647 6.187472 41 H 4.193209 4.530802 4.925958 10.705737 4.579139 42 H 7.131760 6.238979 8.278719 14.917991 7.133576 43 H 6.719502 6.099586 7.446000 14.697895 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915196 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927538 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600587 7.281825 6.932478 7.069981 7.209779 40 H 6.823152 5.136235 4.616773 4.606909 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924992 7.037804 8.875313 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004851 9.877480 6.125027 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990146 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706963 10.517733 9.375583 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081530 7.312732 6.805660 33 H 9.096065 10.058668 10.111655 9.203613 8.147044 34 H 5.108797 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393279 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780410 6.544206 45 H 5.418973 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136267 3.644279 4.052977 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594220 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728325 8.546221 5.224233 5.204019 37 H 9.140578 8.371167 9.278390 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361171 9.473811 5.014763 8.079271 40 H 7.117526 6.436867 7.552850 2.747204 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102391 4.592398 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232325 2.647493 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134064 11.538731 9.227538 44 H 6.028010 7.105941 9.058810 8.293858 6.098471 45 H 4.823542 5.523788 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899532394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2803 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2822 2733. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000181 -0.000000111 2 9 0.000000167 0.000000549 0.000000301 3 9 0.000000227 0.000000992 0.000000263 4 8 0.000000042 0.000000161 -0.000000174 5 7 -0.000000053 0.000000044 0.000000478 6 7 0.000000117 -0.000000118 0.000000759 7 7 -0.000000100 0.000000147 0.000000799 8 7 -0.000000056 -0.000000144 -0.000000296 9 7 -0.000000412 -0.000001275 -0.000000652 10 6 0.000000085 -0.000000259 0.000000601 11 6 0.000000244 0.000000285 0.000000746 12 6 0.000000255 0.000000038 0.000000260 13 6 0.000000214 0.000000347 0.000000206 14 6 0.000000111 0.000000084 -0.000000103 15 6 -0.000000000 0.000000420 -0.000000298 16 6 -0.000000155 -0.000000037 -0.000000260 17 6 -0.000000117 -0.000000337 -0.000000487 18 6 -0.000000185 -0.000000514 -0.000000039 19 6 -0.000000319 -0.000001166 -0.000000589 20 6 -0.000000207 -0.000000537 -0.000000453 21 6 -0.000000265 -0.000000820 -0.000000531 22 6 -0.000000255 -0.000001018 -0.000000514 23 6 -0.000000346 -0.000000933 -0.000000437 24 6 -0.000000339 -0.000000662 -0.000000597 25 6 -0.000000169 -0.000000546 -0.000000386 26 6 0.000000212 0.000000505 0.000000137 27 6 0.000000228 0.000000574 0.000000177 28 6 0.000000218 0.000000879 0.000000172 29 6 0.000000344 0.000000998 0.000000377 30 6 0.000000262 0.000000870 0.000000447 31 6 0.000000083 0.000000718 0.000000149 32 1 0.000000057 -0.000000205 0.000000791 33 1 0.000000216 0.000000356 0.000000822 34 1 -0.000000048 -0.000000043 0.000000101 35 1 0.000000101 0.000000362 -0.000000038 36 1 -0.000000173 -0.000000600 -0.000000387 37 1 -0.000000269 -0.000000875 -0.000000374 38 1 -0.000000356 -0.000001207 -0.000000495 39 1 -0.000000218 -0.000000664 -0.000000506 40 1 -0.000000132 -0.000000351 -0.000000419 41 1 0.000000111 0.000000544 0.000000137 42 1 0.000000357 0.000001178 0.000000444 43 1 0.000000296 0.000000984 0.000000462 44 1 0.000000101 0.000000141 0.000000406 45 1 -0.000000041 -0.000000059 0.000000322 46 1 0.000000061 0.000000386 -0.000000409 47 1 0.000000041 0.000000388 -0.000000503 48 1 0.000000118 0.000000604 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000045 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 21 85 DE= 3.37D-11 DEPred=-1.31D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00730 Eigenvalues --- 0.00873 0.00957 0.01288 0.01476 0.01657 Eigenvalues --- 0.01805 0.01903 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02284 0.02294 0.02401 Eigenvalues --- 0.02439 0.02501 0.03171 0.04601 0.04749 Eigenvalues --- 0.04872 0.05022 0.05453 0.05549 0.05599 Eigenvalues --- 0.05729 0.05938 0.06193 0.06695 0.07371 Eigenvalues --- 0.07417 0.08493 0.08740 0.09816 0.12700 Eigenvalues --- 0.14923 0.15342 0.15857 0.15895 0.15954 Eigenvalues --- 0.15982 0.16000 0.16004 0.16011 0.16014 Eigenvalues --- 0.16022 0.16097 0.16182 0.16966 0.18259 Eigenvalues --- 0.19107 0.19512 0.20928 0.21652 0.22117 Eigenvalues --- 0.22237 0.22878 0.23067 0.23477 0.23852 Eigenvalues --- 0.24119 0.24513 0.24808 0.24909 0.25036 Eigenvalues --- 0.25172 0.25282 0.25730 0.26277 0.26403 Eigenvalues --- 0.27323 0.28240 0.29515 0.30113 0.30773 Eigenvalues --- 0.32859 0.33477 0.34452 0.34500 0.34540 Eigenvalues --- 0.34695 0.34726 0.34779 0.34891 0.35347 Eigenvalues --- 0.35417 0.35458 0.35465 0.35498 0.35520 Eigenvalues --- 0.35686 0.35923 0.35998 0.36481 0.36915 Eigenvalues --- 0.39509 0.40788 0.41520 0.42279 0.42433 Eigenvalues --- 0.43017 0.44025 0.45486 0.45694 0.46725 Eigenvalues --- 0.46871 0.46927 0.47184 0.47645 0.47724 Eigenvalues --- 0.48083 0.48630 0.49426 0.51527 0.52377 Eigenvalues --- 0.52783 0.54290 0.54427 0.56735 0.59574 Eigenvalues --- 0.62669 0.68193 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.69057111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06231050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000018 0.000004 NO Predicted change in Energy=-7.447535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378691 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381308 6.489931 9 7 0 3.762714 4.214034 11.975186 10 6 0 3.041595 11.794658 5.598152 11 6 0 1.484707 12.195796 4.270872 12 6 0 -0.111031 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694987 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362918 9.014385 25 6 0 1.328916 5.935778 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848199 6.108804 33 1 0 0.841410 12.589007 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028018 6.773327 10.479557 38 1 0 0.624584 5.739858 11.976439 39 1 0 3.197506 4.971870 8.612780 40 1 0 1.520083 5.989954 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447560 10.832060 -0.976953 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368712 9 N 9.343694 12.686287 13.152306 9.015059 10.156671 10 C 7.200604 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030832 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713130 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913612 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156945 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629833 6.963825 7.947074 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124749 25 C 4.977725 7.983204 8.967963 4.470133 6.101137 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927342 6.825312 4.780876 3.122297 33 H 6.780869 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221735 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362261 6.580455 7.292214 38 H 6.767612 10.808249 12.679060 7.986220 8.798244 39 H 7.118222 9.743073 9.745501 5.795174 7.449812 40 H 4.921006 7.362157 7.956839 3.617958 5.598932 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473415 2.616816 5.170676 47 H 3.463874 4.388757 6.571203 3.937271 5.953896 48 H 4.608625 3.471175 4.877810 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165248 11.246003 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932393 0.000000 11 C 2.201814 1.320710 5.656397 11.324941 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405668 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224959 7.352871 1.377458 6.859067 6.529222 19 C 8.230975 10.370673 6.482977 1.162281 9.083453 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527312 8.781609 3.730561 4.829838 7.703869 22 C 7.251716 9.502132 4.874919 3.508114 8.319189 23 C 7.175282 9.381424 5.086048 2.591316 8.147607 24 C 6.350494 8.512172 4.248105 3.509706 7.323600 25 C 5.516721 7.707614 2.867417 4.831874 6.624788 26 C 4.029904 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182395 11.512817 4.780386 28 C 5.492083 5.049190 6.531706 12.827137 5.631159 29 C 6.183694 5.512568 7.205238 13.915919 6.307437 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630592 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008847 1.918665 8.161366 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917270 3.349076 7.712241 8.181608 37 H 6.897158 9.108576 4.071664 5.633649 8.099606 38 H 8.084156 10.316578 5.833853 3.489413 9.120586 39 H 6.609892 8.654982 4.888187 3.492786 7.460746 40 H 5.103521 7.185875 2.519627 5.646646 6.187532 41 H 4.193191 4.530807 4.925960 10.705737 4.579126 42 H 7.131743 6.238969 8.278720 14.917990 7.133556 43 H 6.719491 6.099574 7.445999 14.697894 6.984754 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363289 8.961945 8.923799 8.915194 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370716 6.405218 6.525330 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354875 6.826163 6.591802 6.594008 6.867149 25 C 7.378077 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712763 3.581058 2.532266 3.619931 3.662261 28 C 4.377265 4.721315 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108360 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124335 5.740306 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089337 8.347518 8.554447 8.272134 8.857642 39 H 8.600636 7.281847 6.932491 7.069983 7.209768 40 H 6.823205 5.136263 4.616791 4.606912 4.785974 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924998 7.037816 8.875340 7.129690 33 H 5.723045 7.621149 7.213004 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136975 5.004843 9.877477 6.125020 45 H 2.551097 3.918044 3.530342 8.123073 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138788 7.053647 28 C 10.081867 10.990139 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451326 10.356733 9.125759 31 C 8.970231 10.101687 10.182171 9.139729 7.877112 32 H 7.909151 8.356767 8.081554 7.312779 6.805704 33 H 9.096045 10.058654 10.111663 9.203642 8.147072 34 H 5.108788 6.001955 5.846324 4.728038 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667686 7.393288 6.409454 42 H 11.919853 12.916814 12.744680 11.534960 10.414688 43 H 11.054071 12.214038 12.316563 11.267977 10.004392 44 H 7.091749 8.249159 8.559219 7.780418 6.544215 45 H 5.418952 6.519000 6.815084 6.093767 4.902956 46 H 6.434930 7.421302 7.300127 6.144268 4.914785 47 H 6.773295 7.928658 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615730 6.440117 7.206130 7.217655 33 H 3.136284 3.644306 4.053004 4.054680 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053584 10.631707 12.017014 12.847752 12.383269 39 H 8.141684 8.176630 9.460160 10.594234 10.575124 40 H 5.886798 6.115956 7.455496 8.464835 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223459 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925209 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728331 8.546202 5.224231 5.204020 37 H 9.140561 8.371144 9.278349 5.638608 6.814368 38 H 11.037106 9.115499 10.903059 7.026462 8.939473 39 H 9.435258 7.361238 9.473859 5.014775 8.079274 40 H 7.117541 6.436931 7.552899 2.747226 5.623716 41 H 3.368710 5.271332 4.201180 3.168953 4.519356 42 H 3.389584 7.988493 4.821699 6.929528 6.058659 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551828 3.022915 46 H 4.247163 7.396644 6.232338 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065148 7.872423 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329136 5.426684 42 H 11.086756 12.243458 13.919492 11.570091 9.483835 43 H 9.718838 11.164161 13.134052 11.538743 9.227551 44 H 6.027995 7.105907 9.058785 8.293876 6.098494 45 H 4.823532 5.523755 7.339806 6.663890 4.587507 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371658 6.958674 8.857628 7.539992 5.153651 48 H 6.700753 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898989079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1379 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1281 220. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000149 -0.000000276 2 9 0.000000174 0.000000550 0.000000322 3 9 0.000000280 0.000000957 0.000000239 4 8 0.000000068 0.000000190 0.000000014 5 7 0.000000109 -0.000000030 0.000000581 6 7 -0.000000009 -0.000000056 0.000000449 7 7 0.000000311 0.000000074 0.000000929 8 7 -0.000000083 -0.000000148 -0.000000283 9 7 -0.000000426 -0.000001270 -0.000000668 10 6 0.000000067 -0.000000035 0.000000725 11 6 0.000000102 0.000000155 0.000000749 12 6 0.000000014 0.000000085 0.000000344 13 6 0.000000006 0.000000230 0.000000045 14 6 0.000000032 0.000000271 -0.000000125 15 6 0.000000075 0.000000416 -0.000000336 16 6 0.000000021 -0.000000034 -0.000000137 17 6 -0.000000208 -0.000000438 -0.000000283 18 6 -0.000000130 -0.000000343 -0.000000456 19 6 -0.000000321 -0.000001150 -0.000000547 20 6 -0.000000177 -0.000000617 -0.000000360 21 6 -0.000000268 -0.000000848 -0.000000361 22 6 -0.000000340 -0.000001023 -0.000000488 23 6 -0.000000282 -0.000000959 -0.000000552 24 6 -0.000000193 -0.000000711 -0.000000446 25 6 -0.000000190 -0.000000507 -0.000000468 26 6 0.000000132 0.000000508 0.000000215 27 6 0.000000151 0.000000640 0.000000185 28 6 0.000000244 0.000000855 0.000000303 29 6 0.000000289 0.000000997 0.000000360 30 6 0.000000266 0.000000895 0.000000367 31 6 0.000000234 0.000000624 0.000000345 32 1 0.000000031 -0.000000208 0.000000761 33 1 0.000000151 0.000000362 0.000000717 34 1 -0.000000009 -0.000000008 -0.000000054 35 1 0.000000061 0.000000293 -0.000000028 36 1 -0.000000201 -0.000000562 -0.000000416 37 1 -0.000000270 -0.000000909 -0.000000391 38 1 -0.000000364 -0.000001219 -0.000000501 39 1 -0.000000228 -0.000000639 -0.000000535 40 1 -0.000000133 -0.000000319 -0.000000419 41 1 0.000000151 0.000000513 0.000000091 42 1 0.000000340 0.000001187 0.000000427 43 1 0.000000301 0.000000988 0.000000457 44 1 0.000000078 0.000000161 0.000000418 45 1 0.000000035 -0.000000135 0.000000250 46 1 0.000000023 0.000000349 -0.000000412 47 1 0.000000029 0.000000403 -0.000000483 48 1 0.000000108 0.000000611 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000457 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 0.000000028 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 21 86 DE= -3.09D-11 DEPred=-7.45D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00322 0.00403 0.00722 Eigenvalues --- 0.00872 0.00953 0.01288 0.01484 0.01659 Eigenvalues --- 0.01805 0.01903 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02286 0.02294 0.02397 Eigenvalues --- 0.02440 0.02501 0.03170 0.04596 0.04755 Eigenvalues --- 0.04862 0.05026 0.05444 0.05541 0.05598 Eigenvalues --- 0.05778 0.05906 0.06168 0.06695 0.07374 Eigenvalues --- 0.07387 0.08498 0.08744 0.09815 0.12703 Eigenvalues --- 0.14900 0.15349 0.15827 0.15896 0.15954 Eigenvalues --- 0.15982 0.16000 0.16004 0.16011 0.16014 Eigenvalues --- 0.16022 0.16095 0.16178 0.16979 0.18187 Eigenvalues --- 0.19142 0.19511 0.20978 0.21600 0.22115 Eigenvalues --- 0.22202 0.22868 0.23074 0.23480 0.23855 Eigenvalues --- 0.24121 0.24516 0.24810 0.24907 0.25037 Eigenvalues --- 0.25177 0.25290 0.25732 0.26277 0.26411 Eigenvalues --- 0.27340 0.28245 0.29516 0.30105 0.30780 Eigenvalues --- 0.32851 0.33468 0.34452 0.34499 0.34542 Eigenvalues --- 0.34695 0.34723 0.34791 0.34893 0.35346 Eigenvalues --- 0.35417 0.35458 0.35465 0.35499 0.35520 Eigenvalues --- 0.35687 0.35923 0.35996 0.36485 0.36860 Eigenvalues --- 0.39499 0.40776 0.41509 0.42248 0.42433 Eigenvalues --- 0.43028 0.43990 0.45486 0.45697 0.46724 Eigenvalues --- 0.46870 0.46928 0.47128 0.47644 0.47726 Eigenvalues --- 0.48084 0.48642 0.49444 0.51499 0.52363 Eigenvalues --- 0.52844 0.54280 0.54467 0.56727 0.59576 Eigenvalues --- 0.62672 0.68158 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.56093151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04680426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84540 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.682348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043541 4 8 0 1.081966 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926790 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489932 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794648 5.598165 11 6 0 1.484729 12.195780 4.270864 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328929 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108826 33 1 0 0.841443 12.588986 3.495922 34 1 0 0.910507 7.991736 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028042 6.773278 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971925 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361432 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348401 7 N 7.623485 5.338848 5.635644 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175057 4.054931 2.080287 11 C 6.592682 4.030840 5.232565 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124723 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825340 4.780877 3.122297 33 H 6.780887 3.426226 5.023112 4.279752 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743061 9.745485 5.795158 7.449772 40 H 4.921008 7.362143 7.956820 3.617935 5.598886 41 H 6.556371 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723382 2.041690 46 H 4.206334 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165234 11.245979 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405665 2.967811 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083431 20 C 5.612492 7.850206 2.461056 5.390269 6.832281 21 C 6.527323 8.781621 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175269 9.381406 5.086049 2.591316 8.147588 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516688 7.707574 2.867415 4.831875 6.624748 26 C 4.029915 4.367323 4.424533 11.343387 4.657601 27 C 4.405118 4.470038 5.182393 11.512816 4.780400 28 C 5.492101 5.049192 6.531704 12.827136 5.631176 29 C 6.183710 5.512576 7.205237 13.915919 6.307454 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630563 1.081780 33 H 3.230546 2.148194 6.152332 12.270755 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609845 8.654919 4.888185 3.492787 7.460684 40 H 5.103469 7.185813 2.519623 5.646647 6.187471 41 H 4.193209 4.530801 4.925958 10.705736 4.579138 42 H 7.131760 6.238978 8.278719 14.917990 7.133576 43 H 6.719502 6.099586 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947293 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363275 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278814 4.930376 5.474306 21 C 8.370732 6.405236 6.525340 6.142855 6.763746 22 C 9.248892 7.484386 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927538 24 C 8.354842 6.826151 6.591795 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108359 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347540 8.554459 8.272138 8.857640 39 H 8.600585 7.281824 6.932477 7.069981 7.209779 40 H 6.823151 5.136234 4.616772 4.606909 4.785986 41 H 3.998271 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755057 7.924992 7.037805 8.875312 7.129674 33 H 5.723046 7.621164 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136989 5.004851 9.877479 6.125027 45 H 2.551098 3.918054 3.530348 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081874 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101694 10.182172 9.139722 7.877104 32 H 7.909155 8.356766 8.081529 7.312731 6.805659 33 H 9.096065 10.058667 10.111654 9.203612 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919861 12.916820 12.744680 11.534952 10.414680 43 H 11.054080 12.214045 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418972 6.519016 6.815087 6.093755 4.902943 46 H 6.434928 7.421302 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615749 6.440140 7.206153 7.217673 33 H 3.136268 3.644280 4.052978 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848139 8.728326 8.546221 5.224232 5.204019 37 H 9.140578 8.371168 9.278389 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361169 9.473810 5.014762 8.079271 40 H 7.117525 6.436865 7.552849 2.747203 5.623712 41 H 3.368710 5.271351 4.201151 3.168952 4.519356 42 H 3.389585 7.988519 4.821681 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562765 45 H 4.102392 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232324 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426663 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134064 11.538730 9.227537 44 H 6.028010 7.105941 9.058809 8.293857 6.098470 45 H 4.823542 5.523788 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550009 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899678189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2412 2235. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000180 -0.000000128 2 9 0.000000158 0.000000549 0.000000313 3 9 0.000000236 0.000000988 0.000000265 4 8 0.000000042 0.000000149 -0.000000108 5 7 -0.000000045 0.000000019 0.000000506 6 7 0.000000105 -0.000000157 0.000000709 7 7 -0.000000024 0.000000089 0.000000892 8 7 -0.000000004 -0.000000158 -0.000000327 9 7 -0.000000370 -0.000001301 -0.000000614 10 6 0.000000095 -0.000000140 0.000000554 11 6 0.000000232 0.000000303 0.000000721 12 6 0.000000208 0.000000057 0.000000277 13 6 0.000000173 0.000000299 0.000000182 14 6 0.000000099 0.000000128 -0.000000101 15 6 0.000000001 0.000000420 -0.000000309 16 6 -0.000000169 -0.000000016 -0.000000265 17 6 -0.000000161 -0.000000341 -0.000000469 18 6 -0.000000233 -0.000000483 -0.000000064 19 6 -0.000000538 -0.000001030 -0.000000781 20 6 -0.000000192 -0.000000553 -0.000000429 21 6 -0.000000259 -0.000000833 -0.000000441 22 6 -0.000000139 -0.000001070 -0.000000550 23 6 -0.000000262 -0.000000983 -0.000000392 24 6 -0.000000324 -0.000000696 -0.000000419 25 6 -0.000000115 -0.000000569 -0.000000407 26 6 0.000000189 0.000000514 0.000000153 27 6 0.000000224 0.000000586 0.000000166 28 6 0.000000221 0.000000882 0.000000188 29 6 0.000000327 0.000000996 0.000000387 30 6 0.000000275 0.000000870 0.000000422 31 6 0.000000121 0.000000698 0.000000176 32 1 0.000000042 -0.000000219 0.000000788 33 1 0.000000193 0.000000360 0.000000808 34 1 -0.000000036 -0.000000018 0.000000038 35 1 0.000000096 0.000000348 -0.000000037 36 1 -0.000000166 -0.000000589 -0.000000396 37 1 -0.000000270 -0.000000863 -0.000000381 38 1 -0.000000365 -0.000001185 -0.000000522 39 1 -0.000000253 -0.000000661 -0.000000526 40 1 -0.000000145 -0.000000353 -0.000000434 41 1 0.000000120 0.000000538 0.000000131 42 1 0.000000354 0.000001181 0.000000443 43 1 0.000000295 0.000000984 0.000000464 44 1 0.000000099 0.000000141 0.000000405 45 1 -0.000000033 -0.000000073 0.000000319 46 1 0.000000060 0.000000374 -0.000000407 47 1 0.000000045 0.000000395 -0.000000500 48 1 0.000000117 0.000000602 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 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 21 87 DE= 2.46D-11 DEPred=-6.68D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00299 0.00326 0.00409 0.00736 Eigenvalues --- 0.00872 0.00960 0.01292 0.01477 0.01657 Eigenvalues --- 0.01805 0.01904 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02271 0.02284 0.02294 0.02404 Eigenvalues --- 0.02439 0.02501 0.03172 0.04601 0.04748 Eigenvalues --- 0.04879 0.05022 0.05453 0.05550 0.05598 Eigenvalues --- 0.05705 0.05954 0.06202 0.06694 0.07352 Eigenvalues --- 0.07424 0.08494 0.08731 0.09815 0.12699 Eigenvalues --- 0.14905 0.15339 0.15843 0.15894 0.15955 Eigenvalues --- 0.15983 0.16000 0.16004 0.16011 0.16014 Eigenvalues --- 0.16023 0.16100 0.16177 0.16971 0.18293 Eigenvalues --- 0.19078 0.19512 0.20877 0.21673 0.22115 Eigenvalues --- 0.22251 0.22872 0.23065 0.23479 0.23849 Eigenvalues --- 0.24114 0.24522 0.24807 0.24903 0.25036 Eigenvalues --- 0.25177 0.25285 0.25729 0.26278 0.26397 Eigenvalues --- 0.27311 0.28253 0.29518 0.30114 0.30771 Eigenvalues --- 0.32869 0.33517 0.34451 0.34502 0.34538 Eigenvalues --- 0.34697 0.34720 0.34772 0.34893 0.35346 Eigenvalues --- 0.35417 0.35457 0.35462 0.35499 0.35521 Eigenvalues --- 0.35687 0.35924 0.35998 0.36471 0.36913 Eigenvalues --- 0.39538 0.40697 0.41552 0.42172 0.42434 Eigenvalues --- 0.43017 0.43992 0.45473 0.45713 0.46770 Eigenvalues --- 0.46877 0.46927 0.47171 0.47646 0.47716 Eigenvalues --- 0.48083 0.48640 0.49398 0.51532 0.52372 Eigenvalues --- 0.52797 0.54286 0.54441 0.56747 0.59563 Eigenvalues --- 0.62633 0.68175 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.88697315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04797586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 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-0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.379635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691586 2 9 0 -2.003626 10.810985 2.800687 3 9 0 2.378695 9.373298 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112956 10.926789 5.956961 7 7 0 2.706309 12.604645 4.562066 8 7 0 -0.487936 7.381306 6.489929 9 7 0 3.762712 4.214032 11.975186 10 6 0 3.041593 11.794661 5.598149 11 6 0 1.484700 12.195801 4.270876 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473501 7.892410 5.806008 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694985 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364960 10.059893 22 6 0 0.815831 5.791437 10.910036 23 6 0 2.015226 5.285468 10.389868 24 6 0 2.268800 5.362905 9.014384 25 6 0 1.328910 5.935765 8.172655 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728453 0.660368 29 6 0 0.325422 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438550 2.106962 32 1 0 3.993759 11.848202 6.108797 33 1 0 0.841399 12.589016 3.495950 34 1 0 0.910511 7.991732 5.326742 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733393 7.070424 8.955205 37 1 0 -1.028008 6.773348 10.479559 38 1 0 0.624592 5.739877 11.976442 39 1 0 3.197495 4.971847 8.612777 40 1 0 1.520074 5.989933 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447563 10.832063 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256297 10.108680 6.144615 46 1 0 -0.477076 6.499355 3.636592 47 1 0 -2.252735 6.509387 3.634590 48 1 0 -1.361418 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437621 3.888976 5.596776 2.839474 0.000000 6 N 5.918184 5.188615 6.204022 3.084467 1.348401 7 N 7.623473 5.338835 5.635645 4.481781 2.190172 8 N 2.553851 5.260278 7.407547 2.764068 4.368713 9 N 9.343694 12.686287 13.152307 9.015059 10.156674 10 C 7.200602 5.852148 6.175032 4.054934 2.080286 11 C 6.592665 4.030830 5.232579 3.793929 1.345090 12 C 4.083413 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184336 11.569829 12.251694 7.980686 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719641 10.832598 6.077245 7.038110 22 C 6.070203 9.945186 11.629831 6.963823 7.947068 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302968 9.906624 5.608487 7.124759 25 C 4.977725 7.983207 8.967967 4.470138 6.101147 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984183 6.927339 6.825303 4.780875 3.122297 33 H 6.780863 3.426215 5.023153 4.279780 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837481 37 H 4.420318 8.730372 11.362255 6.580449 7.292199 38 H 6.767613 10.808244 12.679056 7.986216 8.798233 39 H 7.118221 9.743078 9.745508 5.795181 7.449828 40 H 4.921005 7.362163 7.956847 3.617968 5.598951 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150872 2.310001 6.141867 3.358601 2.072824 45 H 3.490233 3.837740 6.765882 2.723382 2.041691 46 H 4.206343 4.649650 5.473418 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165252 11.246010 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932400 0.000000 11 C 2.201814 1.320710 5.656400 11.324945 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921333 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012182 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230979 10.370679 6.482976 1.162281 9.083460 20 C 5.612503 7.850219 2.461056 5.390268 6.832297 21 C 6.527307 8.781602 3.730560 4.829838 7.703863 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175285 9.381430 5.086048 2.591316 8.147613 24 C 6.350506 8.512188 4.248106 3.509706 7.323616 25 C 5.516733 7.707629 2.867418 4.831874 6.624803 26 C 4.029900 4.367322 4.424534 11.343387 4.657589 27 C 4.405095 4.470041 5.182395 11.512817 4.780382 28 C 5.492076 5.049190 6.531706 12.827137 5.631153 29 C 6.183688 5.512566 7.205238 13.915920 6.307431 30 C 5.923173 5.425251 6.685441 13.785934 6.214354 31 C 4.914938 4.873020 5.359981 12.565627 5.439385 32 H 2.099874 2.149909 6.339086 9.630600 1.081780 33 H 3.230547 2.148194 6.152340 12.270773 3.145010 34 H 3.233823 5.008851 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917266 3.349076 7.712240 8.181608 37 H 6.897146 9.108560 4.071662 5.633649 8.099592 38 H 8.084147 10.316567 5.833852 3.489413 9.120577 39 H 6.609910 8.655006 4.888188 3.492785 7.460769 40 H 5.103542 7.185900 2.519629 5.646646 6.187557 41 H 4.193184 4.530810 4.925960 10.705737 4.579122 42 H 7.131736 6.238967 8.278720 14.917991 7.133550 43 H 6.719487 6.099570 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743959 46 H 5.629791 6.947302 2.986552 9.629676 6.653495 47 H 6.630695 7.912301 3.468100 10.536593 7.734313 48 H 6.079509 6.931707 4.176624 11.319175 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204849 4.782258 4.812764 3.912265 4.670030 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363294 8.961945 8.923799 8.915193 9.256438 20 C 7.376896 5.359674 5.278812 4.930375 5.474304 21 C 8.370708 6.405210 6.525326 6.142851 6.763749 22 C 9.248876 7.484366 7.591473 7.340463 7.878836 23 C 9.245336 7.672711 7.624173 7.538420 7.927533 24 C 8.354888 6.826169 6.591806 6.594009 6.867147 25 C 7.378089 5.627206 5.336134 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392170 3.848247 4.420256 4.636864 31 C 3.670336 3.108359 2.562048 3.123348 3.615404 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577801 4.862022 5.900534 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124330 5.740302 5.872063 4.948582 5.669587 37 H 8.617682 6.560467 6.818293 6.309477 7.041302 38 H 10.089326 8.347509 8.554441 8.272133 8.857644 39 H 8.600656 7.281857 6.932497 7.069984 7.209765 40 H 6.823226 5.136276 4.616800 4.606914 4.785969 41 H 3.998291 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011313 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217810 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726233 9.090406 31 C 4.526731 6.850619 6.606917 11.485192 7.761881 32 H 6.755065 7.924999 7.037819 8.875348 7.129695 33 H 5.723044 7.621144 7.213002 11.279487 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646854 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758838 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772832 8.661209 13.620062 9.866841 44 H 3.380936 5.136970 5.004840 9.877476 6.125018 45 H 2.551097 3.918040 3.530340 8.123071 4.475484 46 H 2.764024 4.794098 4.184389 8.566088 5.079597 47 H 2.689798 4.480958 4.392636 9.427235 5.577713 48 H 3.434260 5.704088 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028007 7.919020 6.708084 27 C 8.699060 9.606955 9.361171 8.138792 7.053651 28 C 10.081864 10.990136 10.720331 9.476316 8.415477 29 C 10.842397 11.850328 11.706963 10.517744 9.375594 30 C 10.324179 11.431934 11.451326 10.356736 9.125763 31 C 8.970228 10.101684 10.182171 9.139732 7.877115 32 H 7.909146 8.356764 8.081562 7.312796 6.805721 33 H 9.096037 10.058647 10.111666 9.203654 8.147084 34 H 5.108785 6.001952 5.846325 4.728042 3.535715 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409458 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054067 12.214034 12.316563 11.267981 10.004396 44 H 7.091741 8.249152 8.559217 7.780423 6.544220 45 H 5.418944 6.518993 6.815083 6.093772 4.902962 46 H 6.434932 7.421303 7.300126 6.144265 4.914782 47 H 6.773299 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928240 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615724 6.440108 7.206122 7.217648 33 H 3.136290 3.644316 4.053014 4.054687 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336881 9.143946 10.513532 11.160254 10.517629 38 H 10.053579 10.631702 12.017009 12.847747 12.383264 39 H 8.141691 8.176638 9.460167 10.594241 10.575130 40 H 5.886806 6.115965 7.455504 8.464842 8.307028 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440587 5.223461 47 H 4.004872 4.723968 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999039 4.948898 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546195 5.224231 5.204020 37 H 9.140554 8.371131 9.278333 5.638603 6.814365 38 H 11.037101 9.115491 10.903048 7.026458 8.939472 39 H 9.435264 7.361264 9.473878 5.014781 8.079276 40 H 7.117548 6.436956 7.552920 2.747237 5.623718 41 H 3.368710 5.271325 4.201191 3.168952 4.519356 42 H 3.389584 7.988484 4.821705 6.929528 6.058659 43 H 2.135534 8.008315 4.105460 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551828 3.022916 46 H 4.247164 7.396643 6.232345 2.647487 3.061983 47 H 4.426497 8.581569 6.823106 3.881604 2.514065 48 H 3.065150 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807338 10.091250 7.329143 5.426693 42 H 11.086756 12.243452 13.919487 11.570098 9.483842 43 H 9.718837 11.164154 13.134047 11.538749 9.227557 44 H 6.027990 7.105893 9.058775 8.293885 6.098504 45 H 4.823528 5.523741 7.339796 6.663899 4.587519 46 H 5.805578 6.870574 8.446513 6.371670 4.036129 47 H 5.371661 6.958680 8.857632 7.539986 5.153643 48 H 6.700755 8.106611 9.918254 8.081820 5.696862 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898898332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000122 -0.000000314 2 9 0.000000201 0.000000542 0.000000312 3 9 0.000000282 0.000000957 0.000000226 4 8 0.000000092 0.000000235 -0.000000077 5 7 0.000000258 0.000000016 0.000000559 6 7 -0.000000105 -0.000000008 0.000000472 7 7 0.000000282 0.000000146 0.000000838 8 7 -0.000000152 -0.000000137 -0.000000235 9 7 -0.000000450 -0.000001261 -0.000000687 10 6 0.000000073 -0.000000153 0.000000781 11 6 0.000000010 0.000000104 0.000000770 12 6 0.000000001 0.000000103 0.000000340 13 6 0.000000000 0.000000256 0.000000011 14 6 0.000000050 0.000000233 -0.000000142 15 6 0.000000085 0.000000414 -0.000000328 16 6 0.000000021 -0.000000060 -0.000000069 17 6 -0.000000157 -0.000000460 -0.000000266 18 6 -0.000000028 -0.000000343 -0.000000519 19 6 -0.000000212 -0.000001207 -0.000000442 20 6 -0.000000170 -0.000000613 -0.000000412 21 6 -0.000000266 -0.000000844 -0.000000391 22 6 -0.000000402 -0.000000995 -0.000000482 23 6 -0.000000303 -0.000000946 -0.000000595 24 6 -0.000000215 -0.000000686 -0.000000514 25 6 -0.000000243 -0.000000483 -0.000000453 26 6 0.000000135 0.000000496 0.000000214 27 6 0.000000138 0.000000642 0.000000208 28 6 0.000000252 0.000000837 0.000000321 29 6 0.000000308 0.000001008 0.000000338 30 6 0.000000241 0.000000905 0.000000386 31 6 0.000000207 0.000000613 0.000000364 32 1 0.000000070 -0.000000194 0.000000773 33 1 0.000000185 0.000000352 0.000000738 34 1 -0.000000034 -0.000000062 0.000000057 35 1 0.000000060 0.000000300 -0.000000027 36 1 -0.000000232 -0.000000569 -0.000000395 37 1 -0.000000282 -0.000000918 -0.000000383 38 1 -0.000000366 -0.000001229 -0.000000488 39 1 -0.000000216 -0.000000637 -0.000000536 40 1 -0.000000124 -0.000000322 -0.000000401 41 1 0.000000142 0.000000517 0.000000083 42 1 0.000000338 0.000001186 0.000000422 43 1 0.000000301 0.000000989 0.000000450 44 1 0.000000079 0.000000160 0.000000433 45 1 0.000000060 -0.000000141 0.000000225 46 1 0.000000014 0.000000357 -0.000000416 47 1 0.000000024 0.000000400 -0.000000485 48 1 0.000000109 0.000000619 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 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 21 88 DE= 1.68D-11 DEPred=-1.38D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00330 0.00409 0.00725 Eigenvalues --- 0.00873 0.00953 0.01285 0.01487 0.01659 Eigenvalues --- 0.01805 0.01904 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02287 0.02293 0.02399 Eigenvalues --- 0.02441 0.02501 0.03170 0.04592 0.04755 Eigenvalues --- 0.04868 0.05029 0.05445 0.05540 0.05598 Eigenvalues --- 0.05781 0.05906 0.06173 0.06693 0.07363 Eigenvalues --- 0.07388 0.08500 0.08727 0.09812 0.12704 Eigenvalues --- 0.14889 0.15353 0.15788 0.15898 0.15955 Eigenvalues --- 0.15984 0.16001 0.16004 0.16010 0.16014 Eigenvalues --- 0.16023 0.16096 0.16178 0.16987 0.18192 Eigenvalues --- 0.19131 0.19503 0.20967 0.21595 0.22116 Eigenvalues --- 0.22187 0.22867 0.23075 0.23481 0.23857 Eigenvalues --- 0.24123 0.24506 0.24810 0.24905 0.25036 Eigenvalues --- 0.25182 0.25294 0.25731 0.26286 0.26415 Eigenvalues --- 0.27329 0.28262 0.29519 0.30099 0.30782 Eigenvalues --- 0.32845 0.33478 0.34452 0.34497 0.34542 Eigenvalues --- 0.34694 0.34723 0.34803 0.34902 0.35346 Eigenvalues --- 0.35417 0.35456 0.35462 0.35499 0.35521 Eigenvalues --- 0.35688 0.35923 0.35996 0.36486 0.36844 Eigenvalues --- 0.39505 0.40769 0.41510 0.42130 0.42428 Eigenvalues --- 0.43032 0.43928 0.45485 0.45709 0.46724 Eigenvalues --- 0.46852 0.46928 0.47093 0.47646 0.47726 Eigenvalues --- 0.48082 0.48633 0.49463 0.51491 0.52361 Eigenvalues --- 0.52903 0.54273 0.54520 0.56745 0.59564 Eigenvalues --- 0.62646 0.68140 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.27323394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04554146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.348896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041599 11.794650 5.598165 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364925 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935806 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108826 33 1 0 0.841442 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028041 6.773280 10.479552 38 1 0 0.624563 5.739814 11.976434 39 1 0 3.197531 4.971923 8.612786 40 1 0 1.520106 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437631 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204051 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719654 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608476 7.124725 25 C 4.977727 7.983198 8.967954 4.470124 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927349 6.825341 4.780877 3.122297 33 H 6.780887 3.426225 5.023112 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292246 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795160 7.449774 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370653 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319194 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350464 8.512133 4.248104 3.509707 7.323561 25 C 5.516690 7.707576 2.867415 4.831874 6.624750 26 C 4.029915 4.367324 4.424533 11.343387 4.657602 27 C 4.405118 4.470039 5.182393 11.512817 4.780400 28 C 5.492101 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339071 9.630565 1.081780 33 H 3.230546 2.148194 6.152333 12.270757 3.145011 34 H 3.233824 5.008835 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917276 3.349076 7.712243 8.181607 37 H 6.897185 9.108609 4.071668 5.633648 8.099634 38 H 8.084174 10.316598 5.833856 3.489412 9.120603 39 H 6.609848 8.654922 4.888185 3.492787 7.460687 40 H 5.103471 7.185815 2.519623 5.646646 6.187473 41 H 4.193209 4.530802 4.925958 10.705737 4.579139 42 H 7.131760 6.238979 8.278719 14.917991 7.133576 43 H 6.719501 6.099586 7.446000 14.697895 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915195 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763746 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927537 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872067 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347540 8.554459 8.272138 8.857640 39 H 8.600588 7.281826 6.932478 7.069981 7.209779 40 H 6.823153 5.136236 4.616773 4.606909 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924992 7.037805 8.875314 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004851 9.877479 6.125027 45 H 2.551098 3.918053 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138781 7.053638 28 C 10.081875 10.990145 10.720330 9.476305 8.415465 29 C 10.842408 11.850338 11.706963 10.517733 9.375583 30 C 10.324191 11.431944 11.451326 10.356727 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081531 7.312733 6.805661 33 H 9.096065 10.058668 10.111655 9.203614 8.147045 34 H 5.108796 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780410 6.544206 45 H 5.418972 6.519016 6.815087 6.093756 4.902944 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136268 3.644280 4.052977 4.054661 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513552 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728325 8.546220 5.224233 5.204019 37 H 9.140577 8.371167 9.278389 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435246 7.361172 9.473812 5.014763 8.079271 40 H 7.117526 6.436868 7.552851 2.747204 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988519 4.821681 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022912 46 H 4.247163 7.396649 6.232325 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807357 10.091266 7.329121 5.426665 42 H 11.086757 12.243473 13.919503 11.570078 9.483820 43 H 9.718841 11.164177 13.134064 11.538731 9.227538 44 H 6.028009 7.105940 9.058809 8.293858 6.098471 45 H 4.823542 5.523788 7.339830 6.663870 4.587479 46 H 5.805570 6.870566 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153673 48 H 6.700749 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491012 6.396253 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899645092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2123 320. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000181 -0.000000110 2 9 0.000000167 0.000000549 0.000000300 3 9 0.000000228 0.000000992 0.000000262 4 8 0.000000040 0.000000158 -0.000000168 5 7 -0.000000058 0.000000033 0.000000489 6 7 0.000000114 -0.000000108 0.000000747 7 7 -0.000000083 0.000000155 0.000000800 8 7 -0.000000062 -0.000000141 -0.000000303 9 7 -0.000000419 -0.000001270 -0.000000658 10 6 0.000000081 -0.000000265 0.000000606 11 6 0.000000239 0.000000276 0.000000749 12 6 0.000000260 0.000000040 0.000000260 13 6 0.000000213 0.000000353 0.000000205 14 6 0.000000108 0.000000083 -0.000000103 15 6 0.000000001 0.000000422 -0.000000298 16 6 -0.000000144 -0.000000040 -0.000000258 17 6 -0.000000123 -0.000000338 -0.000000482 18 6 -0.000000183 -0.000000509 -0.000000050 19 6 -0.000000328 -0.000001160 -0.000000597 20 6 -0.000000210 -0.000000536 -0.000000454 21 6 -0.000000258 -0.000000825 -0.000000519 22 6 -0.000000225 -0.000001032 -0.000000530 23 6 -0.000000355 -0.000000928 -0.000000443 24 6 -0.000000347 -0.000000663 -0.000000562 25 6 -0.000000159 -0.000000552 -0.000000384 26 6 0.000000213 0.000000504 0.000000135 27 6 0.000000224 0.000000574 0.000000180 28 6 0.000000219 0.000000879 0.000000172 29 6 0.000000344 0.000000997 0.000000376 30 6 0.000000259 0.000000870 0.000000449 31 6 0.000000086 0.000000716 0.000000152 32 1 0.000000055 -0.000000203 0.000000789 33 1 0.000000214 0.000000360 0.000000817 34 1 -0.000000045 -0.000000042 0.000000096 35 1 0.000000102 0.000000361 -0.000000038 36 1 -0.000000176 -0.000000601 -0.000000384 37 1 -0.000000272 -0.000000874 -0.000000374 38 1 -0.000000358 -0.000001207 -0.000000497 39 1 -0.000000218 -0.000000662 -0.000000508 40 1 -0.000000131 -0.000000349 -0.000000422 41 1 0.000000111 0.000000544 0.000000136 42 1 0.000000357 0.000001179 0.000000443 43 1 0.000000295 0.000000985 0.000000461 44 1 0.000000104 0.000000141 0.000000407 45 1 -0.000000041 -0.000000058 0.000000319 46 1 0.000000060 0.000000386 -0.000000409 47 1 0.000000040 0.000000388 -0.000000503 48 1 0.000000118 0.000000603 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000461 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 0.000000044 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 21 89 DE= -7.32D-11 DEPred=-1.35D-11 R= 5.43D+00 Trust test= 5.43D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00729 Eigenvalues --- 0.00871 0.00957 0.01289 0.01480 0.01658 Eigenvalues --- 0.01805 0.01904 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02271 0.02286 0.02294 0.02402 Eigenvalues --- 0.02440 0.02501 0.03172 0.04601 0.04751 Eigenvalues --- 0.04873 0.05024 0.05455 0.05549 0.05599 Eigenvalues --- 0.05736 0.05940 0.06194 0.06693 0.07379 Eigenvalues --- 0.07417 0.08493 0.08742 0.09819 0.12704 Eigenvalues --- 0.14922 0.15343 0.15842 0.15897 0.15956 Eigenvalues --- 0.15983 0.16001 0.16004 0.16010 0.16015 Eigenvalues --- 0.16023 0.16098 0.16185 0.16976 0.18267 Eigenvalues --- 0.19106 0.19516 0.20944 0.21660 0.22119 Eigenvalues --- 0.22239 0.22886 0.23069 0.23479 0.23852 Eigenvalues --- 0.24119 0.24513 0.24809 0.24908 0.25036 Eigenvalues --- 0.25181 0.25286 0.25731 0.26287 0.26405 Eigenvalues --- 0.27319 0.28263 0.29520 0.30126 0.30778 Eigenvalues --- 0.32877 0.33494 0.34452 0.34500 0.34539 Eigenvalues --- 0.34695 0.34721 0.34783 0.34908 0.35348 Eigenvalues --- 0.35417 0.35454 0.35461 0.35498 0.35522 Eigenvalues --- 0.35688 0.35924 0.35999 0.36474 0.36928 Eigenvalues --- 0.39504 0.40791 0.41560 0.42184 0.42432 Eigenvalues --- 0.43017 0.43967 0.45486 0.45721 0.46718 Eigenvalues --- 0.46863 0.46928 0.47179 0.47648 0.47728 Eigenvalues --- 0.48082 0.48638 0.49402 0.51541 0.52409 Eigenvalues --- 0.52816 0.54287 0.54484 0.56765 0.59585 Eigenvalues --- 0.62678 0.68183 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.55910967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06279566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.911000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378691 9.373293 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956967 7 7 0 2.706318 12.604637 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762714 4.214035 11.975186 10 6 0 3.041595 11.794657 5.598153 11 6 0 1.484708 12.195795 4.270872 12 6 0 -0.111031 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362919 9.014385 25 6 0 1.328916 5.935778 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728450 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848199 6.108805 33 1 0 0.841412 12.589007 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139193 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028019 6.773326 10.479556 38 1 0 0.624583 5.739857 11.976439 39 1 0 3.197507 4.971871 8.612780 40 1 0 1.520084 5.989955 7.106785 41 1 0 1.956581 8.684924 2.416848 42 1 0 0.447560 10.832060 -0.976954 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252739 6.509390 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596778 2.839473 0.000000 6 N 5.918184 5.188617 6.204031 3.084470 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368711 9 N 9.343694 12.686287 13.152306 9.015058 10.156671 10 C 7.200603 5.852151 6.175039 4.054933 2.080286 11 C 6.592670 4.030833 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713130 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913612 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251693 7.980686 9.156944 20 C 3.980199 7.628677 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832601 6.077248 7.038118 22 C 6.070203 9.945189 11.629833 6.963825 7.947074 23 C 6.760149 10.211669 11.211527 6.766886 7.989238 24 C 6.292575 9.302965 9.906620 5.608483 7.124748 25 C 4.977726 7.983204 8.967962 4.470133 6.101136 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656088 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149042 30 C 6.917965 2.342494 3.607040 4.794257 4.712974 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927343 6.825313 4.780875 3.122297 33 H 6.780870 3.426218 5.023141 4.279772 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221735 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837485 37 H 4.420317 8.730380 11.362261 6.580456 7.292214 38 H 6.767612 10.808250 12.679060 7.986220 8.798244 39 H 7.118222 9.743073 9.745500 5.795173 7.449810 40 H 4.921006 7.362157 7.956838 3.617957 5.598931 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141866 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473415 2.616816 5.170676 47 H 3.463873 4.388757 6.571203 3.937271 5.953896 48 H 4.608625 3.471175 4.877810 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418963 0.000000 9 N 9.165247 11.246001 7.628085 0.000000 10 C 1.320725 1.357187 5.721058 9.932391 0.000000 11 C 2.201813 1.320710 5.656397 11.324940 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296247 4.405668 2.967811 10.007295 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230974 10.370671 6.482976 1.162281 9.083452 20 C 5.612500 7.850215 2.461056 5.390268 6.832293 21 C 6.527312 8.781609 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175281 9.381423 5.086048 2.591316 8.147606 24 C 6.350492 8.512171 4.248105 3.509706 7.323599 25 C 5.516719 7.707612 2.867417 4.831874 6.624787 26 C 4.029905 4.367322 4.424534 11.343386 4.657592 27 C 4.405102 4.470040 5.182394 11.512816 4.780387 28 C 5.492084 5.049190 6.531706 12.827136 5.631159 29 C 6.183695 5.512569 7.205238 13.915919 6.307437 30 C 5.923179 5.425255 6.685441 13.785934 6.214360 31 C 4.914943 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339082 9.630590 1.081780 33 H 3.230547 2.148194 6.152338 12.270768 3.145010 34 H 3.233824 5.008847 1.918665 8.161365 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917270 3.349076 7.712241 8.181608 37 H 6.897159 9.108576 4.071664 5.633649 8.099606 38 H 8.084156 10.316578 5.833853 3.489413 9.120586 39 H 6.609890 8.654980 4.888187 3.492786 7.460743 40 H 5.103520 7.185873 2.519627 5.646646 6.187530 41 H 4.193191 4.530807 4.925960 10.705736 4.579126 42 H 7.131743 6.238970 8.278720 14.917990 7.133557 43 H 6.719492 6.099575 7.445999 14.697894 6.984754 44 H 3.257114 3.959033 4.083493 10.970527 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880320 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363288 8.961945 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370716 6.405218 6.525331 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245331 7.672711 7.624173 7.538420 7.927534 24 C 8.354874 6.826163 6.591802 6.594008 6.867149 25 C 7.378076 5.627199 5.336129 5.232289 5.557642 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712763 3.581058 2.532266 3.619931 3.662261 28 C 4.377265 4.721315 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124335 5.740307 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089337 8.347519 8.554447 8.272134 8.857642 39 H 8.600634 7.281846 6.932490 7.069983 7.209769 40 H 6.823203 5.136262 4.616791 4.606912 4.785974 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719707 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232395 6.549338 10.522920 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924997 7.037815 8.875338 7.129689 33 H 5.723045 7.621150 7.213004 11.279482 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901162 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380939 5.136976 5.004843 9.877476 6.125021 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689797 4.480956 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028007 7.919016 6.708079 27 C 8.699063 9.606958 9.361170 8.138788 7.053646 28 C 10.081867 10.990139 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451326 10.356733 9.125759 31 C 8.970232 10.101687 10.182171 9.139729 7.877112 32 H 7.909150 8.356766 8.081553 7.312777 6.805702 33 H 9.096046 10.058654 10.111662 9.203641 8.147071 34 H 5.108788 6.001955 5.846324 4.728038 3.535709 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928616 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667686 7.393287 6.409453 42 H 11.919854 12.916814 12.744680 11.534959 10.414688 43 H 11.054071 12.214038 12.316563 11.267977 10.004392 44 H 7.091750 8.249159 8.559219 7.780418 6.544215 45 H 5.418953 6.519000 6.815084 6.093767 4.902956 46 H 6.434930 7.421302 7.300127 6.144269 4.914786 47 H 6.773295 7.928657 8.083765 7.120459 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615731 6.440117 7.206131 7.217655 33 H 3.136284 3.644305 4.053003 4.054679 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207847 37 H 8.336888 9.143952 10.513539 11.160260 10.517636 38 H 10.053584 10.631707 12.017014 12.847752 12.383269 39 H 8.141684 8.176630 9.460159 10.594233 10.575124 40 H 5.886797 6.115956 7.455495 8.464834 8.307020 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321231 3.652124 4.734628 5.440585 5.223459 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187378 3.925209 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848136 8.728330 8.546203 5.224231 5.204020 37 H 9.140561 8.371144 9.278350 5.638608 6.814368 38 H 11.037106 9.115499 10.903060 7.026462 8.939473 39 H 9.435257 7.361235 9.473857 5.014775 8.079274 40 H 7.117540 6.436929 7.552898 2.747226 5.623715 41 H 3.368710 5.271332 4.201179 3.168953 4.519356 42 H 3.389585 7.988494 4.821698 6.929528 6.058659 43 H 2.135534 8.008322 4.105459 6.553393 4.570350 44 H 2.801736 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551828 3.022915 46 H 4.247163 7.396644 6.232338 2.647489 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065148 7.872423 5.721176 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807344 10.091254 7.329135 5.426683 42 H 11.086756 12.243458 13.919492 11.570091 9.483834 43 H 9.718838 11.164162 13.134052 11.538742 9.227551 44 H 6.027996 7.105908 9.058786 8.293876 6.098493 45 H 4.823532 5.523756 7.339807 6.663889 4.587506 46 H 5.805576 6.870572 8.446511 6.371674 4.036135 47 H 5.371657 6.958673 8.857628 7.539992 5.153651 48 H 6.700753 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978338 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899196474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000152 -0.000000271 2 9 0.000000173 0.000000551 0.000000323 3 9 0.000000278 0.000000958 0.000000241 4 8 0.000000070 0.000000189 0.000000013 5 7 0.000000101 -0.000000021 0.000000569 6 7 0.000000005 -0.000000069 0.000000465 7 7 0.000000291 0.000000063 0.000000930 8 7 -0.000000072 -0.000000151 -0.000000281 9 7 -0.000000426 -0.000001270 -0.000000667 10 6 0.000000068 -0.000000026 0.000000718 11 6 0.000000118 0.000000169 0.000000744 12 6 0.000000011 0.000000079 0.000000343 13 6 0.000000009 0.000000226 0.000000050 14 6 0.000000034 0.000000270 -0.000000125 15 6 0.000000073 0.000000416 -0.000000336 16 6 0.000000008 -0.000000027 -0.000000146 17 6 -0.000000204 -0.000000435 -0.000000290 18 6 -0.000000141 -0.000000350 -0.000000434 19 6 -0.000000289 -0.000001169 -0.000000519 20 6 -0.000000178 -0.000000616 -0.000000358 21 6 -0.000000273 -0.000000844 -0.000000376 22 6 -0.000000374 -0.000001007 -0.000000476 23 6 -0.000000286 -0.000000956 -0.000000555 24 6 -0.000000187 -0.000000708 -0.000000487 25 6 -0.000000199 -0.000000503 -0.000000469 26 6 0.000000131 0.000000510 0.000000217 27 6 0.000000158 0.000000639 0.000000180 28 6 0.000000242 0.000000858 0.000000299 29 6 0.000000288 0.000000996 0.000000364 30 6 0.000000270 0.000000893 0.000000365 31 6 0.000000229 0.000000629 0.000000340 32 1 0.000000030 -0.000000210 0.000000762 33 1 0.000000153 0.000000359 0.000000721 34 1 -0.000000011 -0.000000006 -0.000000054 35 1 0.000000061 0.000000295 -0.000000028 36 1 -0.000000196 -0.000000561 -0.000000421 37 1 -0.000000265 -0.000000911 -0.000000391 38 1 -0.000000362 -0.000001220 -0.000000495 39 1 -0.000000223 -0.000000643 -0.000000533 40 1 -0.000000132 -0.000000321 -0.000000417 41 1 0.000000151 0.000000513 0.000000093 42 1 0.000000340 0.000001186 0.000000428 43 1 0.000000301 0.000000988 0.000000458 44 1 0.000000077 0.000000161 0.000000417 45 1 0.000000033 -0.000000135 0.000000255 46 1 0.000000024 0.000000348 -0.000000411 47 1 0.000000029 0.000000404 -0.000000483 48 1 0.000000108 0.000000611 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 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 21 90 DE= 5.00D-12 DEPred=-6.91D-12 R=-7.24D-01 Trust test=-7.24D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00321 0.00403 0.00723 Eigenvalues --- 0.00870 0.00953 0.01289 0.01488 0.01660 Eigenvalues --- 0.01805 0.01904 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02287 0.02294 0.02397 Eigenvalues --- 0.02440 0.02501 0.03171 0.04597 0.04757 Eigenvalues --- 0.04864 0.05028 0.05446 0.05542 0.05598 Eigenvalues --- 0.05781 0.05910 0.06171 0.06693 0.07376 Eigenvalues --- 0.07394 0.08497 0.08745 0.09818 0.12706 Eigenvalues --- 0.14898 0.15348 0.15817 0.15898 0.15954 Eigenvalues --- 0.15983 0.16001 0.16004 0.16010 0.16015 Eigenvalues --- 0.16023 0.16096 0.16183 0.16989 0.18199 Eigenvalues --- 0.19146 0.19516 0.20992 0.21609 0.22117 Eigenvalues --- 0.22204 0.22871 0.23076 0.23482 0.23856 Eigenvalues --- 0.24119 0.24517 0.24811 0.24905 0.25036 Eigenvalues --- 0.25186 0.25292 0.25733 0.26289 0.26411 Eigenvalues --- 0.27336 0.28267 0.29521 0.30118 0.30784 Eigenvalues --- 0.32869 0.33486 0.34453 0.34499 0.34540 Eigenvalues --- 0.34695 0.34717 0.34792 0.34909 0.35347 Eigenvalues --- 0.35417 0.35454 0.35461 0.35499 0.35522 Eigenvalues --- 0.35689 0.35924 0.35997 0.36476 0.36874 Eigenvalues --- 0.39486 0.40829 0.41547 0.42169 0.42434 Eigenvalues --- 0.43024 0.43951 0.45485 0.45714 0.46712 Eigenvalues --- 0.46862 0.46929 0.47127 0.47646 0.47725 Eigenvalues --- 0.48082 0.48650 0.49407 0.51514 0.52393 Eigenvalues --- 0.52872 0.54276 0.54521 0.56758 0.59586 Eigenvalues --- 0.62675 0.68151 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.42153096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04679837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84540 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 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0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 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-3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01421 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 -0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98909 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77277 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.081521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378682 9.373283 -0.043541 4 8 0 1.081967 8.428589 4.470358 5 7 0 1.113427 11.198613 5.093701 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489932 9 7 0 3.762720 4.214045 11.975187 10 6 0 3.041600 11.794649 5.598165 11 6 0 1.484728 12.195780 4.270864 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364925 10.059889 22 6 0 0.815816 5.791405 10.910031 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268821 5.362950 9.014389 25 6 0 1.328929 5.935807 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848190 6.108825 33 1 0 0.841442 12.588987 3.495922 34 1 0 0.910507 7.991736 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612786 40 1 0 1.520106 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509397 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204050 3.084474 1.348401 7 N 7.623485 5.338847 5.635644 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200606 5.852158 6.175056 4.054931 2.080287 11 C 6.592681 4.030839 5.232565 3.793909 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251692 7.980686 9.156937 20 C 3.980199 7.628679 9.475720 4.753257 6.040093 21 C 4.696307 8.719655 10.832607 6.077257 7.038133 22 C 6.070202 9.945197 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766886 7.989232 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927350 6.825339 4.780877 3.122297 33 H 6.780887 3.426226 5.023112 4.279753 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292246 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118223 9.743061 9.745485 5.795158 7.449772 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723382 2.041690 46 H 4.206334 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165234 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932370 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468086 13 C 3.296252 4.405666 2.967811 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169734 10.357150 6.773210 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027277 2.305312 7.756420 7.328322 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230962 10.370651 6.482977 1.162281 9.083432 20 C 5.612492 7.850206 2.461056 5.390268 6.832282 21 C 6.527323 8.781621 3.730564 4.829838 7.703877 22 C 7.251722 9.502139 4.874921 3.508114 8.319193 23 C 7.175270 9.381406 5.086048 2.591316 8.147588 24 C 6.350462 8.512131 4.248104 3.509707 7.323559 25 C 5.516689 7.707575 2.867415 4.831874 6.624749 26 C 4.029915 4.367323 4.424533 11.343387 4.657601 27 C 4.405118 4.470038 5.182393 11.512816 4.780399 28 C 5.492101 5.049192 6.531705 12.827136 5.631176 29 C 6.183710 5.512576 7.205237 13.915919 6.307454 30 C 5.923190 5.425264 6.685441 13.785934 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339071 9.630563 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233823 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897185 9.108609 4.071668 5.633648 8.099634 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609846 8.654920 4.888185 3.492787 7.460685 40 H 5.103470 7.185814 2.519623 5.646646 6.187472 41 H 4.193208 4.530801 4.925958 10.705736 4.579138 42 H 7.131759 6.238978 8.278719 14.917990 7.133575 43 H 6.719502 6.099586 7.446000 14.697894 6.984768 44 H 3.257112 3.959037 4.083497 10.970529 4.115810 45 H 2.513531 4.184655 2.758888 9.213843 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653497 47 H 6.630698 7.912297 3.468104 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363276 8.961945 8.923800 8.915195 9.256444 20 C 7.376890 5.359679 5.278814 4.930375 5.474306 21 C 8.370732 6.405235 6.525340 6.142855 6.763746 22 C 9.248892 7.484386 7.591484 7.340467 7.878834 23 C 9.245321 7.672713 7.624174 7.538422 7.927537 24 C 8.354843 6.826151 6.591795 6.594007 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377258 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108359 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089360 8.347540 8.554459 8.272138 8.857640 39 H 8.600586 7.281824 6.932477 7.069981 7.209779 40 H 6.823152 5.136235 4.616773 4.606909 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232395 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726233 9.090407 31 C 4.526732 6.850623 6.606919 11.485192 7.761882 32 H 6.755057 7.924992 7.037805 8.875313 7.129674 33 H 5.723046 7.621163 7.213007 11.279471 8.074444 34 H 2.433735 4.182068 3.166856 7.099151 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136989 5.004851 9.877479 6.125027 45 H 2.551098 3.918054 3.530347 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606964 9.361170 8.138780 7.053637 28 C 10.081874 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375582 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101694 10.182171 9.139722 7.877104 32 H 7.909155 8.356767 8.081530 7.312732 6.805660 33 H 9.096065 10.058667 10.111654 9.203613 8.147044 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919861 12.916820 12.744680 11.534952 10.414680 43 H 11.054080 12.214045 12.316563 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418972 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615749 6.440140 7.206153 7.217672 33 H 3.136268 3.644280 4.052978 4.054661 3.593208 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336904 9.143966 10.513552 11.160275 10.517652 38 H 10.053595 10.631718 12.017025 12.847763 12.383281 39 H 8.141670 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115938 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958865 5.405156 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948877 0.000000 35 H 2.827374 7.117697 4.776946 3.481403 0.000000 36 H 7.848139 8.728326 8.546220 5.224232 5.204019 37 H 9.140577 8.371168 9.278389 5.638622 6.814373 38 H 11.037118 9.115512 10.903085 7.026472 8.939477 39 H 9.435245 7.361170 9.473811 5.014762 8.079271 40 H 7.117525 6.436866 7.552850 2.747203 5.623712 41 H 3.368710 5.271350 4.201152 3.168953 4.519356 42 H 3.389585 7.988518 4.821681 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152645 2.686786 3.638924 2.562765 45 H 4.102392 4.592399 3.791105 2.551828 3.022911 46 H 4.247162 7.396648 6.232325 2.647492 3.061983 47 H 4.426495 8.581571 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329120 5.426664 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134064 11.538730 9.227537 44 H 6.028010 7.105940 9.058809 8.293857 6.098470 45 H 4.823542 5.523788 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540010 5.153673 48 H 6.700749 8.106607 9.918252 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550009 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899773347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2353 1317. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000174 -0.000000134 2 9 0.000000160 0.000000549 0.000000312 3 9 0.000000236 0.000000987 0.000000266 4 8 0.000000040 0.000000147 -0.000000097 5 7 -0.000000043 0.000000037 0.000000488 6 7 0.000000106 -0.000000167 0.000000712 7 7 -0.000000038 0.000000091 0.000000875 8 7 -0.000000009 -0.000000180 -0.000000266 9 7 -0.000000428 -0.000001265 -0.000000667 10 6 0.000000098 -0.000000140 0.000000569 11 6 0.000000236 0.000000300 0.000000723 12 6 0.000000198 0.000000056 0.000000280 13 6 0.000000176 0.000000296 0.000000186 14 6 0.000000098 0.000000137 -0.000000110 15 6 0.000000004 0.000000418 -0.000000313 16 6 -0.000000160 -0.000000014 -0.000000266 17 6 -0.000000111 -0.000000357 -0.000000468 18 6 -0.000000208 -0.000000485 -0.000000074 19 6 -0.000000172 -0.000001255 -0.000000447 20 6 -0.000000203 -0.000000551 -0.000000429 21 6 -0.000000276 -0.000000808 -0.000000553 22 6 -0.000000379 -0.000000966 -0.000000466 23 6 -0.000000386 -0.000000908 -0.000000507 24 6 -0.000000294 -0.000000670 -0.000000688 25 6 -0.000000218 -0.000000521 -0.000000407 26 6 0.000000185 0.000000514 0.000000157 27 6 0.000000226 0.000000586 0.000000165 28 6 0.000000224 0.000000882 0.000000188 29 6 0.000000322 0.000000996 0.000000388 30 6 0.000000277 0.000000870 0.000000418 31 6 0.000000119 0.000000699 0.000000181 32 1 0.000000047 -0.000000219 0.000000791 33 1 0.000000198 0.000000356 0.000000813 34 1 -0.000000035 -0.000000014 0.000000024 35 1 0.000000091 0.000000348 -0.000000038 36 1 -0.000000167 -0.000000585 -0.000000404 37 1 -0.000000250 -0.000000876 -0.000000373 38 1 -0.000000341 -0.000001205 -0.000000468 39 1 -0.000000199 -0.000000687 -0.000000509 40 1 -0.000000132 -0.000000360 -0.000000411 41 1 0.000000121 0.000000537 0.000000131 42 1 0.000000353 0.000001181 0.000000442 43 1 0.000000296 0.000000984 0.000000464 44 1 0.000000099 0.000000141 0.000000406 45 1 -0.000000031 -0.000000076 0.000000317 46 1 0.000000060 0.000000373 -0.000000405 47 1 0.000000043 0.000000395 -0.000000498 48 1 0.000000116 0.000000603 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000460 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 0.000000045 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 21 91 DE= 7.69D-11 DEPred=-6.08D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00326 0.00408 0.00735 Eigenvalues --- 0.00870 0.00960 0.01292 0.01481 0.01658 Eigenvalues --- 0.01805 0.01904 0.02038 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02286 0.02294 0.02403 Eigenvalues --- 0.02440 0.02501 0.03172 0.04602 0.04750 Eigenvalues --- 0.04879 0.05025 0.05453 0.05550 0.05598 Eigenvalues --- 0.05710 0.05954 0.06208 0.06692 0.07361 Eigenvalues --- 0.07424 0.08494 0.08732 0.09817 0.12702 Eigenvalues --- 0.14898 0.15338 0.15852 0.15895 0.15955 Eigenvalues --- 0.15983 0.16000 0.16004 0.16012 0.16015 Eigenvalues --- 0.16022 0.16100 0.16187 0.16981 0.18288 Eigenvalues --- 0.19091 0.19517 0.20894 0.21655 0.22115 Eigenvalues --- 0.22244 0.22870 0.23066 0.23480 0.23849 Eigenvalues --- 0.24110 0.24523 0.24808 0.24903 0.25036 Eigenvalues --- 0.25185 0.25284 0.25731 0.26293 0.26397 Eigenvalues --- 0.27309 0.28276 0.29520 0.30128 0.30778 Eigenvalues --- 0.32885 0.33504 0.34452 0.34503 0.34537 Eigenvalues --- 0.34697 0.34718 0.34773 0.34908 0.35346 Eigenvalues --- 0.35417 0.35457 0.35463 0.35498 0.35523 Eigenvalues --- 0.35689 0.35926 0.36000 0.36465 0.36915 Eigenvalues --- 0.39498 0.40877 0.41552 0.42315 0.42450 Eigenvalues --- 0.43014 0.44047 0.45465 0.45637 0.46710 Eigenvalues --- 0.46885 0.46929 0.47168 0.47644 0.47716 Eigenvalues --- 0.48082 0.48673 0.49359 0.51529 0.52396 Eigenvalues --- 0.52824 0.54287 0.54472 0.56770 0.59572 Eigenvalues --- 0.62616 0.68177 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.44949232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04787496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56697 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03480 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13499 D33 3.04759 0.00000 0.00000 0.00001 0.00001 3.04759 D34 -1.11839 0.00000 0.00000 0.00001 0.00001 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14695 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 -0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01421 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00001 -0.00001 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 -0.00000 0.00000 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0.00000 3.14089 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000024 0.000004 NO Predicted change in Energy=-1.238777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691586 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378694 9.373298 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113419 11.198617 5.093701 6 7 0 2.112957 10.926789 5.956962 7 7 0 2.706310 12.604645 4.562066 8 7 0 -0.487936 7.381306 6.489930 9 7 0 3.762712 4.214032 11.975187 10 6 0 3.041593 11.794661 5.598149 11 6 0 1.484701 12.195801 4.270875 12 6 0 -0.111032 10.433426 5.112743 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473501 7.892410 5.806008 17 6 0 -2.183344 7.278054 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979413 4.694985 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114465 6.364959 10.059893 22 6 0 0.815830 5.791436 10.910036 23 6 0 2.015226 5.285468 10.389868 24 6 0 2.268800 5.362907 9.014384 25 6 0 1.328911 5.935767 8.172655 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292595 9.728453 0.660367 29 6 0 0.325422 10.512479 0.051788 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993759 11.848202 6.108797 33 1 0 0.841400 12.589015 3.495949 34 1 0 0.910510 7.991732 5.326742 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733393 7.070424 8.955205 37 1 0 -1.028010 6.773345 10.479558 38 1 0 0.624591 5.739874 11.976442 39 1 0 3.197497 4.971850 8.612778 40 1 0 1.520075 5.989936 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447562 10.832063 -0.976952 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939808 11.085911 4.832635 45 1 0 -0.256296 10.108680 6.144615 46 1 0 -0.477076 6.499355 3.636592 47 1 0 -2.252736 6.509387 3.634591 48 1 0 -1.361419 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790533 0.000000 5 N 5.437622 3.888976 5.596776 2.839474 0.000000 6 N 5.918184 5.188615 6.204023 3.084467 1.348401 7 N 7.623473 5.338836 5.635644 4.481780 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368713 9 N 9.343694 12.686287 13.152307 9.015059 10.156674 10 C 7.200603 5.852149 6.175032 4.054934 2.080286 11 C 6.592665 4.030830 5.232579 3.793928 1.345090 12 C 4.083414 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913610 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719641 10.832598 6.077245 7.038111 22 C 6.070203 9.945186 11.629831 6.963823 7.947069 23 C 6.760149 10.211669 11.211528 6.766887 7.989241 24 C 6.292574 9.302968 9.906624 5.608487 7.124758 25 C 4.977725 7.983207 8.967967 4.470137 6.101146 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149040 30 C 6.917964 2.342494 3.607040 4.794257 4.712972 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984183 6.927340 6.825304 4.780875 3.122297 33 H 6.780864 3.426215 5.023151 4.279779 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837482 37 H 4.420318 8.730373 11.362256 6.580450 7.292201 38 H 6.767613 10.808245 12.679057 7.986217 8.798235 39 H 7.118221 9.743078 9.745508 5.795180 7.449826 40 H 4.921005 7.362163 7.956846 3.617967 5.598948 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150872 2.310001 6.141867 3.358601 2.072824 45 H 3.490233 3.837740 6.765882 2.723382 2.041691 46 H 4.206342 4.649650 5.473417 2.616816 5.170677 47 H 3.463876 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877811 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165252 11.246010 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932400 0.000000 11 C 2.201814 1.320710 5.656400 11.324945 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732346 6.921333 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027271 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230979 10.370679 6.482977 1.162281 9.083459 20 C 5.612503 7.850218 2.461056 5.390268 6.832297 21 C 6.527308 8.781603 3.730560 4.829838 7.703864 22 C 7.251712 9.502128 4.874918 3.508114 8.319187 23 C 7.175285 9.381430 5.086048 2.591316 8.147613 24 C 6.350504 8.512187 4.248106 3.509706 7.323614 25 C 5.516732 7.707627 2.867417 4.831874 6.624802 26 C 4.029900 4.367322 4.424534 11.343387 4.657589 27 C 4.405096 4.470040 5.182395 11.512818 4.780382 28 C 5.492077 5.049190 6.531706 12.827138 5.631154 29 C 6.183689 5.512566 7.205238 13.915920 6.307431 30 C 5.923174 5.425251 6.685441 13.785935 6.214355 31 C 4.914939 4.873020 5.359981 12.565627 5.439385 32 H 2.099875 2.149909 6.339086 9.630600 1.081780 33 H 3.230547 2.148194 6.152340 12.270773 3.145010 34 H 3.233823 5.008851 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880998 8.917267 3.349076 7.712241 8.181608 37 H 6.897147 9.108563 4.071662 5.633650 8.099594 38 H 8.084149 10.316569 5.833852 3.489413 9.120579 39 H 6.609908 8.655003 4.888188 3.492786 7.460766 40 H 5.103540 7.185897 2.519629 5.646647 6.187554 41 H 4.193184 4.530809 4.925960 10.705738 4.579122 42 H 7.131737 6.238967 8.278720 14.917991 7.133551 43 H 6.719488 6.099570 7.445999 14.697894 6.984749 44 H 3.257115 3.959032 4.083492 10.970527 4.115810 45 H 2.513538 4.184655 2.758889 9.213841 3.743959 46 H 5.629792 6.947302 2.986552 9.629677 6.653495 47 H 6.630695 7.912301 3.468101 10.536594 7.734313 48 H 6.079510 6.931707 4.176624 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204849 4.782259 4.812764 3.912265 4.670030 18 C 6.663249 4.379509 4.266000 3.667915 4.343604 19 C 10.363294 8.961945 8.923800 8.915194 9.256439 20 C 7.376896 5.359674 5.278813 4.930375 5.474304 21 C 8.370709 6.405211 6.525327 6.142851 6.763749 22 C 9.248877 7.484366 7.591473 7.340463 7.878836 23 C 9.245336 7.672711 7.624173 7.538420 7.927533 24 C 8.354886 6.826168 6.591805 6.594009 6.867147 25 C 7.378088 5.627205 5.336133 5.232290 5.557639 26 C 3.298290 2.514117 1.523572 2.534598 2.995493 27 C 3.712767 3.581058 2.532266 3.619931 3.662262 28 C 4.377268 4.721314 3.806759 4.767250 4.655942 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360857 4.392170 3.848246 4.420255 4.636864 31 C 3.670336 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212136 6.624356 7.623705 33 H 1.081186 2.857921 3.577800 4.862022 5.900534 34 H 4.372498 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124331 5.740303 5.872064 4.948582 5.669586 37 H 8.617684 6.560468 6.818294 6.309477 7.041302 38 H 10.089327 8.347510 8.554442 8.272133 8.857644 39 H 8.600654 7.281855 6.932496 7.069984 7.209766 40 H 6.823224 5.136274 4.616799 4.606913 4.785970 41 H 3.998290 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060034 43 H 5.011313 5.073069 4.697481 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058083 4.217810 2.780722 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232395 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755065 7.924999 7.037819 8.875348 7.129694 33 H 5.723044 7.621145 7.213003 11.279487 8.074446 34 H 2.433736 4.182067 3.166857 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772832 8.661210 13.620062 9.866841 44 H 3.380936 5.136971 5.004840 9.877476 6.125018 45 H 2.551097 3.918041 3.530340 8.123072 4.475484 46 H 2.764024 4.794098 4.184389 8.566089 5.079597 47 H 2.689798 4.480958 4.392636 9.427236 5.577713 48 H 3.434260 5.704088 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074295 9.028007 7.919019 6.708083 27 C 8.699060 9.606956 9.361171 8.138792 7.053651 28 C 10.081864 10.990137 10.720331 9.476316 8.415477 29 C 10.842397 11.850328 11.706963 10.517744 9.375594 30 C 10.324179 11.431934 11.451326 10.356736 9.125762 31 C 8.970228 10.101684 10.182171 9.139732 7.877115 32 H 7.909147 8.356765 8.081561 7.312795 6.805719 33 H 9.096038 10.058648 10.111666 9.203653 8.147082 34 H 5.108785 6.001953 5.846325 4.728042 3.535714 35 H 6.800743 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409458 42 H 11.919851 12.916811 12.744681 11.534963 10.414692 43 H 11.054067 12.214035 12.316563 11.267980 10.004395 44 H 7.091742 8.249153 8.559218 7.780422 6.544219 45 H 5.418945 6.518994 6.815083 6.093771 4.902961 46 H 6.434932 7.421303 7.300126 6.144266 4.914783 47 H 6.773298 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928240 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615725 6.440109 7.206123 7.217649 33 H 3.136289 3.644315 4.053013 4.054686 3.593219 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336882 9.143947 10.513533 11.160255 10.517630 38 H 10.053579 10.631703 12.017010 12.847748 12.383265 39 H 8.141690 8.176637 9.460166 10.594240 10.575130 40 H 5.886805 6.115964 7.455503 8.464841 8.307027 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440586 5.223461 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187379 3.925210 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479171 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999039 4.948897 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848134 8.728332 8.546196 5.224231 5.204020 37 H 9.140555 8.371133 9.278335 5.638603 6.814366 38 H 11.037101 9.115493 10.903049 7.026459 8.939472 39 H 9.435263 7.361261 9.473876 5.014781 8.079276 40 H 7.117547 6.436953 7.552917 2.747235 5.623717 41 H 3.368710 5.271326 4.201189 3.168953 4.519356 42 H 3.389584 7.988485 4.821704 6.929528 6.058659 43 H 2.135534 8.008315 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686774 3.638923 2.562761 45 H 4.102394 4.592405 3.791099 2.551828 3.022916 46 H 4.247164 7.396643 6.232344 2.647488 3.061983 47 H 4.426497 8.581570 6.823106 3.881604 2.514065 48 H 3.065150 7.872421 5.721181 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807339 10.091251 7.329143 5.426692 42 H 11.086756 12.243453 13.919488 11.570097 9.483841 43 H 9.718837 11.164155 13.134047 11.538748 9.227557 44 H 6.027991 7.105895 9.058776 8.293884 6.098502 45 H 4.823529 5.523742 7.339797 6.663898 4.587517 46 H 5.805578 6.870574 8.446513 6.371670 4.036130 47 H 5.371660 6.958679 8.857632 7.539987 5.153644 48 H 6.700755 8.106611 9.918254 8.081820 5.696862 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058948 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898626990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3291 3008. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000000128 -0.000000306 2 9 0.000000197 0.000000544 0.000000312 3 9 0.000000282 0.000000957 0.000000228 4 8 0.000000083 0.000000229 -0.000000058 5 7 0.000000231 -0.000000000 0.000000580 6 7 -0.000000089 -0.000000011 0.000000460 7 7 0.000000300 0.000000138 0.000000857 8 7 -0.000000145 -0.000000130 -0.000000266 9 7 -0.000000437 -0.000001268 -0.000000676 10 6 0.000000062 -0.000000136 0.000000772 11 6 0.000000026 0.000000112 0.000000760 12 6 0.000000006 0.000000102 0.000000341 13 6 -0.000000001 0.000000253 0.000000014 14 6 0.000000043 0.000000235 -0.000000135 15 6 0.000000084 0.000000416 -0.000000330 16 6 0.000000026 -0.000000057 -0.000000080 17 6 -0.000000186 -0.000000453 -0.000000262 18 6 -0.000000047 -0.000000334 -0.000000527 19 6 -0.000000346 -0.000001127 -0.000000565 20 6 -0.000000162 -0.000000618 -0.000000397 21 6 -0.000000241 -0.000000862 -0.000000356 22 6 -0.000000300 -0.000001042 -0.000000506 23 6 -0.000000296 -0.000000950 -0.000000583 24 6 -0.000000215 -0.000000704 -0.000000398 25 6 -0.000000207 -0.000000502 -0.000000437 26 6 0.000000137 0.000000498 0.000000211 27 6 0.000000134 0.000000644 0.000000208 28 6 0.000000253 0.000000839 0.000000317 29 6 0.000000306 0.000001005 0.000000342 30 6 0.000000240 0.000000905 0.000000386 31 6 0.000000216 0.000000611 0.000000363 32 1 0.000000062 -0.000000196 0.000000771 33 1 0.000000176 0.000000357 0.000000731 34 1 -0.000000027 -0.000000053 0.000000036 35 1 0.000000064 0.000000297 -0.000000025 36 1 -0.000000233 -0.000000569 -0.000000393 37 1 -0.000000289 -0.000000913 -0.000000381 38 1 -0.000000365 -0.000001225 -0.000000513 39 1 -0.000000237 -0.000000629 -0.000000531 40 1 -0.000000125 -0.000000321 -0.000000413 41 1 0.000000142 0.000000517 0.000000084 42 1 0.000000339 0.000001187 0.000000421 43 1 0.000000301 0.000000989 0.000000450 44 1 0.000000081 0.000000159 0.000000435 45 1 0.000000056 -0.000000138 0.000000225 46 1 0.000000014 0.000000356 -0.000000416 47 1 0.000000026 0.000000400 -0.000000485 48 1 0.000000108 0.000000616 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000038 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 21 92 DE= -2.50D-11 DEPred=-1.24D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00329 0.00408 0.00724 Eigenvalues --- 0.00871 0.00953 0.01286 0.01491 0.01660 Eigenvalues --- 0.01805 0.01904 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02271 0.02289 0.02293 0.02399 Eigenvalues --- 0.02441 0.02501 0.03171 0.04593 0.04757 Eigenvalues --- 0.04868 0.05031 0.05446 0.05540 0.05597 Eigenvalues --- 0.05784 0.05910 0.06173 0.06691 0.07364 Eigenvalues --- 0.07396 0.08500 0.08729 0.09815 0.12707 Eigenvalues --- 0.14887 0.15351 0.15802 0.15897 0.15956 Eigenvalues --- 0.15984 0.16001 0.16004 0.16011 0.16014 Eigenvalues --- 0.16022 0.16097 0.16185 0.16997 0.18190 Eigenvalues --- 0.19138 0.19507 0.20976 0.21586 0.22115 Eigenvalues --- 0.22184 0.22861 0.23074 0.23483 0.23855 Eigenvalues --- 0.24119 0.24509 0.24811 0.24904 0.25036 Eigenvalues --- 0.25190 0.25292 0.25733 0.26295 0.26414 Eigenvalues --- 0.27329 0.28285 0.29520 0.30113 0.30789 Eigenvalues --- 0.32863 0.33471 0.34453 0.34498 0.34541 Eigenvalues --- 0.34695 0.34721 0.34798 0.34915 0.35346 Eigenvalues --- 0.35417 0.35458 0.35463 0.35499 0.35523 Eigenvalues --- 0.35690 0.35925 0.35998 0.36481 0.36844 Eigenvalues --- 0.39488 0.40864 0.41522 0.42268 0.42434 Eigenvalues --- 0.43032 0.43970 0.45479 0.45659 0.46699 Eigenvalues --- 0.46875 0.46929 0.47096 0.47644 0.47728 Eigenvalues --- 0.48081 0.48656 0.49444 0.51486 0.52374 Eigenvalues --- 0.52929 0.54275 0.54558 0.56770 0.59572 Eigenvalues --- 0.62629 0.68144 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.98265581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04604772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 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0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000024 0.000004 NO Predicted change in Energy=-1.260112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041599 11.794649 5.598165 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362950 9.014390 25 6 0 1.328929 5.935807 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108826 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028041 6.773279 10.479551 38 1 0 0.624563 5.739814 11.976433 39 1 0 3.197532 4.971924 8.612786 40 1 0 1.520107 5.990003 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888981 5.596781 2.839467 0.000000 6 N 5.918184 5.188620 6.204051 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608475 7.124725 25 C 4.977727 7.983198 8.967954 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927350 6.825341 4.780877 3.122297 33 H 6.780887 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795159 7.449773 40 H 4.921008 7.362144 7.956821 3.617936 5.598888 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390269 6.832282 21 C 6.527323 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502139 4.874921 3.508114 8.319194 23 C 7.175270 9.381407 5.086049 2.591316 8.147589 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831875 6.624749 26 C 4.029915 4.367324 4.424533 11.343388 4.657602 27 C 4.405118 4.470039 5.182393 11.512817 4.780400 28 C 5.492101 5.049193 6.531704 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339071 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880995 8.917277 3.349076 7.712243 8.181607 37 H 6.897185 9.108610 4.071668 5.633649 8.099634 38 H 8.084174 10.316599 5.833856 3.489412 9.120603 39 H 6.609847 8.654921 4.888185 3.492787 7.460686 40 H 5.103470 7.185814 2.519623 5.646647 6.187472 41 H 4.193209 4.530802 4.925958 10.705737 4.579139 42 H 7.131760 6.238979 8.278719 14.917991 7.133576 43 H 6.719501 6.099586 7.446000 14.697895 6.984768 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782271 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915196 9.256444 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763746 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927538 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627187 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617734 6.560510 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857640 39 H 8.600587 7.281825 6.932478 7.069981 7.209779 40 H 6.823153 5.136235 4.616773 4.606909 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924992 7.037805 8.875314 7.129674 33 H 5.723046 7.621164 7.213007 11.279472 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136989 5.004851 9.877480 6.125027 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919009 6.708072 27 C 8.699071 9.606965 9.361170 8.138780 7.053638 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850338 11.706963 10.517733 9.375583 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081530 7.312733 6.805660 33 H 9.096065 10.058668 10.111655 9.203613 8.147044 34 H 5.108796 6.001962 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393279 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780410 6.544206 45 H 5.418972 6.519016 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136268 3.644280 4.052977 4.054661 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143966 10.513553 11.160275 10.517652 38 H 10.053596 10.631718 12.017025 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594220 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728325 8.546220 5.224233 5.204019 37 H 9.140577 8.371168 9.278390 5.638622 6.814373 38 H 11.037118 9.115512 10.903086 7.026473 8.939477 39 H 9.435245 7.361172 9.473812 5.014763 8.079271 40 H 7.117526 6.436867 7.552851 2.747204 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988519 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105458 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232325 2.647493 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091266 7.329121 5.426664 42 H 11.086757 12.243473 13.919503 11.570078 9.483820 43 H 9.718841 11.164178 13.134064 11.538731 9.227538 44 H 6.028009 7.105941 9.058809 8.293858 6.098471 45 H 4.823542 5.523788 7.339830 6.663869 4.587478 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857621 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899532117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3097 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2250 199. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000181 -0.000000114 2 9 0.000000168 0.000000548 0.000000302 3 9 0.000000228 0.000000992 0.000000263 4 8 0.000000039 0.000000158 -0.000000161 5 7 -0.000000056 0.000000041 0.000000481 6 7 0.000000116 -0.000000118 0.000000753 7 7 -0.000000094 0.000000145 0.000000802 8 7 -0.000000053 -0.000000147 -0.000000293 9 7 -0.000000409 -0.000001276 -0.000000650 10 6 0.000000085 -0.000000254 0.000000602 11 6 0.000000243 0.000000284 0.000000745 12 6 0.000000254 0.000000039 0.000000261 13 6 0.000000214 0.000000344 0.000000205 14 6 0.000000108 0.000000086 -0.000000102 15 6 0.000000001 0.000000422 -0.000000300 16 6 -0.000000157 -0.000000033 -0.000000262 17 6 -0.000000116 -0.000000339 -0.000000484 18 6 -0.000000186 -0.000000512 -0.000000042 19 6 -0.000000323 -0.000001163 -0.000000592 20 6 -0.000000208 -0.000000538 -0.000000451 21 6 -0.000000264 -0.000000820 -0.000000530 22 6 -0.000000255 -0.000001019 -0.000000513 23 6 -0.000000344 -0.000000934 -0.000000437 24 6 -0.000000336 -0.000000664 -0.000000593 25 6 -0.000000171 -0.000000546 -0.000000387 26 6 0.000000210 0.000000506 0.000000136 27 6 0.000000227 0.000000574 0.000000177 28 6 0.000000220 0.000000879 0.000000173 29 6 0.000000341 0.000000997 0.000000377 30 6 0.000000262 0.000000870 0.000000446 31 6 0.000000086 0.000000717 0.000000153 32 1 0.000000056 -0.000000205 0.000000791 33 1 0.000000215 0.000000357 0.000000821 34 1 -0.000000045 -0.000000039 0.000000090 35 1 0.000000102 0.000000360 -0.000000039 36 1 -0.000000173 -0.000000600 -0.000000388 37 1 -0.000000269 -0.000000875 -0.000000375 38 1 -0.000000356 -0.000001207 -0.000000496 39 1 -0.000000218 -0.000000664 -0.000000506 40 1 -0.000000132 -0.000000350 -0.000000419 41 1 0.000000111 0.000000544 0.000000136 42 1 0.000000357 0.000001179 0.000000443 43 1 0.000000296 0.000000984 0.000000462 44 1 0.000000103 0.000000141 0.000000406 45 1 -0.000000041 -0.000000060 0.000000321 46 1 0.000000061 0.000000385 -0.000000408 47 1 0.000000041 0.000000388 -0.000000503 48 1 0.000000118 0.000000603 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 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 21 93 DE= 1.00D-11 DEPred=-1.26D-11 R=-7.94D-01 Trust test=-7.94D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00321 0.00403 0.00729 Eigenvalues --- 0.00869 0.00957 0.01290 0.01484 0.01659 Eigenvalues --- 0.01805 0.01904 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02172 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02288 0.02294 0.02402 Eigenvalues --- 0.02440 0.02501 0.03173 0.04602 0.04752 Eigenvalues --- 0.04874 0.05026 0.05455 0.05549 0.05599 Eigenvalues --- 0.05738 0.05943 0.06198 0.06691 0.07385 Eigenvalues --- 0.07418 0.08493 0.08741 0.09822 0.12706 Eigenvalues --- 0.14915 0.15342 0.15853 0.15895 0.15956 Eigenvalues --- 0.15983 0.16000 0.16004 0.16011 0.16015 Eigenvalues --- 0.16022 0.16099 0.16192 0.16986 0.18265 Eigenvalues --- 0.19112 0.19518 0.20951 0.21647 0.22117 Eigenvalues --- 0.22234 0.22876 0.23068 0.23480 0.23850 Eigenvalues --- 0.24114 0.24515 0.24810 0.24905 0.25036 Eigenvalues --- 0.25188 0.25285 0.25733 0.26292 0.26403 Eigenvalues --- 0.27315 0.28284 0.29521 0.30140 0.30782 Eigenvalues --- 0.32893 0.33483 0.34453 0.34501 0.34538 Eigenvalues --- 0.34695 0.34719 0.34777 0.34916 0.35348 Eigenvalues --- 0.35417 0.35458 0.35464 0.35499 0.35523 Eigenvalues --- 0.35689 0.35926 0.36001 0.36473 0.36922 Eigenvalues --- 0.39509 0.40803 0.41556 0.42322 0.42447 Eigenvalues --- 0.43025 0.44030 0.45481 0.45691 0.46721 Eigenvalues --- 0.46884 0.46929 0.47177 0.47647 0.47729 Eigenvalues --- 0.48081 0.48669 0.49405 0.51532 0.52429 Eigenvalues --- 0.52847 0.54292 0.54517 0.56788 0.59592 Eigenvalues --- 0.62658 0.68192 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.58306144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06192527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.192228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378691 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762714 4.214035 11.975186 10 6 0 3.041595 11.794658 5.598152 11 6 0 1.484708 12.195796 4.270872 12 6 0 -0.111031 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362919 9.014385 25 6 0 1.328916 5.935778 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848199 6.108804 33 1 0 0.841411 12.589007 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139193 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028019 6.773327 10.479556 38 1 0 0.624583 5.739857 11.976439 39 1 0 3.197506 4.971871 8.612780 40 1 0 1.520084 5.989955 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447560 10.832060 -0.976954 43 1 0 -1.582526 11.482808 0.372539 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256296 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252738 6.509390 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204030 3.084469 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368711 9 N 9.343694 12.686287 13.152306 9.015059 10.156671 10 C 7.200604 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030832 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713130 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913612 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156945 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719645 10.832601 6.077248 7.038118 22 C 6.070203 9.945189 11.629833 6.963825 7.947074 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906620 5.608483 7.124748 25 C 4.977725 7.983204 8.967963 4.470133 6.101137 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656088 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927342 6.825313 4.780875 3.122297 33 H 6.780870 3.426218 5.023141 4.279772 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221735 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837485 37 H 4.420317 8.730380 11.362261 6.580455 7.292214 38 H 6.767612 10.808250 12.679060 7.986221 8.798244 39 H 7.118222 9.743073 9.745501 5.795174 7.449811 40 H 4.921006 7.362157 7.956839 3.617957 5.598932 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473415 2.616816 5.170676 47 H 3.463873 4.388757 6.571203 3.937271 5.953896 48 H 4.608625 3.471175 4.877810 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165248 11.246002 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932392 0.000000 11 C 2.201814 1.320710 5.656397 11.324940 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405668 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230975 10.370672 6.482977 1.162281 9.083453 20 C 5.612501 7.850216 2.461056 5.390268 6.832294 21 C 6.527313 8.781609 3.730561 4.829838 7.703869 22 C 7.251716 9.502132 4.874919 3.508114 8.319189 23 C 7.175281 9.381424 5.086048 2.591316 8.147607 24 C 6.350493 8.512172 4.248105 3.509706 7.323600 25 C 5.516720 7.707613 2.867417 4.831874 6.624788 26 C 4.029905 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182395 11.512817 4.780386 28 C 5.492084 5.049190 6.531706 12.827136 5.631159 29 C 6.183694 5.512568 7.205238 13.915919 6.307437 30 C 5.923178 5.425254 6.685441 13.785934 6.214360 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630591 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008847 1.918665 8.161366 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917270 3.349076 7.712241 8.181608 37 H 6.897159 9.108576 4.071664 5.633649 8.099606 38 H 8.084156 10.316578 5.833853 3.489413 9.120587 39 H 6.609891 8.654981 4.888187 3.492786 7.460745 40 H 5.103521 7.185874 2.519627 5.646646 6.187532 41 H 4.193191 4.530807 4.925960 10.705737 4.579126 42 H 7.131743 6.238969 8.278720 14.917990 7.133557 43 H 6.719492 6.099574 7.445999 14.697894 6.984754 44 H 3.257115 3.959033 4.083493 10.970528 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363289 8.961945 8.923799 8.915194 9.256439 20 C 7.376894 5.359675 5.278813 4.930375 5.474304 21 C 8.370716 6.405218 6.525330 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354875 6.826163 6.591802 6.594008 6.867149 25 C 7.378076 5.627199 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712763 3.581058 2.532266 3.619931 3.662261 28 C 4.377265 4.721315 3.806759 4.767249 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124335 5.740307 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089337 8.347519 8.554447 8.272134 8.857642 39 H 8.600636 7.281847 6.932490 7.069983 7.209769 40 H 6.823204 5.136263 4.616791 4.606912 4.785974 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172839 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924998 7.037816 8.875339 7.129690 33 H 5.723045 7.621149 7.213004 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380939 5.136976 5.004843 9.877477 6.125021 45 H 2.551097 3.918044 3.530342 8.123073 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138788 7.053646 28 C 10.081867 10.990139 10.720330 9.476312 8.415473 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451326 10.356733 9.125759 31 C 8.970231 10.101687 10.182171 9.139729 7.877112 32 H 7.909151 8.356767 8.081554 7.312778 6.805703 33 H 9.096045 10.058654 10.111663 9.203642 8.147072 34 H 5.108788 6.001955 5.846324 4.728038 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928616 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667686 7.393287 6.409453 42 H 11.919854 12.916814 12.744680 11.534960 10.414688 43 H 11.054071 12.214038 12.316563 11.267977 10.004392 44 H 7.091750 8.249159 8.559219 7.780418 6.544215 45 H 5.418953 6.519000 6.815084 6.093767 4.902956 46 H 6.434930 7.421302 7.300127 6.144268 4.914785 47 H 6.773295 7.928657 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615731 6.440117 7.206131 7.217655 33 H 3.136284 3.644306 4.053004 4.054679 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595731 10.023719 9.207847 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053584 10.631707 12.017014 12.847752 12.383269 39 H 8.141684 8.176630 9.460160 10.594234 10.575124 40 H 5.886798 6.115956 7.455496 8.464834 8.307020 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223459 47 H 4.004872 4.723967 5.637176 5.958867 5.405159 48 H 2.663114 3.187378 3.925209 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728331 8.546203 5.224231 5.204020 37 H 9.140561 8.371144 9.278350 5.638608 6.814368 38 H 11.037106 9.115500 10.903060 7.026462 8.939473 39 H 9.435258 7.361237 9.473858 5.014775 8.079274 40 H 7.117541 6.436930 7.552899 2.747226 5.623715 41 H 3.368710 5.271332 4.201179 3.168953 4.519356 42 H 3.389584 7.988493 4.821698 6.929528 6.058659 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801736 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551828 3.022915 46 H 4.247163 7.396644 6.232338 2.647489 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065148 7.872423 5.721176 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807344 10.091255 7.329136 5.426684 42 H 11.086756 12.243458 13.919492 11.570091 9.483835 43 H 9.718838 11.164161 13.134052 11.538743 9.227551 44 H 6.027996 7.105908 9.058785 8.293876 6.098493 45 H 4.823532 5.523755 7.339807 6.663890 4.587506 46 H 5.805576 6.870572 8.446511 6.371674 4.036135 47 H 5.371657 6.958673 8.857628 7.539992 5.153651 48 H 6.700753 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899003887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000146 -0.000000299 2 9 0.000000190 0.000000547 0.000000315 3 9 0.000000278 0.000000956 0.000000239 4 8 0.000000062 0.000000189 0.000000012 5 7 0.000000136 0.000000053 0.000000508 6 7 0.000000012 -0.000000079 0.000000503 7 7 0.000000203 0.000000098 0.000000827 8 7 -0.000000096 -0.000000145 -0.000000265 9 7 -0.000000385 -0.000001296 -0.000000629 10 6 0.000000060 -0.000000095 0.000000793 11 6 0.000000126 0.000000159 0.000000748 12 6 -0.000000013 0.000000067 0.000000349 13 6 0.000000023 0.000000234 0.000000066 14 6 0.000000031 0.000000274 -0.000000117 15 6 0.000000081 0.000000409 -0.000000340 16 6 0.000000007 -0.000000024 -0.000000147 17 6 -0.000000181 -0.000000441 -0.000000292 18 6 -0.000000118 -0.000000353 -0.000000442 19 6 -0.000000523 -0.000001026 -0.000000730 20 6 -0.000000181 -0.000000606 -0.000000400 21 6 -0.000000243 -0.000000872 -0.000000315 22 6 -0.000000207 -0.000001086 -0.000000527 23 6 -0.000000232 -0.000000986 -0.000000508 24 6 -0.000000219 -0.000000713 -0.000000312 25 6 -0.000000141 -0.000000532 -0.000000438 26 6 0.000000131 0.000000508 0.000000217 27 6 0.000000158 0.000000634 0.000000190 28 6 0.000000254 0.000000850 0.000000299 29 6 0.000000284 0.000001001 0.000000355 30 6 0.000000262 0.000000896 0.000000372 31 6 0.000000211 0.000000635 0.000000349 32 1 0.000000055 -0.000000200 0.000000774 33 1 0.000000183 0.000000340 0.000000747 34 1 -0.000000006 -0.000000002 -0.000000060 35 1 0.000000061 0.000000293 -0.000000028 36 1 -0.000000212 -0.000000567 -0.000000402 37 1 -0.000000295 -0.000000910 -0.000000391 38 1 -0.000000382 -0.000001220 -0.000000535 39 1 -0.000000252 -0.000000612 -0.000000538 40 1 -0.000000133 -0.000000306 -0.000000425 41 1 0.000000147 0.000000514 0.000000090 42 1 0.000000340 0.000001185 0.000000426 43 1 0.000000304 0.000000987 0.000000458 44 1 0.000000084 0.000000159 0.000000421 45 1 0.000000038 -0.000000132 0.000000244 46 1 0.000000020 0.000000351 -0.000000412 47 1 0.000000025 0.000000401 -0.000000482 48 1 0.000000107 0.000000611 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000457 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 0.000000041 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 21 94 DE= 9.09D-13 DEPred=-7.19D-12 R=-1.26D-01 Trust test=-1.26D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00312 0.00328 0.00401 0.00714 Eigenvalues --- 0.00867 0.00950 0.01288 0.01498 0.01664 Eigenvalues --- 0.01805 0.01903 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02263 0.02270 0.02288 0.02297 0.02393 Eigenvalues --- 0.02442 0.02502 0.03170 0.04598 0.04761 Eigenvalues --- 0.04850 0.05033 0.05439 0.05537 0.05599 Eigenvalues --- 0.05802 0.05895 0.06166 0.06692 0.07360 Eigenvalues --- 0.07427 0.08497 0.08751 0.09823 0.12714 Eigenvalues --- 0.14899 0.15350 0.15808 0.15896 0.15956 Eigenvalues --- 0.15984 0.16001 0.16004 0.16010 0.16015 Eigenvalues --- 0.16023 0.16097 0.16187 0.17000 0.18147 Eigenvalues --- 0.19166 0.19531 0.21082 0.21566 0.22112 Eigenvalues --- 0.22186 0.22870 0.23080 0.23487 0.23859 Eigenvalues --- 0.24121 0.24522 0.24816 0.24904 0.25037 Eigenvalues --- 0.25198 0.25291 0.25737 0.26295 0.26406 Eigenvalues --- 0.27350 0.28277 0.29524 0.30143 0.30781 Eigenvalues --- 0.32893 0.33463 0.34453 0.34497 0.34540 Eigenvalues --- 0.34695 0.34720 0.34788 0.34921 0.35348 Eigenvalues --- 0.35417 0.35455 0.35462 0.35500 0.35524 Eigenvalues --- 0.35690 0.35926 0.35999 0.36474 0.36888 Eigenvalues --- 0.39501 0.40731 0.41571 0.42186 0.42436 Eigenvalues --- 0.43041 0.43938 0.45492 0.45793 0.46733 Eigenvalues --- 0.46872 0.46930 0.47120 0.47650 0.47728 Eigenvalues --- 0.48080 0.48659 0.49440 0.51510 0.52482 Eigenvalues --- 0.52911 0.54296 0.54569 0.56779 0.59607 Eigenvalues --- 0.62659 0.68196 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.99021211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05512830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89596 A21 1.91797 -0.00000 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0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.710312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691586 2 9 0 -2.003624 10.810998 2.800691 3 9 0 2.378675 9.373273 -0.043546 4 8 0 1.081966 8.428592 4.470358 5 7 0 1.113432 11.198613 5.093698 6 7 0 2.112951 10.926795 5.956982 7 7 0 2.706347 12.604612 4.562059 8 7 0 -0.487936 7.381319 6.489935 9 7 0 3.762719 4.214045 11.975189 10 6 0 3.041603 11.794649 5.598168 11 6 0 1.484739 12.195774 4.270856 12 6 0 -0.111028 10.433435 5.112739 13 6 0 -0.055896 9.193769 4.179899 14 6 0 -1.351455 8.339809 4.376194 15 6 0 -1.360913 7.115046 3.454439 16 6 0 -1.473502 7.892420 5.806013 17 6 0 -2.183347 7.278044 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694996 11.263835 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114490 6.364906 10.059887 22 6 0 0.815807 5.791386 10.910029 23 6 0 2.015231 5.285476 10.389870 24 6 0 2.268830 5.362969 9.014394 25 6 0 1.328938 5.935826 8.172664 26 6 0 0.064168 9.648492 2.730732 27 6 0 1.180762 9.295837 1.972495 28 6 0 1.292581 9.728439 0.660360 29 6 0 0.325410 10.512469 0.051782 30 6 0 -0.793240 10.871531 0.796049 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993760 11.848192 6.108832 33 1 0 0.841457 12.588976 3.495908 34 1 0 0.910507 7.991739 5.326742 35 1 0 -2.211842 8.971965 4.139200 36 1 0 -2.733400 7.070408 8.955200 37 1 0 -1.028058 6.773245 10.479549 38 1 0 0.624547 5.739781 11.976430 39 1 0 3.197548 4.971958 8.612792 40 1 0 1.520122 5.990036 7.106798 41 1 0 1.956570 8.684914 2.416841 42 1 0 0.447547 10.832048 -0.976960 43 1 0 -1.582529 11.482811 0.372538 44 1 0 -0.939798 11.085927 4.832629 45 1 0 -0.256294 10.108691 6.144611 46 1 0 -0.477093 6.499361 3.636594 47 1 0 -2.252752 6.509403 3.634599 48 1 0 -1.361435 7.422669 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709632 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437637 3.888980 5.596783 2.839466 0.000000 6 N 5.918187 5.188620 6.204061 3.084477 1.348401 7 N 7.623490 5.338848 5.635647 4.481760 2.190172 8 N 2.553851 5.260278 7.407544 2.764067 4.368706 9 N 9.343695 12.686288 13.152308 9.015061 10.156665 10 C 7.200609 5.852159 6.175068 4.054932 2.080287 11 C 6.592688 4.030839 5.232561 3.793902 1.345090 12 C 4.083431 3.011651 5.823215 2.419770 1.444009 13 C 4.031020 2.882930 4.878200 1.401640 2.494345 14 C 2.844876 3.002384 5.875033 2.436860 3.842296 15 C 3.713119 3.807956 5.596428 2.953837 5.048275 16 C 1.735385 4.222688 7.158878 2.932895 4.257997 17 C 1.713459 6.328855 9.522843 4.978927 5.913624 18 C 2.540977 6.344316 8.776014 4.075629 5.330353 19 C 8.184338 11.569831 12.251695 7.980688 9.156939 20 C 3.980199 7.628680 9.475720 4.753259 6.040097 21 C 4.696307 8.719662 10.832613 6.077265 7.038150 22 C 6.070202 9.945203 11.629844 6.963840 7.947100 23 C 6.760150 10.211671 11.211527 6.766889 7.989235 24 C 6.292577 9.302956 9.906607 5.608471 7.124713 25 C 4.977728 7.983193 8.967949 4.470118 6.101099 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417997 3.622421 2.346361 2.645977 3.656091 28 C 7.587220 4.076508 1.342097 4.031135 4.674184 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683142 3.682951 32 H 7.984184 6.927351 6.825355 4.780879 3.122298 33 H 6.780895 3.426225 5.023098 4.279742 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221728 35 H 2.841471 2.284076 6.223283 3.354712 4.114180 36 H 2.448494 7.238962 10.602543 6.042805 6.837499 37 H 4.420316 8.730409 11.362284 6.580483 7.292274 38 H 6.767611 10.808271 12.679079 7.986242 8.798288 39 H 7.118225 9.743054 9.745477 5.795150 7.449752 40 H 4.921010 7.362134 7.956810 3.617921 5.598861 41 H 6.556370 4.511176 2.589501 2.246678 3.767643 42 H 8.865998 4.503258 2.593943 5.987684 6.118060 43 H 7.358197 2.554326 4.507151 5.763672 5.444109 44 H 4.150898 2.309997 6.141867 3.358601 2.072826 45 H 3.490250 3.837734 6.765884 2.723381 2.041690 46 H 4.206329 4.649650 5.473409 2.616822 5.170677 47 H 3.463856 4.388757 6.571196 3.937274 5.953894 48 H 4.608616 3.471175 4.877803 3.353232 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165236 11.245978 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932370 0.000000 11 C 2.201813 1.320710 5.656389 11.324926 2.084822 12 C 2.429451 3.599286 3.369591 10.038922 3.468087 13 C 3.296255 4.405664 2.967811 10.007298 4.286089 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732354 6.921327 3.169736 10.357151 6.773212 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012183 8.027283 2.305312 7.756420 7.328325 18 C 5.224955 7.352868 1.377458 6.859068 6.529215 19 C 8.230964 10.370650 6.482977 1.162281 9.083431 20 C 5.612494 7.850208 2.461056 5.390268 6.832283 21 C 6.527339 8.781638 3.730565 4.829838 7.703894 22 C 7.251737 9.502154 4.874922 3.508114 8.319208 23 C 7.175271 9.381406 5.086049 2.591316 8.147588 24 C 6.350450 8.512115 4.248104 3.509707 7.323543 25 C 5.516674 7.707557 2.867414 4.831874 6.624732 26 C 4.029920 4.367323 4.424533 11.343389 4.657606 27 C 4.405126 4.470039 5.182393 11.512819 4.780407 28 C 5.492110 5.049194 6.531704 12.827138 5.631185 29 C 6.183717 5.512579 7.205237 13.915921 6.307462 30 C 5.923194 5.425266 6.685441 13.785936 6.214379 31 C 4.914954 4.873030 5.359981 12.565629 5.439403 32 H 2.099875 2.149909 6.339069 9.630562 1.081780 33 H 3.230546 2.148194 6.152330 12.270755 3.145011 34 H 3.233825 5.008830 1.918664 8.161368 4.367765 35 H 5.082276 6.128908 3.320838 10.942391 6.139610 36 H 6.880999 8.917284 3.349076 7.712244 8.181612 37 H 6.897211 9.108639 4.071671 5.633648 8.099662 38 H 8.084195 10.316623 5.833858 3.489412 9.120626 39 H 6.609823 8.654891 4.888183 3.492787 7.460657 40 H 5.103441 7.185780 2.519620 5.646646 6.187439 41 H 4.193219 4.530801 4.925958 10.705739 4.579147 42 H 7.131767 6.238982 8.278719 14.917992 7.133585 43 H 6.719505 6.099589 7.446000 14.697896 6.984772 44 H 3.257111 3.959039 4.083498 10.970532 4.115810 45 H 2.513527 4.184655 2.758889 9.213846 3.743952 46 H 5.629805 6.947292 2.986557 9.629685 6.653501 47 H 6.630700 7.912296 3.468106 10.536603 7.734315 48 H 6.079522 6.931703 4.176628 11.319183 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375479 1.552418 0.000000 14 C 4.787855 2.542524 1.564050 0.000000 15 C 5.880312 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965422 2.519398 1.503142 2.479291 17 C 7.204868 4.782276 4.812770 3.912264 4.670021 18 C 6.663252 4.379519 4.266003 3.667915 4.343602 19 C 10.363276 8.961949 8.923802 8.915196 9.256445 20 C 7.376893 5.359683 5.278817 4.930376 5.474306 21 C 8.370749 6.405250 6.525348 6.142857 6.763743 22 C 9.248907 7.484399 7.591491 7.340469 7.878833 23 C 9.245322 7.672716 7.624176 7.538423 7.927538 24 C 8.354829 6.826145 6.591792 6.594007 6.867161 25 C 7.378031 5.627179 5.336117 5.232287 5.557653 26 C 3.298279 2.514117 1.523572 2.534597 2.995490 27 C 3.712749 3.581059 2.532266 3.619928 3.662256 28 C 4.377254 4.721316 3.806759 4.767247 4.655936 29 C 4.688085 5.080355 4.350369 5.121803 5.095512 30 C 4.360859 4.392169 3.848246 4.420255 4.636860 31 C 3.670337 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212145 6.624357 7.623713 33 H 1.081186 2.857923 3.577780 4.862014 5.900514 34 H 4.372476 2.655412 1.921994 2.478137 3.071393 35 H 4.906627 2.738082 2.167708 1.093643 2.154328 36 H 8.124356 5.740322 5.872070 4.948581 5.669575 37 H 8.617763 6.560532 6.818331 6.309489 7.041291 38 H 10.089383 8.347558 8.554469 8.272141 8.857637 39 H 8.600561 7.281812 6.932469 7.069979 7.209784 40 H 6.823123 5.136216 4.616761 4.606906 4.785994 41 H 3.998267 3.821015 2.723476 3.860206 3.814025 42 H 5.520424 6.128241 5.434207 6.172838 6.060028 43 H 5.011320 5.073067 4.697480 5.095205 5.350197 44 H 2.725019 1.091360 2.188058 2.814064 4.224292 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058069 4.217814 2.780724 2.167664 1.092422 47 H 6.834360 4.708494 3.511318 2.170873 1.092995 48 H 5.861858 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468903 4.227989 0.000000 21 C 4.719710 3.026442 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288325 6.759538 27 C 4.869349 7.232395 6.549338 10.522922 7.366382 28 C 6.123719 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983549 8.547985 12.907241 9.543145 30 C 5.868355 8.212475 7.959490 12.726235 9.090409 31 C 4.526732 6.850625 6.606920 11.485194 7.761884 32 H 6.755057 7.924994 7.037805 8.875311 7.129674 33 H 5.723046 7.621172 7.213010 11.279471 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672973 3.406881 39 H 6.182702 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270820 9.758840 6.901163 42 H 7.638100 10.050519 9.624704 13.925187 10.613750 43 H 6.513482 8.772837 8.661213 13.620064 9.866845 44 H 3.380947 5.136996 5.004856 9.877482 6.125031 45 H 2.551099 3.918061 3.530352 8.123077 4.475495 46 H 2.764023 4.794087 4.184387 8.566096 5.079599 47 H 2.689796 4.480944 4.392633 9.427244 5.577714 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033080 9.074311 9.028009 7.919005 6.708067 27 C 8.699078 9.606971 9.361171 8.138776 7.053633 28 C 10.081881 10.990151 10.720331 9.476300 8.415459 29 C 10.842415 11.850344 11.706964 10.517729 9.375578 30 C 10.324198 11.431951 11.451328 10.356723 9.125748 31 C 8.970248 10.101701 10.182173 9.139719 7.877100 32 H 7.909171 8.356781 8.081529 7.312714 6.805642 33 H 9.096082 10.058682 10.111655 9.203600 8.147030 34 H 5.108804 6.001968 5.846327 4.728028 3.535695 35 H 6.800749 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873400 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251538 9.044782 8.667687 7.393275 6.409439 42 H 11.919868 12.916827 12.744682 11.534949 10.414676 43 H 11.054087 12.214052 12.316565 11.267968 10.004382 44 H 7.091784 8.249188 8.559226 7.780404 6.544199 45 H 5.418988 6.519029 6.815090 6.093749 4.902935 46 H 6.434925 7.421299 7.300132 6.144282 4.914800 47 H 6.773284 7.928650 8.083771 7.120478 5.809607 48 H 7.826722 8.928720 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629559 5.615760 6.440153 7.206164 7.217680 33 H 3.136259 3.644267 4.052964 4.054650 3.593201 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294992 8.308512 9.595730 10.023720 9.207850 37 H 8.336916 9.143977 10.513563 11.160286 10.517664 38 H 10.053605 10.631727 12.017034 12.847772 12.383291 39 H 8.141662 8.176607 9.460137 10.594212 10.575103 40 H 5.886769 6.115926 7.455467 8.464808 8.306996 41 H 2.146671 1.082843 2.148267 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459631 4.486916 5.711447 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663111 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479192 0.000000 33 H 3.097819 4.160907 0.000000 34 H 4.431993 4.999034 4.948869 0.000000 35 H 2.827375 7.117698 4.776947 3.481403 0.000000 36 H 7.848140 8.728328 8.546231 5.224234 5.204018 37 H 9.140589 8.371195 9.278419 5.638633 6.814378 38 H 11.037127 9.115536 10.903109 7.026482 8.939480 39 H 9.435237 7.361139 9.473787 5.014754 8.079269 40 H 7.117516 6.436832 7.552822 2.747189 5.623709 41 H 3.368710 5.271363 4.201139 3.168952 4.519356 42 H 3.389585 7.988531 4.821671 6.929527 6.058659 43 H 2.135534 8.008344 4.105454 6.553392 4.570352 44 H 2.801734 5.152644 2.686792 3.638925 2.562766 45 H 4.102390 4.592396 3.791108 2.551827 3.022911 46 H 4.247163 7.396654 6.232317 2.647494 3.061983 47 H 4.426494 8.581574 6.823091 3.881608 2.514062 48 H 3.065146 7.872435 5.721156 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306542 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807368 10.091275 7.329111 5.426651 42 H 11.086757 12.243484 13.919513 11.570069 9.483810 43 H 9.718842 11.164189 13.134074 11.538723 9.227528 44 H 6.028017 7.105963 9.058827 8.293846 6.098455 45 H 4.823550 5.523813 7.339848 6.663856 4.587459 46 H 5.805566 6.870561 8.446504 6.371695 4.036161 47 H 5.371643 6.958651 8.857613 7.540021 5.153687 48 H 6.700745 8.106604 9.918250 8.081836 5.696880 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396251 6.058946 4.762477 4.400701 47 H 4.892257 6.873380 5.985401 4.909551 4.820880 48 H 3.550006 5.132240 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898653797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3460 3385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 1503. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000000223 0.000000029 2 9 0.000000133 0.000000559 0.000000299 3 9 0.000000206 0.000001011 0.000000270 4 8 0.000000058 0.000000162 -0.000000304 5 7 -0.000000219 -0.000000154 0.000000567 6 7 0.000000139 -0.000000008 0.000000859 7 7 -0.000000023 0.000000114 0.000000947 8 7 -0.000000005 -0.000000099 -0.000000438 9 7 -0.000000466 -0.000001237 -0.000000697 10 6 0.000000079 -0.000000269 0.000000374 11 6 0.000000295 0.000000354 0.000000779 12 6 0.000000421 0.000000035 0.000000210 13 6 0.000000244 0.000000426 0.000000228 14 6 0.000000163 -0.000000011 -0.000000110 15 6 -0.000000048 0.000000433 -0.000000272 16 6 -0.000000197 -0.000000092 -0.000000245 17 6 -0.000000191 -0.000000275 -0.000000576 18 6 -0.000000273 -0.000000557 0.000000116 19 6 -0.000000173 -0.000001261 -0.000000482 20 6 -0.000000202 -0.000000519 -0.000000441 21 6 -0.000000305 -0.000000806 -0.000000573 22 6 -0.000000296 -0.000000988 -0.000000535 23 6 -0.000000372 -0.000000927 -0.000000369 24 6 -0.000000374 -0.000000638 -0.000000700 25 6 -0.000000152 -0.000000539 -0.000000425 26 6 0.000000259 0.000000498 0.000000092 27 6 0.000000240 0.000000554 0.000000174 28 6 0.000000184 0.000000895 0.000000125 29 6 0.000000390 0.000000989 0.000000393 30 6 0.000000266 0.000000856 0.000000478 31 6 0.000000058 0.000000734 0.000000059 32 1 0.000000009 -0.000000214 0.000000778 33 1 0.000000160 0.000000403 0.000000770 34 1 -0.000000079 -0.000000093 0.000000238 35 1 0.000000127 0.000000396 -0.000000042 36 1 -0.000000149 -0.000000609 -0.000000388 37 1 -0.000000251 -0.000000870 -0.000000376 38 1 -0.000000353 -0.000001202 -0.000000472 39 1 -0.000000194 -0.000000684 -0.000000505 40 1 -0.000000133 -0.000000366 -0.000000422 41 1 0.000000098 0.000000556 0.000000160 42 1 0.000000362 0.000001177 0.000000449 43 1 0.000000285 0.000000988 0.000000459 44 1 0.000000104 0.000000144 0.000000397 45 1 -0.000000065 -0.000000027 0.000000355 46 1 0.000000082 0.000000401 -0.000000405 47 1 0.000000052 0.000000383 -0.000000514 48 1 0.000000123 0.000000602 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000072 Search for a local minimum. Step number 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 21 95 DE= -2.55D-11 DEPred=-1.71D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00321 0.00401 0.00725 Eigenvalues --- 0.00866 0.00957 0.01301 0.01488 0.01662 Eigenvalues --- 0.01805 0.01905 0.02038 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02172 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02271 0.02290 0.02294 0.02401 Eigenvalues --- 0.02441 0.02502 0.03171 0.04605 0.04754 Eigenvalues --- 0.04871 0.05028 0.05451 0.05549 0.05598 Eigenvalues --- 0.05742 0.05944 0.06185 0.06691 0.07394 Eigenvalues --- 0.07430 0.08490 0.08754 0.09827 0.12710 Eigenvalues --- 0.14902 0.15336 0.15855 0.15893 0.15958 Eigenvalues --- 0.15987 0.16000 0.16004 0.16011 0.16016 Eigenvalues --- 0.16024 0.16104 0.16187 0.16989 0.18266 Eigenvalues --- 0.19114 0.19539 0.20971 0.21652 0.22113 Eigenvalues --- 0.22241 0.22866 0.23069 0.23482 0.23849 Eigenvalues --- 0.24104 0.24543 0.24813 0.24900 0.25036 Eigenvalues --- 0.25194 0.25284 0.25736 0.26292 0.26405 Eigenvalues --- 0.27323 0.28286 0.29522 0.30171 0.30773 Eigenvalues --- 0.32929 0.33516 0.34452 0.34503 0.34534 Eigenvalues --- 0.34694 0.34704 0.34760 0.34915 0.35348 Eigenvalues --- 0.35417 0.35455 0.35462 0.35499 0.35525 Eigenvalues --- 0.35690 0.35927 0.36001 0.36452 0.36961 Eigenvalues --- 0.39521 0.40717 0.41614 0.42264 0.42454 Eigenvalues --- 0.43028 0.44026 0.45482 0.45730 0.46743 Eigenvalues --- 0.46895 0.46930 0.47211 0.47649 0.47715 Eigenvalues --- 0.48081 0.48697 0.49344 0.51541 0.52444 Eigenvalues --- 0.52873 0.54307 0.54511 0.56784 0.59604 Eigenvalues --- 0.62650 0.68221 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.23646518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05306774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89596 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11217 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10977 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52605 0.00000 0.00000 0.00003 0.00003 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61698 0.00000 0.00000 0.00002 0.00002 -0.61696 D19 -2.65789 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.954114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378692 9.373294 -0.043535 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093702 6 7 0 2.112956 10.926789 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762715 4.214035 11.975185 10 6 0 3.041595 11.794657 5.598152 11 6 0 1.484707 12.195796 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278053 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362919 9.014385 25 6 0 1.328916 5.935778 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660367 29 6 0 0.325421 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993760 11.848197 6.108803 33 1 0 0.841410 12.589009 3.495944 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733395 7.070422 8.955205 37 1 0 -1.028019 6.773326 10.479557 38 1 0 0.624583 5.739857 11.976439 39 1 0 3.197506 4.971871 8.612779 40 1 0 1.520083 5.989955 7.106785 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447561 10.832060 -0.976953 43 1 0 -1.582525 11.482807 0.372538 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252739 6.509389 3.634592 48 1 0 -1.361423 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204029 3.084469 1.348401 7 N 7.623476 5.338839 5.635643 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368711 9 N 9.343694 12.686287 13.152305 9.015058 10.156670 10 C 7.200604 5.852151 6.175036 4.054933 2.080286 11 C 6.592669 4.030833 5.232576 3.793924 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344313 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251692 7.980685 9.156944 20 C 3.980199 7.628677 9.475720 4.753256 6.040095 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211669 11.211526 6.766886 7.989238 24 C 6.292575 9.302965 9.906619 5.608482 7.124748 25 C 4.977725 7.983203 8.967962 4.470132 6.101136 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417999 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076509 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149042 30 C 6.917966 2.342494 3.607040 4.794257 4.712974 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927343 6.825310 4.780875 3.122297 33 H 6.780869 3.426219 5.023143 4.279774 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238956 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362261 6.580455 7.292214 38 H 6.767612 10.808250 12.679059 7.986220 8.798244 39 H 7.118222 9.743072 9.745499 5.795173 7.449810 40 H 4.921006 7.362156 7.956838 3.617957 5.598931 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141866 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649648 5.473415 2.616816 5.170676 47 H 3.463874 4.388757 6.571204 3.937270 5.953896 48 H 4.608625 3.471175 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429349 6.418964 0.000000 9 N 9.165246 11.246001 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932391 0.000000 11 C 2.201813 1.320710 5.656398 11.324939 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296247 4.405668 2.967811 10.007295 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230974 10.370671 6.482976 1.162281 9.083452 20 C 5.612500 7.850215 2.461056 5.390268 6.832293 21 C 6.527313 8.781609 3.730561 4.829838 7.703869 22 C 7.251715 9.502132 4.874919 3.508114 8.319189 23 C 7.175281 9.381423 5.086048 2.591316 8.147606 24 C 6.350492 8.512171 4.248105 3.509706 7.323599 25 C 5.516719 7.707612 2.867416 4.831874 6.624787 26 C 4.029904 4.367322 4.424534 11.343386 4.657591 27 C 4.405101 4.470039 5.182394 11.512816 4.780385 28 C 5.492082 5.049190 6.531706 12.827135 5.631158 29 C 6.183693 5.512568 7.205238 13.915918 6.307436 30 C 5.923178 5.425254 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565626 5.439389 32 H 2.099875 2.149909 6.339082 9.630590 1.081780 33 H 3.230547 2.148194 6.152338 12.270768 3.145010 34 H 3.233823 5.008847 1.918665 8.161365 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897159 9.108576 4.071664 5.633649 8.099607 38 H 8.084156 10.316578 5.833853 3.489413 9.120586 39 H 6.609890 8.654980 4.888187 3.492786 7.460743 40 H 5.103519 7.185873 2.519627 5.646646 6.187530 41 H 4.193189 4.530806 4.925960 10.705735 4.579124 42 H 7.131742 6.238969 8.278720 14.917989 7.133556 43 H 6.719491 6.099574 7.445999 14.697893 6.984753 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513537 4.184655 2.758889 9.213841 3.743959 46 H 5.629793 6.947299 2.986553 9.629678 6.653494 47 H 6.630695 7.912300 3.468101 10.536595 7.734312 48 H 6.079512 6.931706 4.176625 11.319177 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363288 8.961944 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278813 4.930374 5.474304 21 C 8.370716 6.405218 6.525330 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245331 7.672711 7.624173 7.538420 7.927534 24 C 8.354874 6.826162 6.591802 6.594008 6.867149 25 C 7.378076 5.627199 5.336129 5.232289 5.557641 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360859 4.392171 3.848247 4.420255 4.636863 31 C 3.670338 3.108360 2.562048 3.123347 3.615403 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577797 4.862021 5.900531 34 H 4.372495 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089336 8.347518 8.554446 8.272134 8.857642 39 H 8.600635 7.281846 6.932490 7.069982 7.209768 40 H 6.823203 5.136262 4.616790 4.606911 4.785974 41 H 3.998285 3.821011 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060033 43 H 5.011315 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217810 2.780721 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232395 6.549338 10.522920 7.366381 28 C 6.123721 8.524807 7.901937 11.858102 8.746118 29 C 6.573578 8.983548 8.547985 12.907238 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924998 7.037816 8.875338 7.129689 33 H 5.723045 7.621149 7.213003 11.279482 8.074445 34 H 2.433736 4.182067 3.166856 7.099150 3.777695 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925184 10.613749 43 H 6.513481 8.772833 8.661210 13.620061 9.866842 44 H 3.380939 5.136976 5.004843 9.877476 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764025 4.794097 4.184390 8.566090 5.079598 47 H 2.689797 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028006 7.919015 6.708079 27 C 8.699063 9.606957 9.361169 8.138787 7.053646 28 C 10.081867 10.990138 10.720330 9.476311 8.415472 29 C 10.842400 11.850330 11.706962 10.517739 9.375589 30 C 10.324182 11.431937 11.451325 10.356732 9.125759 31 C 8.970231 10.101687 10.182171 9.139728 7.877111 32 H 7.909151 8.356767 8.081553 7.312777 6.805702 33 H 9.096045 10.058653 10.111662 9.203642 8.147071 34 H 5.108787 6.001954 5.846324 4.728038 3.535709 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928616 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251523 9.044769 8.667685 7.393286 6.409453 42 H 11.919853 12.916813 12.744680 11.534959 10.414687 43 H 11.054071 12.214038 12.316562 11.267977 10.004392 44 H 7.091750 8.249159 8.559218 7.780418 6.544214 45 H 5.418953 6.519000 6.815084 6.093767 4.902956 46 H 6.434931 7.421302 7.300127 6.144268 4.914786 47 H 6.773295 7.928658 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615729 6.440115 7.206129 7.217654 33 H 3.136285 3.644308 4.053006 4.054681 3.593218 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595731 10.023719 9.207847 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141683 8.176629 9.460159 10.594233 10.575123 40 H 5.886797 6.115955 7.455495 8.464834 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321231 3.652124 4.734628 5.440584 5.223459 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999037 4.948893 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848136 8.728331 8.546202 5.224231 5.204020 37 H 9.140562 8.371145 9.278350 5.638608 6.814368 38 H 11.037106 9.115500 10.903059 7.026462 8.939473 39 H 9.435257 7.361235 9.473857 5.014774 8.079274 40 H 7.117540 6.436928 7.552898 2.747225 5.623715 41 H 3.368710 5.271329 4.201181 3.168953 4.519356 42 H 3.389584 7.988492 4.821700 6.929528 6.058659 43 H 2.135534 8.008321 4.105460 6.553393 4.570350 44 H 2.801736 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592405 3.791100 2.551828 3.022915 46 H 4.247163 7.396643 6.232339 2.647488 3.061983 47 H 4.426496 8.581569 6.823104 3.881604 2.514065 48 H 3.065148 7.872422 5.721178 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329134 5.426683 42 H 11.086757 12.243458 13.919492 11.570090 9.483834 43 H 9.718838 11.164162 13.134052 11.538742 9.227550 44 H 6.027996 7.105908 9.058785 8.293875 6.098493 45 H 4.823532 5.523755 7.339807 6.663889 4.587506 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371658 6.958674 8.857628 7.539992 5.153651 48 H 6.700754 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978338 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396254 6.058947 4.762471 4.400699 47 H 4.892262 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899245187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000026 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000000138 -0.000000311 2 9 0.000000190 0.000000545 0.000000325 3 9 0.000000288 0.000000952 0.000000235 4 8 0.000000079 0.000000190 0.000000024 5 7 0.000000202 0.000000052 0.000000546 6 7 -0.000000025 -0.000000109 0.000000471 7 7 0.000000262 0.000000051 0.000000905 8 7 -0.000000068 -0.000000166 -0.000000238 9 7 -0.000000419 -0.000001279 -0.000000660 10 6 0.000000069 -0.000000011 0.000000747 11 6 0.000000078 0.000000170 0.000000711 12 6 -0.000000046 0.000000091 0.000000353 13 6 -0.000000004 0.000000174 0.000000026 14 6 0.000000033 0.000000284 -0.000000139 15 6 0.000000082 0.000000418 -0.000000338 16 6 -0.000000006 -0.000000001 -0.000000139 17 6 -0.000000190 -0.000000453 -0.000000274 18 6 -0.000000115 -0.000000334 -0.000000471 19 6 -0.000000346 -0.000001127 -0.000000563 20 6 -0.000000170 -0.000000623 -0.000000371 21 6 -0.000000262 -0.000000850 -0.000000351 22 6 -0.000000335 -0.000001029 -0.000000492 23 6 -0.000000273 -0.000000962 -0.000000585 24 6 -0.000000182 -0.000000715 -0.000000405 25 6 -0.000000203 -0.000000501 -0.000000459 26 6 0.000000102 0.000000522 0.000000232 27 6 0.000000161 0.000000644 0.000000179 28 6 0.000000250 0.000000852 0.000000316 29 6 0.000000279 0.000001004 0.000000359 30 6 0.000000266 0.000000898 0.000000361 31 6 0.000000228 0.000000619 0.000000362 32 1 0.000000048 -0.000000211 0.000000773 33 1 0.000000171 0.000000343 0.000000744 34 1 -0.000000014 -0.000000001 -0.000000060 35 1 0.000000054 0.000000291 -0.000000026 36 1 -0.000000209 -0.000000560 -0.000000418 37 1 -0.000000273 -0.000000913 -0.000000388 38 1 -0.000000365 -0.000001219 -0.000000501 39 1 -0.000000235 -0.000000638 -0.000000539 40 1 -0.000000130 -0.000000321 -0.000000420 41 1 0.000000153 0.000000509 0.000000085 42 1 0.000000337 0.000001186 0.000000426 43 1 0.000000305 0.000000985 0.000000457 44 1 0.000000069 0.000000165 0.000000421 45 1 0.000000047 -0.000000149 0.000000249 46 1 0.000000022 0.000000343 -0.000000412 47 1 0.000000029 0.000000407 -0.000000481 48 1 0.000000108 0.000000614 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000457 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 0.000000029 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 21 96 DE= -2.59D-11 DEPred=-1.95D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00314 0.00323 0.00404 0.00717 Eigenvalues --- 0.00866 0.00953 0.01298 0.01496 0.01665 Eigenvalues --- 0.01805 0.01904 0.02038 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02271 0.02289 0.02296 0.02396 Eigenvalues --- 0.02442 0.02502 0.03172 0.04601 0.04761 Eigenvalues --- 0.04861 0.05036 0.05441 0.05541 0.05598 Eigenvalues --- 0.05787 0.05912 0.06179 0.06690 0.07371 Eigenvalues --- 0.07411 0.08497 0.08748 0.09824 0.12712 Eigenvalues --- 0.14884 0.15345 0.15813 0.15896 0.15956 Eigenvalues --- 0.15986 0.16000 0.16004 0.16011 0.16016 Eigenvalues --- 0.16023 0.16102 0.16186 0.17005 0.18180 Eigenvalues --- 0.19149 0.19537 0.21027 0.21579 0.22113 Eigenvalues --- 0.22194 0.22866 0.23077 0.23485 0.23856 Eigenvalues --- 0.24113 0.24532 0.24816 0.24900 0.25037 Eigenvalues --- 0.25200 0.25286 0.25737 0.26308 0.26399 Eigenvalues --- 0.27333 0.28296 0.29525 0.30162 0.30784 Eigenvalues --- 0.32917 0.33524 0.34453 0.34501 0.34538 Eigenvalues --- 0.34696 0.34712 0.34783 0.34925 0.35348 Eigenvalues --- 0.35417 0.35454 0.35462 0.35499 0.35525 Eigenvalues --- 0.35691 0.35925 0.35999 0.36468 0.36894 Eigenvalues --- 0.39499 0.40775 0.41606 0.42208 0.42448 Eigenvalues --- 0.43037 0.43985 0.45481 0.45723 0.46733 Eigenvalues --- 0.46893 0.46931 0.47110 0.47647 0.47730 Eigenvalues --- 0.48081 0.48698 0.49423 0.51516 0.52442 Eigenvalues --- 0.52929 0.54301 0.54572 0.56784 0.59602 Eigenvalues --- 0.62641 0.68197 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.96170263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04463776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -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 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.370071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003625 10.810994 2.800689 3 9 0 2.378680 9.373281 -0.043542 4 8 0 1.081967 8.428589 4.470358 5 7 0 1.113428 11.198613 5.093700 6 7 0 2.112952 10.926791 5.956978 7 7 0 2.706339 12.604618 4.562062 8 7 0 -0.487936 7.381316 6.489933 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041601 11.794649 5.598164 11 6 0 1.484730 12.195780 4.270862 12 6 0 -0.111029 10.433433 5.112740 13 6 0 -0.055895 9.193768 4.179899 14 6 0 -1.351454 8.339806 4.376193 15 6 0 -1.360910 7.115043 3.454438 16 6 0 -1.473503 7.892417 5.806011 17 6 0 -2.183347 7.278046 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114483 6.364920 10.059889 22 6 0 0.815813 5.791400 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268823 5.362955 9.014391 25 6 0 1.328931 5.935811 8.172662 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848191 6.108824 33 1 0 0.841443 12.588986 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733399 7.070411 8.955202 37 1 0 -1.028045 6.773271 10.479551 38 1 0 0.624559 5.739806 11.976433 39 1 0 3.197535 4.971932 8.612788 40 1 0 1.520110 5.990011 7.106794 41 1 0 1.956573 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 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6.328853 9.522844 4.978926 5.913620 18 C 2.540977 6.344315 8.776015 4.075628 5.330351 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040095 21 C 4.696307 8.719656 10.832609 6.077259 7.038138 22 C 6.070203 9.945199 11.629840 6.963835 7.947090 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302958 9.906611 5.608474 7.124722 25 C 4.977727 7.983196 8.967953 4.470122 6.101109 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927349 6.825340 4.780877 3.122297 33 H 6.780888 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837494 37 H 4.420316 8.730400 11.362276 6.580474 7.292254 38 H 6.767612 10.808264 12.679072 7.986234 8.798272 39 H 7.118224 9.743059 9.745483 5.795156 7.449768 40 H 4.921009 7.362141 7.956818 3.617931 5.598881 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150893 2.309999 6.141866 3.358601 2.072825 45 H 3.490246 3.837736 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463862 4.388757 6.571199 3.937273 5.953895 48 H 4.608618 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165236 11.245982 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468087 13 C 3.296252 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732351 6.921328 3.169735 10.357150 6.773210 16 C 4.700306 6.420539 1.303961 8.888598 5.971330 17 C 6.012182 8.027279 2.305312 7.756420 7.328324 18 C 5.224954 7.352867 1.377458 6.859068 6.529216 19 C 8.230964 10.370653 6.482977 1.162281 9.083434 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527328 8.781627 3.730564 4.829838 7.703883 22 C 7.251727 9.502144 4.874921 3.508114 8.319199 23 C 7.175271 9.381408 5.086049 2.591316 8.147590 24 C 6.350460 8.512129 4.248104 3.509707 7.323557 25 C 5.516686 7.707572 2.867414 4.831874 6.624746 26 C 4.029915 4.367323 4.424533 11.343387 4.657601 27 C 4.405119 4.470038 5.182393 11.512817 4.780400 28 C 5.492101 5.049192 6.531705 12.827137 5.631176 29 C 6.183710 5.512575 7.205237 13.915920 6.307454 30 C 5.923190 5.425263 6.685441 13.785935 6.214373 31 C 4.914951 4.873028 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339071 9.630565 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880998 8.917279 3.349076 7.712243 8.181610 37 H 6.897193 9.108618 4.071669 5.633648 8.099642 38 H 8.084180 10.316606 5.833856 3.489412 9.120611 39 H 6.609841 8.654915 4.888184 3.492787 7.460680 40 H 5.103463 7.185807 2.519622 5.646646 6.187465 41 H 4.193209 4.530801 4.925958 10.705737 4.579139 42 H 7.131760 6.238978 8.278719 14.917990 7.133576 43 H 6.719501 6.099585 7.446000 14.697894 6.984767 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947294 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468105 10.536601 7.734313 48 H 6.079519 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812769 3.912265 4.670024 18 C 6.663250 4.379516 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915195 9.256444 20 C 7.376891 5.359680 5.278815 4.930376 5.474306 21 C 8.370737 6.405239 6.525342 6.142856 6.763745 22 C 9.248897 7.484389 7.591486 7.340468 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927537 24 C 8.354841 6.826150 6.591794 6.594007 6.867158 25 C 7.378043 5.627184 5.336120 5.232288 5.557650 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360859 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857922 3.577785 4.862017 5.900519 34 H 4.372481 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669578 37 H 8.617741 6.560515 6.818321 6.309486 7.041294 38 H 10.089366 8.347544 8.554462 8.272139 8.857639 39 H 8.600581 7.281821 6.932475 7.069980 7.209780 40 H 6.823146 5.136230 4.616770 4.606908 4.785988 41 H 3.998271 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549338 10.522921 7.366381 28 C 6.123720 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983549 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755058 7.924994 7.037806 8.875315 7.129676 33 H 5.723046 7.621165 7.213008 11.279473 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050519 9.624705 13.925186 10.613750 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380945 5.136990 5.004852 9.877480 6.125028 45 H 2.551098 3.918055 3.530349 8.123075 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480947 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074307 9.028007 7.919008 6.708070 27 C 8.699073 9.606966 9.361170 8.138779 7.053636 28 C 10.081876 10.990147 10.720330 9.476303 8.415463 29 C 10.842410 11.850339 11.706963 10.517732 9.375581 30 C 10.324193 11.431946 11.451326 10.356725 9.125751 31 C 8.970242 10.101696 10.182172 9.139721 7.877103 32 H 7.909161 8.356773 8.081532 7.312729 6.805657 33 H 9.096069 10.058671 10.111655 9.203611 8.147041 34 H 5.108798 6.001963 5.846325 4.728030 3.535699 35 H 6.800747 8.070121 8.398168 7.541140 6.166370 36 H 2.928612 4.249016 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044778 8.667686 7.393278 6.409443 42 H 11.919863 12.916822 12.744681 11.534951 10.414679 43 H 11.054081 12.214047 12.316564 11.267970 10.004385 44 H 7.091773 8.249178 8.559223 7.780408 6.544203 45 H 5.418976 6.519019 6.815087 6.093754 4.902941 46 H 6.434927 7.421301 7.300131 6.144279 4.914796 47 H 6.773288 7.928653 8.083770 7.120472 5.809601 48 H 7.826723 8.928720 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206153 7.217672 33 H 3.136267 3.644279 4.052977 4.054660 3.593207 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336907 9.143969 10.513555 11.160278 10.517655 38 H 10.053598 10.631720 12.017027 12.847765 12.383284 39 H 8.141668 8.176613 9.460143 10.594218 10.575109 40 H 5.886778 6.115935 7.455476 8.464816 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776946 3.481403 0.000000 36 H 7.848139 8.728328 8.546222 5.224233 5.204019 37 H 9.140580 8.371177 9.278396 5.638625 6.814375 38 H 11.037120 9.115521 10.903091 7.026475 8.939478 39 H 9.435243 7.361164 9.473807 5.014760 8.079270 40 H 7.117523 6.436859 7.552844 2.747200 5.623711 41 H 3.368710 5.271351 4.201151 3.168953 4.519356 42 H 3.389585 7.988519 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105457 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562765 45 H 4.102391 4.592399 3.791105 2.551827 3.022911 46 H 4.247163 7.396649 6.232324 2.647493 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306548 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807360 10.091268 7.329118 5.426661 42 H 11.086757 12.243476 13.919506 11.570075 9.483817 43 H 9.718841 11.164181 13.134067 11.538728 9.227535 44 H 6.028011 7.105946 9.058813 8.293854 6.098466 45 H 4.823544 5.523794 7.339834 6.663865 4.587473 46 H 5.805569 6.870565 8.446507 6.371689 4.036154 47 H 5.371648 6.958659 8.857618 7.540012 5.153676 48 H 6.700748 8.106606 9.918251 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899275095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 -0.000000158 -0.000000142 2 9 0.000000164 0.000000550 0.000000300 3 9 0.000000240 0.000000991 0.000000258 4 8 0.000000029 0.000000160 -0.000000132 5 7 0.000000018 -0.000000003 0.000000552 6 7 0.000000014 -0.000000101 0.000000637 7 7 0.000000030 0.000000183 0.000000840 8 7 -0.000000091 -0.000000153 -0.000000273 9 7 -0.000000440 -0.000001256 -0.000000678 10 6 0.000000098 -0.000000231 0.000000608 11 6 0.000000132 0.000000218 0.000000766 12 6 0.000000256 0.000000094 0.000000281 13 6 0.000000175 0.000000337 0.000000168 14 6 0.000000095 0.000000112 -0.000000098 15 6 -0.000000001 0.000000417 -0.000000303 16 6 -0.000000104 -0.000000074 -0.000000222 17 6 -0.000000101 -0.000000361 -0.000000451 18 6 -0.000000129 -0.000000491 -0.000000127 19 6 -0.000000107 -0.000001295 -0.000000390 20 6 -0.000000201 -0.000000549 -0.000000445 21 6 -0.000000279 -0.000000800 -0.000000587 22 6 -0.000000419 -0.000000942 -0.000000451 23 6 -0.000000400 -0.000000900 -0.000000515 24 6 -0.000000314 -0.000000657 -0.000000758 25 6 -0.000000249 -0.000000509 -0.000000404 26 6 0.000000212 0.000000502 0.000000139 27 6 0.000000194 0.000000590 0.000000198 28 6 0.000000230 0.000000869 0.000000193 29 6 0.000000336 0.000001001 0.000000371 30 6 0.000000252 0.000000875 0.000000444 31 6 0.000000128 0.000000682 0.000000185 32 1 0.000000064 -0.000000206 0.000000788 33 1 0.000000205 0.000000374 0.000000806 34 1 -0.000000031 -0.000000035 0.000000062 35 1 0.000000101 0.000000346 -0.000000036 36 1 -0.000000185 -0.000000590 -0.000000382 37 1 -0.000000249 -0.000000874 -0.000000366 38 1 -0.000000336 -0.000001204 -0.000000457 39 1 -0.000000191 -0.000000696 -0.000000505 40 1 -0.000000130 -0.000000369 -0.000000393 41 1 0.000000115 0.000000543 0.000000129 42 1 0.000000356 0.000001183 0.000000436 43 1 0.000000292 0.000000987 0.000000457 44 1 0.000000110 0.000000131 0.000000415 45 1 -0.000000032 -0.000000065 0.000000293 46 1 0.000000055 0.000000382 -0.000000409 47 1 0.000000045 0.000000391 -0.000000504 48 1 0.000000117 0.000000602 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000052 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 21 97 DE= 1.41D-11 DEPred=-8.37D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00327 0.00409 0.00732 Eigenvalues --- 0.00865 0.00961 0.01303 0.01488 0.01661 Eigenvalues --- 0.01805 0.01905 0.02038 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02290 0.02294 0.02405 Eigenvalues --- 0.02442 0.02501 0.03174 0.04603 0.04751 Eigenvalues --- 0.04883 0.05030 0.05453 0.05550 0.05597 Eigenvalues --- 0.05715 0.05957 0.06203 0.06689 0.07370 Eigenvalues --- 0.07433 0.08492 0.08736 0.09823 0.12708 Eigenvalues --- 0.14878 0.15332 0.15856 0.15892 0.15956 Eigenvalues --- 0.15986 0.16000 0.16004 0.16012 0.16016 Eigenvalues --- 0.16023 0.16105 0.16190 0.16995 0.18280 Eigenvalues --- 0.19066 0.19532 0.20897 0.21637 0.22110 Eigenvalues --- 0.22241 0.22871 0.23066 0.23482 0.23845 Eigenvalues --- 0.24103 0.24518 0.24809 0.24901 0.25036 Eigenvalues --- 0.25197 0.25280 0.25734 0.26309 0.26406 Eigenvalues --- 0.27293 0.28318 0.29522 0.30170 0.30781 Eigenvalues --- 0.32929 0.33524 0.34452 0.34503 0.34533 Eigenvalues --- 0.34693 0.34704 0.34770 0.34927 0.35348 Eigenvalues --- 0.35417 0.35458 0.35463 0.35498 0.35526 Eigenvalues --- 0.35691 0.35926 0.36002 0.36454 0.36946 Eigenvalues --- 0.39492 0.40876 0.41598 0.42365 0.42487 Eigenvalues --- 0.43025 0.44069 0.45461 0.45633 0.46699 Eigenvalues --- 0.46896 0.46930 0.47173 0.47647 0.47725 Eigenvalues --- 0.48080 0.48704 0.49392 0.51517 0.52379 Eigenvalues --- 0.52889 0.54302 0.54526 0.56789 0.59588 Eigenvalues --- 0.62629 0.68203 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.85999822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04913683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 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D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.707407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974936 6.691585 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378695 9.373299 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113419 11.198616 5.093701 6 7 0 2.112957 10.926787 5.956960 7 7 0 2.706309 12.604646 4.562067 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762712 4.214033 11.975187 10 6 0 3.041593 11.794660 5.598148 11 6 0 1.484699 12.195802 4.270877 12 6 0 -0.111032 10.433426 5.112744 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033492 7.768709 19 6 0 2.979413 4.694986 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364961 10.059893 22 6 0 0.815831 5.791439 10.910036 23 6 0 2.015226 5.285469 10.389869 24 6 0 2.268799 5.362905 9.014384 25 6 0 1.328910 5.935764 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993760 11.848200 6.108796 33 1 0 0.841398 12.589017 3.495952 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733393 7.070423 8.955205 37 1 0 -1.028008 6.773350 10.479558 38 1 0 0.624593 5.739879 11.976443 39 1 0 3.197495 4.971846 8.612777 40 1 0 1.520073 5.989932 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372540 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256296 10.108679 6.144615 46 1 0 -0.477076 6.499355 3.636591 47 1 0 -2.252736 6.509387 3.634590 48 1 0 -1.361419 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437622 3.888976 5.596776 2.839474 0.000000 6 N 5.918185 5.188615 6.204021 3.084466 1.348401 7 N 7.623474 5.338835 5.635645 4.481781 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368713 9 N 9.343694 12.686287 13.152308 9.015060 10.156673 10 C 7.200603 5.852148 6.175031 4.054934 2.080286 11 C 6.592665 4.030830 5.232580 3.793929 1.345090 12 C 4.083414 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953833 5.048276 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913609 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719640 10.832598 6.077245 7.038109 22 C 6.070203 9.945185 11.629831 6.963823 7.947067 23 C 6.760149 10.211668 11.211528 6.766887 7.989240 24 C 6.292574 9.302968 9.906625 5.608488 7.124758 25 C 4.977725 7.983207 8.967968 4.470138 6.101147 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984184 6.927339 6.825301 4.780874 3.122297 33 H 6.780863 3.426215 5.023155 4.279781 2.135418 34 H 4.107567 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837481 37 H 4.420318 8.730371 11.362255 6.580448 7.292198 38 H 6.767613 10.808243 12.679056 7.986216 8.798232 39 H 7.118221 9.743079 9.745509 5.795182 7.449828 40 H 4.921005 7.362164 7.956848 3.617969 5.598951 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150872 2.310001 6.141867 3.358601 2.072824 45 H 3.490233 3.837740 6.765882 2.723382 2.041691 46 H 4.206342 4.649650 5.473418 2.616816 5.170677 47 H 3.463876 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471177 4.877812 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165251 11.246009 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932399 0.000000 11 C 2.201813 1.320710 5.656400 11.324945 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357145 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027271 2.305312 7.756419 7.328324 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230978 10.370679 6.482977 1.162281 9.083459 20 C 5.612503 7.850218 2.461056 5.390268 6.832297 21 C 6.527306 8.781601 3.730560 4.829839 7.703862 22 C 7.251710 9.502126 4.874918 3.508115 8.319184 23 C 7.175284 9.381430 5.086048 2.591316 8.147612 24 C 6.350505 8.512188 4.248106 3.509707 7.323616 25 C 5.516733 7.707629 2.867418 4.831874 6.624804 26 C 4.029899 4.367322 4.424534 11.343387 4.657588 27 C 4.405094 4.470041 5.182395 11.512818 4.780381 28 C 5.492075 5.049190 6.531706 12.827138 5.631152 29 C 6.183687 5.512566 7.205238 13.915920 6.307430 30 C 5.923172 5.425251 6.685441 13.785935 6.214354 31 C 4.914938 4.873020 5.359981 12.565627 5.439385 32 H 2.099875 2.149909 6.339086 9.630599 1.081780 33 H 3.230547 2.148194 6.152340 12.270773 3.145010 34 H 3.233822 5.008852 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880998 8.917267 3.349076 7.712240 8.181608 37 H 6.897144 9.108559 4.071662 5.633650 8.099591 38 H 8.084146 10.316566 5.833852 3.489413 9.120576 39 H 6.609910 8.655007 4.888188 3.492786 7.460769 40 H 5.103542 7.185901 2.519629 5.646647 6.187557 41 H 4.193182 4.530810 4.925960 10.705738 4.579121 42 H 7.131735 6.238967 8.278720 14.917991 7.133549 43 H 6.719487 6.099570 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970526 4.115810 45 H 2.513539 4.184655 2.758888 9.213840 3.743960 46 H 5.629791 6.947303 2.986552 9.629678 6.653495 47 H 6.630694 7.912302 3.468101 10.536595 7.734313 48 H 6.079509 6.931708 4.176624 11.319177 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204849 4.782259 4.812764 3.912265 4.670030 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363293 8.961944 8.923799 8.915194 9.256440 20 C 7.376895 5.359673 5.278812 4.930375 5.474305 21 C 8.370707 6.405209 6.525326 6.142850 6.763749 22 C 9.248874 7.484365 7.591472 7.340463 7.878836 23 C 9.245335 7.672710 7.624173 7.538421 7.927534 24 C 8.354888 6.826168 6.591806 6.594009 6.867148 25 C 7.378090 5.627206 5.336134 5.232290 5.557640 26 C 3.298291 2.514117 1.523572 2.534599 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655943 29 C 4.688092 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420256 4.636864 31 C 3.670337 3.108359 2.562048 3.123348 3.615404 32 H 3.129562 4.454551 5.212136 6.624356 7.623704 33 H 1.081186 2.857921 3.577801 4.862023 5.900535 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124330 5.740303 5.872063 4.948582 5.669587 37 H 8.617680 6.560465 6.818293 6.309477 7.041303 38 H 10.089324 8.347508 8.554441 8.272133 8.857644 39 H 8.600657 7.281857 6.932497 7.069985 7.209766 40 H 6.823227 5.136276 4.616800 4.606914 4.785970 41 H 3.998292 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011313 5.073069 4.697480 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485193 7.761881 32 H 6.755065 7.925000 7.037819 8.875347 7.129694 33 H 5.723045 7.621144 7.213002 11.279486 8.074445 34 H 2.433737 4.182067 3.166857 7.099152 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136971 5.004840 9.877475 6.125018 45 H 2.551097 3.918041 3.530340 8.123071 4.475483 46 H 2.764024 4.794098 4.184390 8.566090 5.079598 47 H 2.689798 4.480958 4.392637 9.427237 5.577714 48 H 3.434260 5.704088 5.399930 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074294 9.028007 7.919020 6.708084 27 C 8.699060 9.606955 9.361171 8.138793 7.053651 28 C 10.081864 10.990136 10.720331 9.476317 8.415478 29 C 10.842396 11.850327 11.706963 10.517745 9.375594 30 C 10.324178 11.431933 11.451326 10.356737 9.125763 31 C 8.970227 10.101683 10.182171 9.139733 7.877116 32 H 7.909145 8.356763 8.081561 7.312796 6.805721 33 H 9.096035 10.058646 10.111665 9.203655 8.147084 34 H 5.108785 6.001952 5.846325 4.728043 3.535715 35 H 6.800742 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249019 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409459 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054066 12.214034 12.316563 11.267981 10.004396 44 H 7.091740 8.249151 8.559217 7.780422 6.544219 45 H 5.418943 6.518992 6.815082 6.093772 4.902962 46 H 6.434932 7.421304 7.300127 6.144266 4.914783 47 H 6.773300 7.928661 8.083766 7.120456 5.809584 48 H 7.826725 8.928721 8.928241 7.816231 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217647 33 H 3.136292 3.644318 4.053016 4.054689 3.593221 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336880 9.143945 10.513532 11.160253 10.517628 38 H 10.053578 10.631702 12.017009 12.847746 12.383264 39 H 8.141691 8.176638 9.460168 10.594241 10.575131 40 H 5.886807 6.115966 7.455505 8.464843 8.307028 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440587 5.223461 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999039 4.948899 0.000000 35 H 2.827372 7.117696 4.776941 3.481404 0.000000 36 H 7.848134 8.728333 8.546195 5.224232 5.204020 37 H 9.140553 8.371130 9.278331 5.638602 6.814365 38 H 11.037100 9.115490 10.903046 7.026458 8.939471 39 H 9.435264 7.361264 9.473879 5.014782 8.079276 40 H 7.117549 6.436957 7.552921 2.747237 5.623718 41 H 3.368710 5.271324 4.201193 3.168952 4.519356 42 H 3.389584 7.988483 4.821707 6.929528 6.058659 43 H 2.135534 8.008314 4.105460 6.553393 4.570350 44 H 2.801737 5.152646 2.686772 3.638923 2.562762 45 H 4.102394 4.592406 3.791098 2.551828 3.022916 46 H 4.247165 7.396642 6.232346 2.647488 3.061983 47 H 4.426497 8.581569 6.823107 3.881604 2.514064 48 H 3.065150 7.872420 5.721183 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807337 10.091250 7.329144 5.426694 42 H 11.086756 12.243451 13.919487 11.570099 9.483843 43 H 9.718837 11.164153 13.134046 11.538749 9.227558 44 H 6.027990 7.105892 9.058773 8.293885 6.098504 45 H 4.823528 5.523739 7.339795 6.663899 4.587519 46 H 5.805578 6.870575 8.446514 6.371671 4.036130 47 H 5.371661 6.958680 8.857634 7.539987 5.153644 48 H 6.700755 8.106611 9.918255 8.081821 5.696862 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892263 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898684089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3136 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 611. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000000140 -0.000000282 2 9 0.000000199 0.000000541 0.000000321 3 9 0.000000274 0.000000959 0.000000232 4 8 0.000000113 0.000000245 -0.000000103 5 7 0.000000217 -0.000000008 0.000000566 6 7 -0.000000057 -0.000000015 0.000000535 7 7 0.000000268 0.000000089 0.000000894 8 7 -0.000000097 -0.000000139 -0.000000279 9 7 -0.000000448 -0.000001265 -0.000000685 10 6 0.000000063 -0.000000103 0.000000711 11 6 0.000000087 0.000000172 0.000000733 12 6 -0.000000017 0.000000082 0.000000321 13 6 0.000000006 0.000000235 0.000000012 14 6 0.000000062 0.000000207 -0.000000153 15 6 0.000000084 0.000000425 -0.000000326 16 6 -0.000000042 -0.000000019 -0.000000090 17 6 -0.000000213 -0.000000445 -0.000000264 18 6 -0.000000089 -0.000000326 -0.000000498 19 6 -0.000000384 -0.000001097 -0.000000600 20 6 -0.000000155 -0.000000620 -0.000000399 21 6 -0.000000236 -0.000000871 -0.000000316 22 6 -0.000000256 -0.000001062 -0.000000535 23 6 -0.000000284 -0.000000959 -0.000000577 24 6 -0.000000213 -0.000000711 -0.000000324 25 6 -0.000000187 -0.000000507 -0.000000436 26 6 0.000000123 0.000000501 0.000000216 27 6 0.000000161 0.000000638 0.000000185 28 6 0.000000243 0.000000848 0.000000305 29 6 0.000000316 0.000001001 0.000000350 30 6 0.000000249 0.000000903 0.000000382 31 6 0.000000185 0.000000629 0.000000342 32 1 0.000000043 -0.000000203 0.000000766 33 1 0.000000171 0.000000352 0.000000732 34 1 -0.000000053 -0.000000075 0.000000096 35 1 0.000000063 0.000000311 -0.000000026 36 1 -0.000000229 -0.000000570 -0.000000412 37 1 -0.000000293 -0.000000915 -0.000000383 38 1 -0.000000369 -0.000001224 -0.000000524 39 1 -0.000000245 -0.000000623 -0.000000536 40 1 -0.000000121 -0.000000321 -0.000000432 41 1 0.000000142 0.000000515 0.000000088 42 1 0.000000338 0.000001185 0.000000428 43 1 0.000000304 0.000000986 0.000000451 44 1 0.000000068 0.000000170 0.000000435 45 1 0.000000061 -0.000000150 0.000000245 46 1 0.000000021 0.000000354 -0.000000415 47 1 0.000000025 0.000000401 -0.000000484 48 1 0.000000109 0.000000620 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000458 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 0.000000041 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 21 98 DE= 6.73D-11 DEPred=-1.71D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00331 0.00409 0.00720 Eigenvalues --- 0.00867 0.00953 0.01294 0.01499 0.01664 Eigenvalues --- 0.01805 0.01905 0.02038 0.02078 0.02078 Eigenvalues --- 0.02139 0.02152 0.02170 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02291 0.02294 0.02400 Eigenvalues --- 0.02444 0.02502 0.03172 0.04596 0.04759 Eigenvalues --- 0.04871 0.05036 0.05445 0.05541 0.05597 Eigenvalues --- 0.05787 0.05914 0.06182 0.06689 0.07359 Eigenvalues --- 0.07410 0.08499 0.08731 0.09819 0.12713 Eigenvalues --- 0.14881 0.15347 0.15794 0.15895 0.15957 Eigenvalues --- 0.15987 0.16000 0.16004 0.16011 0.16015 Eigenvalues --- 0.16022 0.16101 0.16188 0.17012 0.18181 Eigenvalues --- 0.19131 0.19517 0.20994 0.21570 0.22113 Eigenvalues --- 0.22179 0.22861 0.23075 0.23484 0.23854 Eigenvalues --- 0.24113 0.24505 0.24813 0.24902 0.25036 Eigenvalues --- 0.25203 0.25288 0.25736 0.26313 0.26408 Eigenvalues --- 0.27314 0.28325 0.29524 0.30152 0.30797 Eigenvalues --- 0.32905 0.33502 0.34453 0.34498 0.34539 Eigenvalues --- 0.34695 0.34712 0.34794 0.34936 0.35348 Eigenvalues --- 0.35417 0.35457 0.35463 0.35499 0.35526 Eigenvalues --- 0.35692 0.35926 0.36000 0.36474 0.36854 Eigenvalues --- 0.39485 0.40855 0.41577 0.42288 0.42440 Eigenvalues --- 0.43044 0.43970 0.45473 0.45662 0.46706 Eigenvalues --- 0.46883 0.46931 0.47080 0.47647 0.47739 Eigenvalues --- 0.48080 0.48690 0.49471 0.51480 0.52369 Eigenvalues --- 0.52992 0.54287 0.54649 0.56811 0.59588 Eigenvalues --- 0.62635 0.68171 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.52543015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04740945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56699 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00002 -0.00002 1.52879 D18 -0.61695 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65785 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03480 D32 -1.13499 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00001 -0.00001 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14695 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07531 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96335 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00001 0.00001 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34189 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87529 0.00000 0.00000 0.00003 0.00003 2.87532 D74 -0.26789 0.00000 0.00000 0.00003 0.00003 -0.26786 D75 -0.28253 0.00000 0.00000 0.00003 0.00003 -0.28250 D76 2.85747 0.00000 0.00000 0.00003 0.00003 2.85750 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000025 0.000004 NO Predicted change in Energy=-1.488883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956978 7 7 0 2.706338 12.604619 4.562063 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041600 11.794650 5.598165 11 6 0 1.484729 12.195781 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364923 10.059889 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108825 33 1 0 0.841442 12.588987 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028042 6.773277 10.479552 38 1 0 0.624562 5.739812 11.976433 39 1 0 3.197532 4.971925 8.612787 40 1 0 1.520108 5.990005 7.106793 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256296 10.108687 6.144612 46 1 0 -0.477089 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437632 3.888980 5.596781 2.839468 0.000000 6 N 5.918184 5.188620 6.204050 3.084474 1.348400 7 N 7.623484 5.338847 5.635645 4.481765 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686288 13.152307 9.015060 10.156665 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232565 3.793909 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251694 7.980687 9.156939 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719655 10.832608 6.077258 7.038136 22 C 6.070202 9.945198 11.629840 6.963834 7.947088 23 C 6.760150 10.211670 11.211527 6.766887 7.989234 24 C 6.292576 9.302959 9.906612 5.608475 7.124725 25 C 4.977727 7.983197 8.967954 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984181 6.927349 6.825341 4.780877 3.122297 33 H 6.780887 3.426225 5.023112 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730398 11.362275 6.580472 7.292249 38 H 6.767612 10.808262 12.679071 7.986233 8.798268 39 H 7.118224 9.743061 9.745486 5.795159 7.449773 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388756 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165237 11.245982 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932373 0.000000 11 C 2.201813 1.320710 5.656391 11.324928 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007298 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012180 8.027278 2.305312 7.756420 7.328322 18 C 5.224953 7.352867 1.377458 6.859068 6.529215 19 C 8.230964 10.370654 6.482978 1.162281 9.083434 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527325 8.781624 3.730564 4.829838 7.703880 22 C 7.251725 9.502141 4.874921 3.508114 8.319196 23 C 7.175272 9.381408 5.086049 2.591316 8.147590 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831875 6.624749 26 C 4.029915 4.367324 4.424533 11.343388 4.657602 27 C 4.405118 4.470039 5.182393 11.512818 4.780400 28 C 5.492101 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923189 5.425264 6.685441 13.785935 6.214374 31 C 4.914950 4.873029 5.359981 12.565628 5.439399 32 H 2.099875 2.149909 6.339071 9.630566 1.081780 33 H 3.230546 2.148194 6.152333 12.270758 3.145011 34 H 3.233824 5.008835 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917277 3.349076 7.712243 8.181608 37 H 6.897187 9.108612 4.071668 5.633648 8.099636 38 H 8.084176 10.316601 5.833856 3.489412 9.120606 39 H 6.609846 8.654921 4.888185 3.492787 7.460686 40 H 5.103469 7.185813 2.519623 5.646647 6.187471 41 H 4.193209 4.530802 4.925958 10.705738 4.579139 42 H 7.131759 6.238979 8.278719 14.917991 7.133576 43 H 6.719501 6.099586 7.446000 14.697895 6.984767 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947295 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663250 4.379515 4.266002 3.667915 4.343603 19 C 10.363278 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370734 6.405237 6.525341 6.142855 6.763745 22 C 9.248895 7.484388 7.591485 7.340467 7.878834 23 C 9.245323 7.672714 7.624175 7.538422 7.927538 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378046 5.627186 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712754 3.581059 2.532266 3.619929 3.662259 28 C 4.377258 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617736 6.560512 6.818319 6.309485 7.041295 38 H 10.089363 8.347542 8.554460 8.272139 8.857639 39 H 8.600587 7.281825 6.932478 7.069981 7.209779 40 H 6.823152 5.136234 4.616773 4.606909 4.785987 41 H 3.998272 3.821014 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869350 7.232395 6.549338 10.522922 7.366381 28 C 6.123720 8.524806 7.901937 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924992 7.037805 8.875315 7.129675 33 H 5.723046 7.621164 7.213007 11.279473 8.074445 34 H 2.433735 4.182068 3.166857 7.099153 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758839 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613750 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380945 5.136989 5.004851 9.877480 6.125028 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028008 7.919009 6.708072 27 C 8.699072 9.606966 9.361171 8.138780 7.053638 28 C 10.081875 10.990146 10.720331 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517733 9.375583 30 C 10.324192 11.431945 11.451327 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909158 8.356769 8.081532 7.312733 6.805660 33 H 9.096067 10.058669 10.111656 9.203614 8.147044 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091771 8.249177 8.559223 7.780410 6.544205 45 H 5.418974 6.519017 6.815088 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217672 33 H 3.136268 3.644280 4.052978 4.054661 3.593207 34 H 3.193804 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336905 9.143967 10.513554 11.160276 10.517653 38 H 10.053597 10.631719 12.017026 12.847764 12.383282 39 H 8.141671 8.176616 9.460146 10.594220 10.575111 40 H 5.886780 6.115938 7.455478 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948877 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728325 8.546220 5.224233 5.204019 37 H 9.140578 8.371170 9.278391 5.638623 6.814374 38 H 11.037119 9.115515 10.903088 7.026474 8.939477 39 H 9.435245 7.361171 9.473812 5.014762 8.079271 40 H 7.117525 6.436866 7.552850 2.747203 5.623712 41 H 3.368710 5.271352 4.201152 3.168953 4.519356 42 H 3.389585 7.988519 4.821681 6.929527 6.058660 43 H 2.135534 8.008338 4.105457 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562765 45 H 4.102391 4.592399 3.791105 2.551828 3.022911 46 H 4.247163 7.396649 6.232325 2.647493 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091267 7.329121 5.426664 42 H 11.086757 12.243474 13.919504 11.570078 9.483819 43 H 9.718841 11.164178 13.134065 11.538731 9.227537 44 H 6.028009 7.105942 9.058811 8.293858 6.098470 45 H 4.823542 5.523790 7.339832 6.663869 4.587477 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058946 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899252944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2812 2690. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000000213 -0.000000061 2 9 0.000000148 0.000000552 0.000000310 3 9 0.000000208 0.000001000 0.000000281 4 8 0.000000080 0.000000173 -0.000000237 5 7 -0.000000167 0.000000057 0.000000400 6 7 0.000000167 -0.000000185 0.000000850 7 7 -0.000000159 0.000000047 0.000000893 8 7 0.000000117 -0.000000189 -0.000000308 9 7 -0.000000359 -0.000001306 -0.000000604 10 6 0.000000149 -0.000000123 0.000000470 11 6 0.000000350 0.000000354 0.000000751 12 6 0.000000252 0.000000027 0.000000236 13 6 0.000000227 0.000000342 0.000000228 14 6 0.000000137 0.000000055 -0.000000124 15 6 -0.000000014 0.000000422 -0.000000287 16 6 -0.000000378 0.000000035 -0.000000348 17 6 -0.000000123 -0.000000313 -0.000000552 18 6 -0.000000322 -0.000000543 0.000000159 19 6 -0.000000503 -0.000001054 -0.000000756 20 6 -0.000000183 -0.000000536 -0.000000453 21 6 -0.000000269 -0.000000808 -0.000000535 22 6 -0.000000176 -0.000001045 -0.000000548 23 6 -0.000000270 -0.000000981 -0.000000366 24 6 -0.000000346 -0.000000681 -0.000000503 25 6 -0.000000162 -0.000000560 -0.000000373 26 6 0.000000203 0.000000503 0.000000161 27 6 0.000000278 0.000000560 0.000000139 28 6 0.000000200 0.000000900 0.000000141 29 6 0.000000348 0.000000987 0.000000410 30 6 0.000000299 0.000000858 0.000000419 31 6 0.000000043 0.000000753 0.000000107 32 1 0.000000031 -0.000000226 0.000000789 33 1 0.000000202 0.000000350 0.000000836 34 1 -0.000000066 -0.000000066 0.000000149 35 1 0.000000097 0.000000369 -0.000000035 36 1 -0.000000139 -0.000000591 -0.000000423 37 1 -0.000000257 -0.000000860 -0.000000379 38 1 -0.000000357 -0.000001185 -0.000000508 39 1 -0.000000241 -0.000000671 -0.000000518 40 1 -0.000000137 -0.000000363 -0.000000446 41 1 0.000000114 0.000000538 0.000000151 42 1 0.000000355 0.000001175 0.000000459 43 1 0.000000297 0.000000979 0.000000469 44 1 0.000000093 0.000000148 0.000000401 45 1 -0.000000043 -0.000000074 0.000000361 46 1 0.000000077 0.000000381 -0.000000403 47 1 0.000000043 0.000000393 -0.000000501 48 1 0.000000120 0.000000614 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000467 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 0.000000067 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -3.91D-11 DEPred=-1.49D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00298 0.00331 0.00412 0.00741 Eigenvalues --- 0.00868 0.00962 0.01298 0.01488 0.01660 Eigenvalues --- 0.01805 0.01905 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02153 0.02171 0.02183 0.02194 Eigenvalues --- 0.02205 0.02210 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02289 0.02296 0.02409 Eigenvalues --- 0.02444 0.02501 0.03175 0.04603 0.04749 Eigenvalues --- 0.04889 0.05027 0.05458 0.05552 0.05598 Eigenvalues --- 0.05697 0.05972 0.06230 0.06689 0.07357 Eigenvalues --- 0.07440 0.08492 0.08720 0.09818 0.12707 Eigenvalues --- 0.14907 0.15338 0.15831 0.15894 0.15959 Eigenvalues --- 0.15988 0.16000 0.16004 0.16013 0.16016 Eigenvalues --- 0.16024 0.16105 0.16192 0.16998 0.18345 Eigenvalues --- 0.19056 0.19519 0.20897 0.21681 0.22116 Eigenvalues --- 0.22263 0.22873 0.23065 0.23481 0.23847 Eigenvalues --- 0.24106 0.24544 0.24810 0.24899 0.25035 Eigenvalues --- 0.25199 0.25282 0.25731 0.26301 0.26399 Eigenvalues --- 0.27279 0.28326 0.29528 0.30162 0.30789 Eigenvalues --- 0.32906 0.33551 0.34453 0.34505 0.34533 Eigenvalues --- 0.34696 0.34717 0.34777 0.34934 0.35349 Eigenvalues --- 0.35417 0.35455 0.35463 0.35499 0.35528 Eigenvalues --- 0.35692 0.35926 0.36006 0.36474 0.36922 Eigenvalues --- 0.39531 0.40736 0.41595 0.42228 0.42440 Eigenvalues --- 0.43027 0.44069 0.45455 0.45704 0.46770 Eigenvalues --- 0.46886 0.46930 0.47150 0.47650 0.47730 Eigenvalues --- 0.48081 0.48726 0.49391 0.51563 0.52516 Eigenvalues --- 0.52884 0.54296 0.54577 0.56858 0.59586 Eigenvalues --- 0.62567 0.68169 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.91832314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05632561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.185393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974937 6.691585 2 9 0 -2.003625 10.810984 2.800688 3 9 0 2.378696 9.373301 -0.043533 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198618 5.093701 6 7 0 2.112959 10.926789 5.956956 7 7 0 2.706303 12.604652 4.562066 8 7 0 -0.487936 7.381304 6.489929 9 7 0 3.762710 4.214029 11.975187 10 6 0 3.041591 11.794665 5.598144 11 6 0 1.484693 12.195806 4.270878 12 6 0 -0.111032 10.433425 5.112744 13 6 0 -0.055891 9.193762 4.179899 14 6 0 -1.351449 8.339796 4.376188 15 6 0 -1.360896 7.115033 3.454434 16 6 0 -1.473500 7.892408 5.806007 17 6 0 -2.183343 7.278055 8.048582 18 6 0 -0.863624 7.033492 7.768709 19 6 0 2.979411 4.694983 11.263833 20 6 0 0.123863 6.440384 8.680172 21 6 0 -0.114461 6.364967 10.059894 22 6 0 0.815834 5.791444 10.910037 23 6 0 2.015225 5.285466 10.389869 24 6 0 2.268795 5.362895 9.014383 25 6 0 1.328906 5.935756 8.172654 26 6 0 0.064175 9.648491 2.730735 27 6 0 1.180775 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512481 0.051790 30 6 0 -0.793233 10.871532 0.796053 31 6 0 -0.902958 10.438551 2.106962 32 1 0 3.993759 11.848206 6.108790 33 1 0 0.841389 12.589022 3.495956 34 1 0 0.910512 7.991731 5.326741 35 1 0 -2.211837 8.971950 4.139190 36 1 0 -2.733393 7.070425 8.955205 37 1 0 -1.028002 6.773363 10.479560 38 1 0 0.624598 5.739890 11.976444 39 1 0 3.197488 4.971831 8.612776 40 1 0 1.520067 5.989918 7.106781 41 1 0 1.956585 8.684928 2.416850 42 1 0 0.447564 10.832065 -0.976951 43 1 0 -1.582524 11.482808 0.372540 44 1 0 -0.939810 11.085908 4.832637 45 1 0 -0.256295 10.108678 6.144616 46 1 0 -0.477073 6.499354 3.636592 47 1 0 -2.252733 6.509385 3.634589 48 1 0 -1.361415 7.422656 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437620 3.888974 5.596775 2.839476 0.000000 6 N 5.918185 5.188613 6.204016 3.084465 1.348401 7 N 7.623471 5.338831 5.635646 4.481785 2.190172 8 N 2.553851 5.260277 7.407548 2.764068 4.368715 9 N 9.343693 12.686287 13.152309 9.015060 10.156677 10 C 7.200603 5.852145 6.175027 4.054935 2.080287 11 C 6.592662 4.030826 5.232583 3.793933 1.345090 12 C 4.083411 3.011654 5.823213 2.419772 1.444008 13 C 4.031014 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807957 5.596436 2.953833 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328845 9.522846 4.978924 5.913608 18 C 2.540977 6.344311 8.776017 4.075628 5.330350 19 C 8.184336 11.569829 12.251696 7.980688 9.156950 20 C 3.980199 7.628675 9.475722 4.753257 6.040098 21 C 4.696308 8.719638 10.832597 6.077243 7.038106 22 C 6.070203 9.945183 11.629830 6.963821 7.947066 23 C 6.760149 10.211668 11.211529 6.766888 7.989244 24 C 6.292574 9.302970 9.906628 5.608491 7.124767 25 C 4.977724 7.983209 8.967971 4.470142 6.101156 26 C 5.258969 2.373200 3.623438 2.355922 3.014533 27 C 6.417998 3.622422 2.346361 2.645977 3.656085 28 C 7.587221 4.076509 1.342097 4.031135 4.674176 29 C 7.832236 3.615248 2.350053 4.943555 5.149037 30 C 6.917963 2.342494 3.607040 4.794257 4.712969 31 C 5.597727 1.353304 4.065543 3.683143 3.682944 32 H 7.984184 6.927336 6.825296 4.780875 3.122297 33 H 6.780858 3.426211 5.023162 4.279786 2.135418 34 H 4.107567 4.777168 5.736214 0.976541 3.221739 35 H 2.841471 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238952 10.602546 6.042802 6.837480 37 H 4.420318 8.730367 11.362252 6.580445 7.292190 38 H 6.767613 10.808240 12.679054 7.986213 8.798228 39 H 7.118221 9.743082 9.745514 5.795187 7.449840 40 H 4.921004 7.362168 7.956853 3.617976 5.598965 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865997 4.503258 2.593942 5.987684 6.118050 43 H 7.358190 2.554325 4.507151 5.763673 5.444099 44 H 4.150867 2.310000 6.141868 3.358601 2.072823 45 H 3.490232 3.837740 6.765881 2.723381 2.041691 46 H 4.206343 4.649651 5.473419 2.616815 5.170678 47 H 3.463879 4.388758 6.571205 3.937270 5.953896 48 H 4.608628 3.471179 4.877811 3.353227 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429354 6.418971 0.000000 9 N 9.165257 11.246018 7.628085 0.000000 10 C 1.320725 1.357187 5.721066 9.932408 0.000000 11 C 2.201814 1.320710 5.656402 11.324951 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296244 4.405671 2.967811 10.007296 4.286084 14 C 4.603637 5.889728 2.476341 10.045963 5.720847 15 C 5.732344 6.921335 3.169731 10.357143 6.773208 16 C 4.700313 6.420544 1.303961 8.888597 5.971337 17 C 6.012185 8.027270 2.305312 7.756418 7.328325 18 C 5.224964 7.352874 1.377458 6.859067 6.529228 19 C 8.230984 10.370687 6.482976 1.162281 9.083468 20 C 5.612507 7.850223 2.461056 5.390268 6.832303 21 C 6.527305 8.781600 3.730560 4.829838 7.703862 22 C 7.251711 9.502127 4.874918 3.508114 8.319186 23 C 7.175290 9.381437 5.086048 2.591316 8.147621 24 C 6.350516 8.512202 4.248106 3.509706 7.323630 25 C 5.516744 7.707642 2.867418 4.831874 6.624817 26 C 4.029896 4.367322 4.424534 11.343388 4.657586 27 C 4.405090 4.470042 5.182396 11.512819 4.780378 28 C 5.492071 5.049190 6.531707 12.827138 5.631148 29 C 6.183682 5.512564 7.205239 13.915921 6.307425 30 C 5.923169 5.425247 6.685441 13.785935 6.214349 31 C 4.914935 4.873017 5.359981 12.565627 5.439381 32 H 2.099874 2.149909 6.339091 9.630611 1.081780 33 H 3.230547 2.148194 6.152342 12.270778 3.145010 34 H 3.233824 5.008856 1.918667 8.161366 4.367776 35 H 5.082276 6.128903 3.320838 10.942389 6.139608 36 H 6.881000 8.917266 3.349076 7.712240 8.181610 37 H 6.897139 9.108551 4.071661 5.633650 8.099585 38 H 8.084143 10.316563 5.833851 3.489413 9.120574 39 H 6.609925 8.655026 4.888189 3.492785 7.460789 40 H 5.103559 7.185919 2.519630 5.646646 6.187577 41 H 4.193179 4.530813 4.925961 10.705739 4.579120 42 H 7.131730 6.238964 8.278720 14.917992 7.133544 43 H 6.719483 6.099565 7.445999 14.697894 6.984743 44 H 3.257116 3.959031 4.083491 10.970526 4.115810 45 H 2.513540 4.184655 2.758888 9.213840 3.743960 46 H 5.629790 6.947306 2.986551 9.629675 6.653496 47 H 6.630694 7.912302 3.468100 10.536593 7.734313 48 H 6.079507 6.931708 4.176624 11.319174 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880325 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965417 2.519397 1.503142 2.479292 17 C 7.204847 4.782256 4.812763 3.912265 4.670031 18 C 6.663250 4.379507 4.265999 3.667915 4.343604 19 C 10.363299 8.961945 8.923800 8.915193 9.256438 20 C 7.376898 5.359673 5.278812 4.930375 5.474304 21 C 8.370704 6.405205 6.525324 6.142850 6.763750 22 C 9.248874 7.484361 7.591471 7.340463 7.878836 23 C 9.245340 7.672711 7.624173 7.538420 7.927532 24 C 8.354899 6.826173 6.591809 6.594009 6.867145 25 C 7.378100 5.627210 5.336137 5.232291 5.557638 26 C 3.298291 2.514117 1.523572 2.534598 2.995493 27 C 3.712771 3.581058 2.532266 3.619931 3.662262 28 C 4.377271 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360855 4.392170 3.848247 4.420256 4.636865 31 C 3.670335 3.108359 2.562048 3.123348 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623704 33 H 1.081186 2.857921 3.577804 4.862023 5.900537 34 H 4.372503 2.655413 1.921994 2.478138 3.071389 35 H 4.906621 2.738083 2.167709 1.093643 2.154328 36 H 8.124328 5.740300 5.872062 4.948582 5.669588 37 H 8.617672 6.560457 6.818288 6.309476 7.041304 38 H 10.089320 8.347502 8.554438 8.272132 8.857645 39 H 8.600673 7.281863 6.932501 7.069986 7.209763 40 H 6.823243 5.136284 4.616806 4.606915 4.785966 41 H 3.998296 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011310 5.073069 4.697481 5.095205 5.350201 44 H 2.725007 1.091360 2.188057 2.814057 4.224287 45 H 3.301218 1.091477 2.176544 2.730502 4.173624 46 H 6.058087 4.217810 2.780722 2.167664 1.092422 47 H 6.834370 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719705 3.026447 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798954 24 C 5.540477 4.941876 3.762266 2.451756 2.423512 25 C 4.157281 3.762054 2.485032 3.717402 1.401554 26 C 3.860773 6.240978 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549338 10.522922 7.366382 28 C 6.123721 8.524806 7.901938 11.858105 8.746120 29 C 6.573578 8.983547 8.547984 12.907241 9.543144 30 C 5.868354 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606916 11.485193 7.761881 32 H 6.755067 7.925002 7.037824 8.875358 7.129701 33 H 5.723044 7.621140 7.213002 11.279491 8.074447 34 H 2.433737 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826265 2.738464 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032559 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901164 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772830 8.661209 13.620062 9.866841 44 H 3.380934 5.136966 5.004837 9.877474 6.125016 45 H 2.551097 3.918039 3.530338 8.123070 4.475483 46 H 2.764024 4.794099 4.184389 8.566087 5.079597 47 H 2.689798 4.480960 4.392637 9.427235 5.577713 48 H 3.434260 5.704089 5.399930 10.234570 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033058 9.074293 9.028007 7.919023 6.708087 27 C 8.699058 9.606954 9.361172 8.138796 7.053655 28 C 10.081862 10.990135 10.720332 9.476320 8.415481 29 C 10.842395 11.850326 11.706964 10.517748 9.375597 30 C 10.324176 11.431932 11.451326 10.356739 9.125766 31 C 8.970225 10.101681 10.182171 9.139735 7.877118 32 H 7.909147 8.356767 8.081571 7.312813 6.805736 33 H 9.096032 10.058644 10.111669 9.203664 8.147093 34 H 5.108783 6.001951 5.846326 4.728045 3.535719 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928620 4.249020 5.271974 5.285929 4.289771 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044766 8.667688 7.393296 6.409462 42 H 11.919848 12.916809 12.744682 11.534967 10.414695 43 H 11.054064 12.214032 12.316563 11.267983 10.004398 44 H 7.091734 8.249147 8.559216 7.780425 6.544222 45 H 5.418938 6.518988 6.815082 6.093775 4.902966 46 H 6.434933 7.421303 7.300125 6.144263 4.914780 47 H 6.773301 7.928662 8.083764 7.120452 5.809580 48 H 7.826726 8.928721 8.928239 7.816229 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629532 5.615719 6.440102 7.206115 7.217642 33 H 3.136295 3.644324 4.053022 4.054691 3.593221 34 H 3.193805 3.608973 4.993719 5.875510 5.632330 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294987 8.308511 9.595730 10.023718 9.207844 37 H 8.336876 9.143942 10.513528 11.160249 10.517624 38 H 10.053575 10.631700 12.017007 12.847744 12.383261 39 H 8.141696 8.176643 9.460173 10.594246 10.575135 40 H 5.886812 6.115972 7.455510 8.464848 8.307033 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133840 5.429307 46 H 3.321234 3.652127 4.734632 5.440588 5.223463 47 H 4.004872 4.723969 5.637177 5.958869 5.405160 48 H 2.663115 3.187379 3.925211 4.234873 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479166 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999041 4.948903 0.000000 35 H 2.827372 7.117696 4.776940 3.481404 0.000000 36 H 7.848133 8.728335 8.546191 5.224232 5.204020 37 H 9.140549 8.371126 9.278321 5.638599 6.814364 38 H 11.037097 9.115489 10.903041 7.026456 8.939471 39 H 9.435269 7.361286 9.473893 5.014786 8.079278 40 H 7.117553 6.436977 7.552935 2.747244 5.623719 41 H 3.368710 5.271321 4.201200 3.168952 4.519356 42 H 3.389584 7.988477 4.821710 6.929528 6.058658 43 H 2.135534 8.008308 4.105458 6.553393 4.570349 44 H 2.801737 5.152646 2.686771 3.638923 2.562761 45 H 4.102394 4.592407 3.791097 2.551827 3.022918 46 H 4.247166 7.396643 6.232349 2.647487 3.061983 47 H 4.426497 8.581570 6.823107 3.881603 2.514064 48 H 3.065151 7.872418 5.721185 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306569 0.000000 38 H 4.708961 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761942 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807334 10.091248 7.329150 5.426700 42 H 11.086755 12.243447 13.919484 11.570104 9.483848 43 H 9.718835 11.164149 13.134043 11.538753 9.227562 44 H 6.027985 7.105882 9.058767 8.293890 6.098511 45 H 4.823526 5.523730 7.339789 6.663905 4.587527 46 H 5.805579 6.870576 8.446514 6.371666 4.036125 47 H 5.371663 6.958684 8.857636 7.539982 5.153638 48 H 6.700756 8.106612 9.918255 8.081818 5.696859 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978340 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491017 6.396259 6.058950 4.762471 4.400698 47 H 4.892262 6.873388 5.985406 4.909546 4.820883 48 H 3.550010 5.132249 4.546226 4.414334 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898278283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2600 479. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000000120 -0.000000289 2 9 0.000000213 0.000000539 0.000000307 3 9 0.000000283 0.000000961 0.000000215 4 8 0.000000128 0.000000272 -0.000000186 5 7 0.000000273 -0.000000043 0.000000590 6 7 -0.000000116 0.000000074 0.000000529 7 7 0.000000326 0.000000159 0.000000865 8 7 -0.000000188 -0.000000087 -0.000000330 9 7 -0.000000494 -0.000001237 -0.000000724 10 6 0.000000046 -0.000000214 0.000000728 11 6 0.000000002 0.000000114 0.000000778 12 6 0.000000020 0.000000089 0.000000319 13 6 -0.000000012 0.000000305 -0.000000018 14 6 0.000000075 0.000000180 -0.000000146 15 6 0.000000081 0.000000412 -0.000000314 16 6 0.000000035 -0.000000111 0.000000013 17 6 -0.000000221 -0.000000442 -0.000000268 18 6 -0.000000008 -0.000000328 -0.000000572 19 6 -0.000000241 -0.000001183 -0.000000473 20 6 -0.000000148 -0.000000610 -0.000000427 21 6 -0.000000261 -0.000000867 -0.000000321 22 6 -0.000000308 -0.000001036 -0.000000530 23 6 -0.000000304 -0.000000949 -0.000000580 24 6 -0.000000242 -0.000000684 -0.000000413 25 6 -0.000000186 -0.000000498 -0.000000466 26 6 0.000000145 0.000000490 0.000000195 27 6 0.000000126 0.000000642 0.000000224 28 6 0.000000246 0.000000826 0.000000328 29 6 0.000000336 0.000001012 0.000000325 30 6 0.000000224 0.000000908 0.000000407 31 6 0.000000188 0.000000604 0.000000359 32 1 0.000000064 -0.000000189 0.000000770 33 1 0.000000168 0.000000366 0.000000709 34 1 -0.000000067 -0.000000119 0.000000191 35 1 0.000000071 0.000000311 -0.000000026 36 1 -0.000000254 -0.000000580 -0.000000368 37 1 -0.000000304 -0.000000917 -0.000000380 38 1 -0.000000375 -0.000001230 -0.000000506 39 1 -0.000000231 -0.000000623 -0.000000540 40 1 -0.000000125 -0.000000321 -0.000000408 41 1 0.000000133 0.000000524 0.000000083 42 1 0.000000339 0.000001186 0.000000417 43 1 0.000000297 0.000000991 0.000000444 44 1 0.000000074 0.000000170 0.000000441 45 1 0.000000079 -0.000000137 0.000000216 46 1 0.000000009 0.000000367 -0.000000420 47 1 0.000000026 0.000000397 -0.000000490 48 1 0.000000110 0.000000622 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001237 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000053 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 21 100 DE= -4.55D-12 DEPred=-2.19D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00314 0.00338 0.00411 0.00727 Eigenvalues --- 0.00870 0.00952 0.01286 0.01502 0.01663 Eigenvalues --- 0.01805 0.01905 0.02038 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02170 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02295 0.02404 Eigenvalues --- 0.02446 0.02502 0.03173 0.04591 0.04759 Eigenvalues --- 0.04876 0.05036 0.05449 0.05540 0.05598 Eigenvalues --- 0.05791 0.05923 0.06182 0.06688 0.07351 Eigenvalues --- 0.07413 0.08502 0.08718 0.09817 0.12718 Eigenvalues --- 0.14907 0.15356 0.15752 0.15899 0.15958 Eigenvalues --- 0.15987 0.16001 0.16004 0.16011 0.16016 Eigenvalues --- 0.16023 0.16100 0.16194 0.17017 0.18223 Eigenvalues --- 0.19139 0.19502 0.21004 0.21596 0.22122 Eigenvalues --- 0.22168 0.22869 0.23076 0.23486 0.23858 Eigenvalues --- 0.24120 0.24521 0.24813 0.24902 0.25036 Eigenvalues --- 0.25207 0.25299 0.25734 0.26303 0.26423 Eigenvalues --- 0.27311 0.28328 0.29529 0.30141 0.30807 Eigenvalues --- 0.32869 0.33509 0.34454 0.34497 0.34541 Eigenvalues --- 0.34696 0.34725 0.34814 0.34946 0.35350 Eigenvalues --- 0.35417 0.35452 0.35462 0.35499 0.35528 Eigenvalues --- 0.35693 0.35926 0.36004 0.36507 0.36813 Eigenvalues --- 0.39506 0.40758 0.41550 0.42095 0.42433 Eigenvalues --- 0.43046 0.43960 0.45476 0.45720 0.46736 Eigenvalues --- 0.46841 0.46932 0.47060 0.47650 0.47740 Eigenvalues --- 0.48080 0.48707 0.49466 0.51498 0.52460 Eigenvalues --- 0.53038 0.54281 0.54725 0.56861 0.59595 Eigenvalues --- 0.62631 0.68156 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.24573122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04642666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -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 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.080298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691586 2 9 0 -2.003625 10.810993 2.800689 3 9 0 2.378682 9.373282 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198614 5.093700 6 7 0 2.112950 10.926793 5.956978 7 7 0 2.706336 12.604621 4.562063 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762718 4.214042 11.975188 10 6 0 3.041598 11.794652 5.598165 11 6 0 1.484728 12.195781 4.270862 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278048 8.048581 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979418 4.694994 11.263833 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791403 10.910031 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268821 5.362949 9.014390 25 6 0 1.328929 5.935806 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902961 10.438553 2.106961 32 1 0 3.993757 11.848194 6.108826 33 1 0 0.841441 12.588986 3.495920 34 1 0 0.910508 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733397 7.070416 8.955203 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739813 11.976434 39 1 0 3.197531 4.971922 8.612786 40 1 0 1.520106 5.990002 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085922 4.832631 45 1 0 -0.256296 10.108687 6.144612 46 1 0 -0.477088 6.499358 3.636593 47 1 0 -2.252747 6.509398 3.634596 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437630 3.888980 5.596780 2.839467 0.000000 6 N 5.918182 5.188619 6.204051 3.084474 1.348401 7 N 7.623483 5.338846 5.635646 4.481765 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368708 9 N 9.343695 12.686288 13.152306 9.015060 10.156666 10 C 7.200604 5.852157 6.175058 4.054932 2.080287 11 C 6.592679 4.030838 5.232565 3.793909 1.345090 12 C 4.083423 3.011652 5.823214 2.419771 1.444009 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713124 3.807956 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522843 4.978925 5.913617 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251694 7.980688 9.156940 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719655 10.832608 6.077258 7.038136 22 C 6.070203 9.945198 11.629839 6.963834 7.947088 23 C 6.760150 10.211670 11.211526 6.766888 7.989235 24 C 6.292576 9.302960 9.906612 5.608476 7.124727 25 C 4.977727 7.983198 8.967954 4.470124 6.101114 26 C 5.258971 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587220 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149045 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984179 6.927349 6.825341 4.780878 3.122297 33 H 6.780885 3.426224 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238959 10.602544 6.042804 6.837491 37 H 4.420317 8.730397 11.362274 6.580471 7.292248 38 H 6.767612 10.808262 12.679071 7.986233 8.798268 39 H 7.118224 9.743062 9.745486 5.795160 7.449776 40 H 4.921008 7.362144 7.956821 3.617936 5.598890 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865998 4.503258 2.593943 5.987684 6.118058 43 H 7.358195 2.554326 4.507151 5.763672 5.444108 44 H 4.150889 2.309999 6.141866 3.358601 2.072825 45 H 3.490242 3.837736 6.765883 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616821 5.170677 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471175 4.877806 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165239 11.245984 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932375 0.000000 11 C 2.201813 1.320710 5.656392 11.324929 2.084822 12 C 2.429451 3.599286 3.369591 10.038921 3.468087 13 C 3.296253 4.405666 2.967811 10.007298 4.286088 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732352 6.921329 3.169734 10.357149 6.773211 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224954 7.352867 1.377458 6.859068 6.529215 19 C 8.230966 10.370656 6.482977 1.162281 9.083436 20 C 5.612494 7.850208 2.461056 5.390268 6.832284 21 C 6.527325 8.781624 3.730564 4.829838 7.703880 22 C 7.251725 9.502142 4.874921 3.508114 8.319196 23 C 7.175273 9.381410 5.086049 2.591316 8.147592 24 C 6.350466 8.512135 4.248104 3.509707 7.323564 25 C 5.516692 7.707578 2.867415 4.831874 6.624752 26 C 4.029915 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512818 4.780401 28 C 5.492101 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923189 5.425263 6.685441 13.785935 6.214373 31 C 4.914950 4.873028 5.359981 12.565628 5.439399 32 H 2.099875 2.149909 6.339072 9.630569 1.081780 33 H 3.230546 2.148194 6.152333 12.270759 3.145011 34 H 3.233825 5.008835 1.918665 8.161368 4.367766 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880994 8.917275 3.349076 7.712243 8.181606 37 H 6.897186 9.108611 4.071668 5.633648 8.099635 38 H 8.084176 10.316601 5.833856 3.489412 9.120605 39 H 6.609850 8.654925 4.888184 3.492787 7.460691 40 H 5.103473 7.185817 2.519623 5.646646 6.187475 41 H 4.193209 4.530803 4.925958 10.705738 4.579140 42 H 7.131759 6.238978 8.278719 14.917991 7.133576 43 H 6.719501 6.099585 7.446000 14.697895 6.984767 44 H 3.257112 3.959038 4.083497 10.970531 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629801 6.947295 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176626 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782269 4.812767 3.912265 4.670025 18 C 6.663250 4.379515 4.266002 3.667915 4.343603 19 C 10.363279 8.961947 8.923801 8.915195 9.256443 20 C 7.376892 5.359680 5.278815 4.930376 5.474306 21 C 8.370734 6.405237 6.525341 6.142855 6.763745 22 C 9.248895 7.484388 7.591485 7.340467 7.878834 23 C 9.245324 7.672714 7.624175 7.538422 7.927537 24 C 8.354846 6.826153 6.591797 6.594008 6.867156 25 C 7.378048 5.627188 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212143 6.624356 7.623711 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372482 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740314 5.872067 4.948581 5.669580 37 H 8.617735 6.560511 6.818319 6.309485 7.041295 38 H 10.089362 8.347541 8.554460 8.272138 8.857639 39 H 8.600590 7.281827 6.932478 7.069981 7.209778 40 H 6.823155 5.136236 4.616774 4.606909 4.785986 41 H 3.998272 3.821014 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060031 43 H 5.011319 5.073068 4.697480 5.095206 5.350198 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217813 2.780724 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468903 4.227989 0.000000 21 C 4.719709 3.026443 2.501541 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288325 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850622 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037806 8.875318 7.129676 33 H 5.723046 7.621163 7.213007 11.279474 8.074446 34 H 2.433735 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728262 4.581931 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613750 43 H 6.513482 8.772835 8.661212 13.620063 9.866844 44 H 3.380944 5.136987 5.004851 9.877480 6.125027 45 H 2.551097 3.918052 3.530347 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566094 5.079598 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028008 7.919010 6.708072 27 C 8.699071 9.606965 9.361171 8.138781 7.053638 28 C 10.081875 10.990146 10.720331 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517734 9.375583 30 C 10.324192 11.431945 11.451327 10.356727 9.125753 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909157 8.356770 8.081534 7.312737 6.805664 33 H 9.096067 10.058670 10.111657 9.203616 8.147046 34 H 5.108797 6.001963 5.846326 4.728033 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667686 7.393280 6.409445 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267972 10.004387 44 H 7.091770 8.249176 8.559223 7.780411 6.544206 45 H 5.418973 6.519017 6.815088 6.093757 4.902944 46 H 6.434927 7.421300 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206154 7.217672 33 H 3.136267 3.644280 4.052977 4.054660 3.593206 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294990 8.308512 9.595730 10.023719 9.207848 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631719 12.017025 12.847764 12.383282 39 H 8.141672 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115939 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044927 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999035 4.948877 0.000000 35 H 2.827374 7.117698 4.776946 3.481403 0.000000 36 H 7.848138 8.728324 8.546219 5.224232 5.204018 37 H 9.140578 8.371169 9.278391 5.638623 6.814374 38 H 11.037119 9.115515 10.903088 7.026474 8.939477 39 H 9.435246 7.361176 9.473814 5.014763 8.079271 40 H 7.117526 6.436870 7.552852 2.747205 5.623712 41 H 3.368710 5.271353 4.201151 3.168952 4.519356 42 H 3.389585 7.988519 4.821680 6.929527 6.058660 43 H 2.135534 8.008337 4.105456 6.553392 4.570352 44 H 2.801735 5.152644 2.686788 3.638924 2.562765 45 H 4.102391 4.592398 3.791105 2.551827 3.022912 46 H 4.247164 7.396651 6.232325 2.647492 3.061983 47 H 4.426495 8.581573 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807358 10.091266 7.329121 5.426665 42 H 11.086756 12.243473 13.919504 11.570078 9.483820 43 H 9.718840 11.164178 13.134065 11.538731 9.227538 44 H 6.028007 7.105941 9.058810 8.293859 6.098472 45 H 4.823541 5.523789 7.339831 6.663870 4.587479 46 H 5.805570 6.870565 8.446507 6.371686 4.036151 47 H 5.371650 6.958661 8.857620 7.540010 5.153673 48 H 6.700749 8.106607 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523610 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762476 4.400700 47 H 4.892259 6.873383 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546222 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899373214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2029 1026. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2973 2765. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000189 -0.000000093 2 9 0.000000171 0.000000545 0.000000295 3 9 0.000000223 0.000000996 0.000000260 4 8 0.000000051 0.000000167 -0.000000238 5 7 -0.000000091 0.000000057 0.000000452 6 7 0.000000128 -0.000000099 0.000000792 7 7 -0.000000138 0.000000163 0.000000782 8 7 -0.000000073 -0.000000134 -0.000000301 9 7 -0.000000422 -0.000001267 -0.000000663 10 6 0.000000104 -0.000000305 0.000000594 11 6 0.000000237 0.000000268 0.000000772 12 6 0.000000306 0.000000023 0.000000238 13 6 0.000000238 0.000000396 0.000000216 14 6 0.000000126 0.000000035 -0.000000108 15 6 -0.000000004 0.000000428 -0.000000283 16 6 -0.000000169 -0.000000031 -0.000000269 17 6 -0.000000097 -0.000000322 -0.000000518 18 6 -0.000000176 -0.000000548 0.000000040 19 6 -0.000000280 -0.000001192 -0.000000555 20 6 -0.000000210 -0.000000530 -0.000000464 21 6 -0.000000267 -0.000000805 -0.000000588 22 6 -0.000000238 -0.000001024 -0.000000534 23 6 -0.000000370 -0.000000921 -0.000000430 24 6 -0.000000374 -0.000000643 -0.000000621 25 6 -0.000000191 -0.000000548 -0.000000369 26 6 0.000000223 0.000000499 0.000000129 27 6 0.000000240 0.000000561 0.000000178 28 6 0.000000202 0.000000884 0.000000164 29 6 0.000000361 0.000000999 0.000000373 30 6 0.000000261 0.000000864 0.000000463 31 6 0.000000050 0.000000737 0.000000125 32 1 0.000000066 -0.000000200 0.000000794 33 1 0.000000224 0.000000359 0.000000830 34 1 -0.000000060 -0.000000074 0.000000166 35 1 0.000000104 0.000000374 -0.000000042 36 1 -0.000000166 -0.000000612 -0.000000379 37 1 -0.000000270 -0.000000870 -0.000000373 38 1 -0.000000355 -0.000001208 -0.000000485 39 1 -0.000000210 -0.000000668 -0.000000501 40 1 -0.000000132 -0.000000351 -0.000000421 41 1 0.000000104 0.000000549 0.000000142 42 1 0.000000359 0.000001176 0.000000448 43 1 0.000000294 0.000000984 0.000000462 44 1 0.000000102 0.000000143 0.000000399 45 1 -0.000000047 -0.000000047 0.000000337 46 1 0.000000066 0.000000393 -0.000000410 47 1 0.000000039 0.000000384 -0.000000506 48 1 0.000000121 0.000000606 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000055 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 21 101 DE= -2.73D-12 DEPred=-2.08D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00207 0.00301 0.00324 0.00404 0.00736 Eigenvalues --- 0.00868 0.00957 0.01289 0.01492 0.01661 Eigenvalues --- 0.01805 0.01905 0.02037 0.02077 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02183 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02292 0.02295 0.02408 Eigenvalues --- 0.02444 0.02502 0.03178 0.04603 0.04754 Eigenvalues --- 0.04881 0.05028 0.05459 0.05550 0.05600 Eigenvalues --- 0.05736 0.05959 0.06209 0.06688 0.07393 Eigenvalues --- 0.07426 0.08501 0.08735 0.09825 0.12714 Eigenvalues --- 0.14930 0.15355 0.15823 0.15899 0.15961 Eigenvalues --- 0.15988 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16025 0.16102 0.16212 0.17006 0.18316 Eigenvalues --- 0.19118 0.19519 0.20988 0.21665 0.22125 Eigenvalues --- 0.22245 0.22903 0.23069 0.23482 0.23851 Eigenvalues --- 0.24125 0.24539 0.24813 0.24908 0.25036 Eigenvalues --- 0.25205 0.25295 0.25732 0.26296 0.26430 Eigenvalues --- 0.27297 0.28323 0.29532 0.30168 0.30805 Eigenvalues --- 0.32897 0.33498 0.34454 0.34503 0.34543 Eigenvalues --- 0.34696 0.34747 0.34812 0.34946 0.35353 Eigenvalues --- 0.35417 0.35449 0.35462 0.35498 0.35529 Eigenvalues --- 0.35692 0.35929 0.36009 0.36532 0.36907 Eigenvalues --- 0.39528 0.40789 0.41579 0.42167 0.42437 Eigenvalues --- 0.43022 0.44011 0.45474 0.45726 0.46734 Eigenvalues --- 0.46869 0.46931 0.47149 0.47652 0.47741 Eigenvalues --- 0.48079 0.48702 0.49416 0.51525 0.52563 Eigenvalues --- 0.52893 0.54297 0.54650 0.56886 0.59627 Eigenvalues --- 0.62682 0.68281 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.87443892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07093567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 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3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03481 0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14695 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 -0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07531 D48 -0.01420 -0.00000 0.00000 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0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000020 0.000004 NO Predicted change in Energy=-1.012288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974937 6.691586 2 9 0 -2.003626 10.810986 2.800688 3 9 0 2.378692 9.373295 -0.043535 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198617 5.093701 6 7 0 2.112956 10.926790 5.956964 7 7 0 2.706314 12.604642 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762713 4.214033 11.975186 10 6 0 3.041594 11.794660 5.598151 11 6 0 1.484704 12.195798 4.270873 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339799 4.376190 15 6 0 -1.360900 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694986 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815828 5.791431 10.910035 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268803 5.362913 9.014385 25 6 0 1.328914 5.935773 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728451 0.660367 29 6 0 0.325421 10.512478 0.051788 30 6 0 -0.793235 10.871531 0.796052 31 6 0 -0.902959 10.438551 2.106961 32 1 0 3.993759 11.848202 6.108801 33 1 0 0.841406 12.589010 3.495945 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211838 8.971954 4.139192 36 1 0 -2.733394 7.070423 8.955205 37 1 0 -1.028015 6.773335 10.479557 38 1 0 0.624587 5.739864 11.976440 39 1 0 3.197502 4.971861 8.612779 40 1 0 1.520080 5.989946 7.106784 41 1 0 1.956582 8.684925 2.416849 42 1 0 0.447561 10.832061 -0.976953 43 1 0 -1.582525 11.482808 0.372539 44 1 0 -0.939807 11.085912 4.832635 45 1 0 -0.256296 10.108681 6.144615 46 1 0 -0.477077 6.499356 3.636592 47 1 0 -2.252737 6.509388 3.634592 48 1 0 -1.361420 7.422659 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437623 3.888977 5.596777 2.839474 0.000000 6 N 5.918184 5.188616 6.204028 3.084469 1.348401 7 N 7.623475 5.338837 5.635644 4.481778 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368712 9 N 9.343694 12.686287 13.152307 9.015059 10.156673 10 C 7.200603 5.852150 6.175036 4.054934 2.080286 11 C 6.592667 4.030831 5.232577 3.793925 1.345090 12 C 4.083415 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953833 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328847 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330350 19 C 8.184337 11.569830 12.251694 7.980686 9.156946 20 C 3.980199 7.628676 9.475721 4.753256 6.040097 21 C 4.696307 8.719643 10.832600 6.077247 7.038115 22 C 6.070203 9.945188 11.629832 6.963824 7.947072 23 C 6.760149 10.211669 11.211527 6.766886 7.989240 24 C 6.292574 9.302966 9.906622 5.608485 7.124753 25 C 4.977725 7.983205 8.967965 4.470135 6.101141 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587221 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712972 31 C 5.597729 1.353304 4.065543 3.683143 3.682947 32 H 7.984183 6.927341 6.825309 4.780876 3.122297 33 H 6.780867 3.426216 5.023146 4.279775 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837483 37 H 4.420317 8.730377 11.362259 6.580453 7.292209 38 H 6.767613 10.808247 12.679058 7.986219 8.798240 39 H 7.118222 9.743075 9.745504 5.795177 7.449818 40 H 4.921005 7.362159 7.956842 3.617962 5.598940 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444103 44 H 4.150874 2.310001 6.141867 3.358601 2.072824 45 H 3.490235 3.837739 6.765882 2.723381 2.041691 46 H 4.206342 4.649649 5.473416 2.616816 5.170677 47 H 3.463875 4.388758 6.571204 3.937270 5.953896 48 H 4.608626 3.471176 4.877810 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418965 0.000000 9 N 9.165250 11.246007 7.628085 0.000000 10 C 1.320725 1.357187 5.721061 9.932397 0.000000 11 C 2.201814 1.320710 5.656399 11.324943 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286084 14 C 4.603638 5.889727 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169731 10.357144 6.773208 16 C 4.700311 6.420542 1.303961 8.888597 5.971335 17 C 6.012183 8.027272 2.305312 7.756419 7.328324 18 C 5.224960 7.352871 1.377458 6.859067 6.529224 19 C 8.230977 10.370676 6.482976 1.162281 9.083457 20 C 5.612503 7.850218 2.461056 5.390268 6.832296 21 C 6.527311 8.781607 3.730561 4.829838 7.703868 22 C 7.251715 9.502131 4.874919 3.508114 8.319189 23 C 7.175284 9.381428 5.086048 2.591316 8.147611 24 C 6.350499 8.512180 4.248105 3.509706 7.323608 25 C 5.516726 7.707620 2.867417 4.831874 6.624795 26 C 4.029903 4.367322 4.424534 11.343387 4.657591 27 C 4.405100 4.470040 5.182395 11.512817 4.780385 28 C 5.492081 5.049190 6.531706 12.827137 5.631157 29 C 6.183692 5.512567 7.205238 13.915919 6.307434 30 C 5.923176 5.425253 6.685441 13.785934 6.214357 31 C 4.914941 4.873021 5.359981 12.565627 5.439387 32 H 2.099875 2.149909 6.339085 9.630597 1.081780 33 H 3.230547 2.148194 6.152339 12.270771 3.145010 34 H 3.233824 5.008849 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880998 8.917269 3.349076 7.712241 8.181609 37 H 6.897154 9.108571 4.071663 5.633649 8.099602 38 H 8.084153 10.316575 5.833853 3.489413 9.120584 39 H 6.609900 8.654992 4.888187 3.492786 7.460756 40 H 5.103530 7.185885 2.519628 5.646646 6.187543 41 H 4.193189 4.530808 4.925960 10.705737 4.579125 42 H 7.131740 6.238968 8.278720 14.917990 7.133554 43 H 6.719490 6.099572 7.445999 14.697894 6.984751 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513537 4.184655 2.758889 9.213841 3.743958 46 H 5.629793 6.947301 2.986552 9.629676 6.653495 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079511 6.931706 4.176624 11.319176 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204851 4.782260 4.812765 3.912265 4.670029 18 C 6.663250 4.379510 4.266000 3.667915 4.343604 19 C 10.363292 8.961945 8.923799 8.915193 9.256438 20 C 7.376895 5.359675 5.278813 4.930374 5.474304 21 C 8.370713 6.405215 6.525329 6.142851 6.763748 22 C 9.248880 7.484370 7.591475 7.340464 7.878835 23 C 9.245334 7.672711 7.624173 7.538420 7.927533 24 C 8.354881 6.826165 6.591804 6.594008 6.867148 25 C 7.378082 5.627202 5.336131 5.232289 5.557640 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712765 3.581058 2.532266 3.619931 3.662261 28 C 4.377267 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360857 4.392170 3.848246 4.420255 4.636863 31 C 3.670336 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212137 6.624356 7.623706 33 H 1.081186 2.857921 3.577798 4.862021 5.900531 34 H 4.372496 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124333 5.740305 5.872064 4.948582 5.669585 37 H 8.617692 6.560475 6.818298 6.309478 7.041301 38 H 10.089333 8.347515 8.554445 8.272134 8.857642 39 H 8.600645 7.281851 6.932493 7.069983 7.209767 40 H 6.823213 5.136268 4.616794 4.606912 4.785972 41 H 3.998288 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172839 6.060034 43 H 5.011314 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058081 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959488 12.726233 9.090406 31 C 4.526731 6.850619 6.606917 11.485192 7.761881 32 H 6.755065 7.924999 7.037818 8.875345 7.129693 33 H 5.723044 7.621147 7.213003 11.279485 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772832 8.661210 13.620062 9.866841 44 H 3.380937 5.136973 5.004842 9.877476 6.125019 45 H 2.551097 3.918043 3.530341 8.123072 4.475485 46 H 2.764024 4.794097 4.184389 8.566088 5.079597 47 H 2.689798 4.480957 4.392636 9.427235 5.577712 48 H 3.434259 5.704087 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033062 9.074296 9.028007 7.919017 6.708081 27 C 8.699062 9.606957 9.361170 8.138790 7.053648 28 C 10.081866 10.990138 10.720331 9.476314 8.415475 29 C 10.842399 11.850329 11.706963 10.517742 9.375592 30 C 10.324181 11.431936 11.451326 10.356734 9.125761 31 C 8.970230 10.101686 10.182171 9.139730 7.877113 32 H 7.909150 8.356768 8.081559 7.312787 6.805712 33 H 9.096042 10.058652 10.111665 9.203647 8.147077 34 H 5.108787 6.001954 5.846325 4.728040 3.535712 35 H 6.800743 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044768 8.667686 7.393289 6.409456 42 H 11.919852 12.916813 12.744681 11.534961 10.414690 43 H 11.054069 12.214036 12.316563 11.267979 10.004394 44 H 7.091746 8.249156 8.559218 7.780420 6.544217 45 H 5.418949 6.518997 6.815084 6.093769 4.902959 46 H 6.434931 7.421302 7.300126 6.144267 4.914784 47 H 6.773296 7.928658 8.083765 7.120457 5.809585 48 H 7.826724 8.928720 8.928240 7.816231 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615728 6.440114 7.206127 7.217652 33 H 3.136286 3.644310 4.053007 4.054682 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336885 9.143950 10.513536 11.160258 10.517633 38 H 10.053582 10.631705 12.017012 12.847750 12.383267 39 H 8.141687 8.176633 9.460163 10.594236 10.575127 40 H 5.886801 6.115960 7.455499 8.464837 8.307023 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652125 4.734629 5.440586 5.223460 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925209 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479173 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948894 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728332 8.546200 5.224231 5.204020 37 H 9.140558 8.371140 9.278344 5.638606 6.814367 38 H 11.037104 9.115498 10.903055 7.026461 8.939473 39 H 9.435260 7.361249 9.473866 5.014777 8.079275 40 H 7.117544 6.436942 7.552907 2.747230 5.623716 41 H 3.368710 5.271330 4.201184 3.168953 4.519356 42 H 3.389584 7.988490 4.821701 6.929528 6.058658 43 H 2.135534 8.008318 4.105458 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592404 3.791100 2.551827 3.022916 46 H 4.247164 7.396644 6.232340 2.647488 3.061983 47 H 4.426496 8.581570 6.823104 3.881604 2.514065 48 H 3.065149 7.872422 5.721178 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807341 10.091253 7.329139 5.426688 42 H 11.086756 12.243456 13.919490 11.570094 9.483838 43 H 9.718837 11.164159 13.134050 11.538745 9.227553 44 H 6.027993 7.105902 9.058781 8.293879 6.098497 45 H 4.823531 5.523750 7.339802 6.663893 4.587511 46 H 5.805577 6.870573 8.446511 6.371672 4.036132 47 H 5.371659 6.958676 8.857629 7.539989 5.153647 48 H 6.700754 8.106610 9.918253 8.081821 5.696863 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762471 4.400699 47 H 4.892261 6.873387 5.985405 4.909548 4.820882 48 H 3.550010 5.132247 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898919966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3329 1987. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000145 -0.000000267 2 9 0.000000176 0.000000552 0.000000318 3 9 0.000000284 0.000000957 0.000000233 4 8 0.000000078 0.000000201 -0.000000011 5 7 0.000000130 -0.000000056 0.000000613 6 7 -0.000000025 -0.000000018 0.000000433 7 7 0.000000354 0.000000095 0.000000928 8 7 -0.000000113 -0.000000125 -0.000000312 9 7 -0.000000449 -0.000001258 -0.000000686 10 6 0.000000053 -0.000000066 0.000000734 11 6 0.000000074 0.000000137 0.000000751 12 6 0.000000021 0.000000088 0.000000343 13 6 0.000000001 0.000000249 0.000000032 14 6 0.000000031 0.000000259 -0.000000125 15 6 0.000000075 0.000000414 -0.000000333 16 6 0.000000060 -0.000000067 -0.000000100 17 6 -0.000000231 -0.000000435 -0.000000270 18 6 -0.000000112 -0.000000333 -0.000000505 19 6 -0.000000278 -0.000001174 -0.000000511 20 6 -0.000000175 -0.000000617 -0.000000361 21 6 -0.000000273 -0.000000853 -0.000000342 22 6 -0.000000353 -0.000001018 -0.000000485 23 6 -0.000000294 -0.000000952 -0.000000558 24 6 -0.000000192 -0.000000707 -0.000000463 25 6 -0.000000177 -0.000000506 -0.000000480 26 6 0.000000141 0.000000506 0.000000208 27 6 0.000000139 0.000000644 0.000000195 28 6 0.000000242 0.000000850 0.000000309 29 6 0.000000296 0.000000999 0.000000354 30 6 0.000000256 0.000000898 0.000000376 31 6 0.000000238 0.000000615 0.000000348 32 1 0.000000031 -0.000000204 0.000000758 33 1 0.000000145 0.000000370 0.000000703 34 1 -0.000000018 -0.000000022 -0.000000022 35 1 0.000000064 0.000000294 -0.000000026 36 1 -0.000000209 -0.000000564 -0.000000408 37 1 -0.000000272 -0.000000912 -0.000000389 38 1 -0.000000366 -0.000001222 -0.000000500 39 1 -0.000000224 -0.000000638 -0.000000535 40 1 -0.000000131 -0.000000320 -0.000000415 41 1 0.000000149 0.000000515 0.000000090 42 1 0.000000340 0.000001187 0.000000424 43 1 0.000000300 0.000000990 0.000000453 44 1 0.000000078 0.000000160 0.000000423 45 1 0.000000039 -0.000000132 0.000000240 46 1 0.000000019 0.000000351 -0.000000414 47 1 0.000000029 0.000000403 -0.000000485 48 1 0.000000107 0.000000611 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000034 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 21 102 DE= -3.18D-11 DEPred=-1.01D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00205 0.00314 0.00328 0.00404 0.00728 Eigenvalues --- 0.00867 0.00953 0.01287 0.01500 0.01664 Eigenvalues --- 0.01805 0.01905 0.02036 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02296 0.02402 Eigenvalues --- 0.02444 0.02502 0.03179 0.04596 0.04761 Eigenvalues --- 0.04868 0.05033 0.05451 0.05541 0.05598 Eigenvalues --- 0.05791 0.05925 0.06177 0.06688 0.07370 Eigenvalues --- 0.07420 0.08506 0.08743 0.09825 0.12719 Eigenvalues --- 0.14906 0.15356 0.15791 0.15900 0.15959 Eigenvalues --- 0.15988 0.16001 0.16004 0.16010 0.16017 Eigenvalues --- 0.16024 0.16099 0.16206 0.17020 0.18232 Eigenvalues --- 0.19170 0.19511 0.21035 0.21599 0.22122 Eigenvalues --- 0.22194 0.22884 0.23076 0.23487 0.23850 Eigenvalues --- 0.24125 0.24536 0.24814 0.24905 0.25036 Eigenvalues --- 0.25212 0.25307 0.25736 0.26307 0.26446 Eigenvalues --- 0.27318 0.28323 0.29532 0.30162 0.30812 Eigenvalues --- 0.32897 0.33488 0.34454 0.34499 0.34543 Eigenvalues --- 0.34695 0.34729 0.34818 0.34951 0.35351 Eigenvalues --- 0.35417 0.35449 0.35462 0.35498 0.35528 Eigenvalues --- 0.35693 0.35930 0.36006 0.36511 0.36846 Eigenvalues --- 0.39502 0.40832 0.41550 0.42123 0.42438 Eigenvalues --- 0.43030 0.43974 0.45476 0.45714 0.46720 Eigenvalues --- 0.46859 0.46932 0.47100 0.47649 0.47741 Eigenvalues --- 0.48079 0.48710 0.49422 0.51466 0.52465 Eigenvalues --- 0.52983 0.54283 0.54713 0.56873 0.59632 Eigenvalues --- 0.62718 0.68268 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.21838513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04915115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00002 -0.00002 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 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-3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-9.374900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378682 9.373282 -0.043541 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956979 7 7 0 2.706338 12.604618 4.562064 8 7 0 -0.487937 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975187 10 6 0 3.041599 11.794650 5.598166 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694995 11.263833 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791403 10.910031 23 6 0 2.015231 5.285475 10.389868 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848191 6.108827 33 1 0 0.841443 12.588985 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070414 8.955202 37 1 0 -1.028042 6.773278 10.479552 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971925 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085922 4.832631 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437631 3.888981 5.596781 2.839468 0.000000 6 N 5.918183 5.188620 6.204051 3.084475 1.348401 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368707 9 N 9.343695 12.686288 13.152305 9.015059 10.156663 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232564 3.793908 1.345090 12 C 4.083425 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913617 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077257 7.038135 22 C 6.070202 9.945198 11.629839 6.963833 7.947087 23 C 6.760150 10.211670 11.211525 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983197 8.967953 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927350 6.825341 4.780877 3.122297 33 H 6.780887 3.426225 5.023110 4.279751 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730398 11.362274 6.580471 7.292248 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745485 5.795158 7.449772 40 H 4.921008 7.362143 7.956820 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490243 3.837736 6.765883 2.723381 2.041690 46 H 4.206334 4.649649 5.473412 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165235 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932371 0.000000 11 C 2.201813 1.320710 5.656391 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468087 13 C 3.296253 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732352 6.921328 3.169734 10.357149 6.773211 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370652 6.482977 1.162281 9.083432 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527324 8.781622 3.730564 4.829838 7.703878 22 C 7.251723 9.502140 4.874921 3.508114 8.319194 23 C 7.175270 9.381407 5.086049 2.591316 8.147589 24 C 6.350463 8.512131 4.248104 3.509707 7.323559 25 C 5.516689 7.707574 2.867415 4.831874 6.624748 26 C 4.029916 4.367324 4.424533 11.343387 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780400 28 C 5.492102 5.049193 6.531704 12.827136 5.631177 29 C 6.183710 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339071 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008834 1.918664 8.161366 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880994 8.917276 3.349076 7.712243 8.181607 37 H 6.897186 9.108611 4.071668 5.633648 8.099635 38 H 8.084174 10.316599 5.833856 3.489412 9.120604 39 H 6.609846 8.654920 4.888184 3.492787 7.460685 40 H 5.103469 7.185813 2.519623 5.646646 6.187471 41 H 4.193209 4.530802 4.925958 10.705736 4.579139 42 H 7.131760 6.238978 8.278719 14.917990 7.133576 43 H 6.719502 6.099586 7.446000 14.697894 6.984768 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629801 6.947294 2.986556 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363276 8.961946 8.923800 8.915195 9.256443 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245321 7.672713 7.624175 7.538422 7.927537 24 C 8.354843 6.826151 6.591795 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740315 5.872067 4.948581 5.669579 37 H 8.617735 6.560511 6.818319 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600586 7.281824 6.932477 7.069981 7.209779 40 H 6.823151 5.136234 4.616772 4.606909 4.785986 41 H 3.998271 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232394 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983548 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037805 8.875313 7.129674 33 H 5.723046 7.621163 7.213007 11.279472 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581931 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380945 5.136988 5.004851 9.877479 6.125027 45 H 2.551098 3.918053 3.530347 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842409 11.850338 11.706962 10.517733 9.375582 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909156 8.356767 8.081530 7.312732 6.805660 33 H 9.096066 10.058668 10.111654 9.203613 8.147043 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418973 6.519017 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206154 7.217673 33 H 3.136267 3.644279 4.052976 4.054660 3.593207 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141670 8.176615 9.460145 10.594219 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546220 5.224232 5.204019 37 H 9.140578 8.371168 9.278391 5.638622 6.814374 38 H 11.037118 9.115513 10.903087 7.026473 8.939477 39 H 9.435245 7.361170 9.473810 5.014762 8.079271 40 H 7.117525 6.436866 7.552849 2.747203 5.623711 41 H 3.368710 5.271352 4.201150 3.168952 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105457 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102392 4.592398 3.791105 2.551827 3.022911 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807358 10.091265 7.329119 5.426663 42 H 11.086757 12.243473 13.919504 11.570077 9.483819 43 H 9.718841 11.164178 13.134065 11.538730 9.227537 44 H 6.028009 7.105941 9.058810 8.293857 6.098470 45 H 4.823542 5.523789 7.339831 6.663869 4.587477 46 H 5.805570 6.870566 8.446508 6.371687 4.036152 47 H 5.371649 6.958661 8.857620 7.540010 5.153674 48 H 6.700749 8.106607 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899695713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000182 -0.000000107 2 9 0.000000150 0.000000551 0.000000315 3 9 0.000000228 0.000000992 0.000000268 4 8 0.000000032 0.000000146 -0.000000124 5 7 -0.000000072 -0.000000018 0.000000530 6 7 0.000000104 -0.000000137 0.000000717 7 7 -0.000000023 0.000000090 0.000000909 8 7 -0.000000028 -0.000000167 -0.000000287 9 7 -0.000000448 -0.000001251 -0.000000687 10 6 0.000000097 -0.000000157 0.000000523 11 6 0.000000230 0.000000313 0.000000725 12 6 0.000000257 0.000000058 0.000000264 13 6 0.000000194 0.000000317 0.000000191 14 6 0.000000108 0.000000104 -0.000000110 15 6 -0.000000004 0.000000429 -0.000000303 16 6 -0.000000142 -0.000000020 -0.000000265 17 6 -0.000000122 -0.000000342 -0.000000480 18 6 -0.000000206 -0.000000502 -0.000000044 19 6 -0.000000092 -0.000001306 -0.000000379 20 6 -0.000000204 -0.000000551 -0.000000411 21 6 -0.000000284 -0.000000795 -0.000000592 22 6 -0.000000412 -0.000000947 -0.000000466 23 6 -0.000000410 -0.000000896 -0.000000503 24 6 -0.000000305 -0.000000658 -0.000000748 25 6 -0.000000236 -0.000000516 -0.000000412 26 6 0.000000197 0.000000511 0.000000142 27 6 0.000000228 0.000000580 0.000000165 28 6 0.000000216 0.000000886 0.000000175 29 6 0.000000336 0.000000994 0.000000387 30 6 0.000000274 0.000000867 0.000000431 31 6 0.000000114 0.000000705 0.000000154 32 1 0.000000039 -0.000000219 0.000000786 33 1 0.000000189 0.000000369 0.000000802 34 1 -0.000000040 -0.000000027 0.000000056 35 1 0.000000097 0.000000358 -0.000000042 36 1 -0.000000158 -0.000000592 -0.000000404 37 1 -0.000000242 -0.000000872 -0.000000374 38 1 -0.000000333 -0.000001206 -0.000000455 39 1 -0.000000188 -0.000000698 -0.000000503 40 1 -0.000000133 -0.000000364 -0.000000410 41 1 0.000000117 0.000000541 0.000000136 42 1 0.000000356 0.000001180 0.000000444 43 1 0.000000293 0.000000984 0.000000464 44 1 0.000000098 0.000000142 0.000000399 45 1 -0.000000042 -0.000000064 0.000000330 46 1 0.000000065 0.000000378 -0.000000406 47 1 0.000000044 0.000000392 -0.000000501 48 1 0.000000119 0.000000602 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000055 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 21 103 DE= 5.64D-11 DEPred=-9.37D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00205 0.00299 0.00329 0.00411 0.00744 Eigenvalues --- 0.00867 0.00961 0.01291 0.01492 0.01660 Eigenvalues --- 0.01805 0.01905 0.02037 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02183 0.02195 Eigenvalues --- 0.02205 0.02210 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02292 0.02296 0.02410 Eigenvalues --- 0.02444 0.02501 0.03172 0.04602 0.04752 Eigenvalues --- 0.04883 0.05033 0.05465 0.05550 0.05598 Eigenvalues --- 0.05707 0.05974 0.06220 0.06686 0.07375 Eigenvalues --- 0.07441 0.08496 0.08733 0.09824 0.12713 Eigenvalues --- 0.14901 0.15345 0.15840 0.15898 0.15960 Eigenvalues --- 0.15988 0.16000 0.16004 0.16012 0.16017 Eigenvalues --- 0.16024 0.16102 0.16218 0.17013 0.18320 Eigenvalues --- 0.19085 0.19514 0.20930 0.21663 0.22119 Eigenvalues --- 0.22251 0.22888 0.23068 0.23485 0.23846 Eigenvalues --- 0.24118 0.24537 0.24809 0.24906 0.25035 Eigenvalues --- 0.25210 0.25302 0.25732 0.26311 0.26422 Eigenvalues --- 0.27281 0.28324 0.29531 0.30181 0.30807 Eigenvalues --- 0.32929 0.33519 0.34453 0.34500 0.34526 Eigenvalues --- 0.34667 0.34705 0.34775 0.34953 0.35351 Eigenvalues --- 0.35417 0.35455 0.35463 0.35498 0.35529 Eigenvalues --- 0.35693 0.35931 0.36011 0.36440 0.36905 Eigenvalues --- 0.39581 0.40919 0.41553 0.42315 0.42458 Eigenvalues --- 0.43014 0.44099 0.45436 0.45618 0.46728 Eigenvalues --- 0.46902 0.46930 0.47146 0.47647 0.47731 Eigenvalues --- 0.48079 0.48752 0.49378 0.51482 0.52432 Eigenvalues --- 0.52915 0.54290 0.54643 0.56877 0.59615 Eigenvalues --- 0.62706 0.68139 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.07337913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05189620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.767252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974937 6.691585 2 9 0 -2.003626 10.810984 2.800688 3 9 0 2.378695 9.373300 -0.043534 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113418 11.198617 5.093701 6 7 0 2.112957 10.926788 5.956960 7 7 0 2.706307 12.604648 4.562067 8 7 0 -0.487936 7.381305 6.489929 9 7 0 3.762711 4.214031 11.975187 10 6 0 3.041592 11.794662 5.598148 11 6 0 1.484697 12.195803 4.270877 12 6 0 -0.111032 10.433425 5.112744 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339797 4.376188 15 6 0 -1.360898 7.115034 3.454434 16 6 0 -1.473501 7.892409 5.806007 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033492 7.768709 19 6 0 2.979412 4.694984 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114462 6.364964 10.059893 22 6 0 0.815832 5.791442 10.910036 23 6 0 2.015226 5.285468 10.389869 24 6 0 2.268797 5.362900 9.014384 25 6 0 1.328908 5.935761 8.172654 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292596 9.728455 0.660368 29 6 0 0.325422 10.512480 0.051789 30 6 0 -0.793234 10.871532 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993758 11.848203 6.108795 33 1 0 0.841396 12.589018 3.495953 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211838 8.971951 4.139190 36 1 0 -2.733393 7.070424 8.955205 37 1 0 -1.028005 6.773356 10.479559 38 1 0 0.624595 5.739885 11.976443 39 1 0 3.197492 4.971839 8.612777 40 1 0 1.520070 5.989925 7.106781 41 1 0 1.956584 8.684928 2.416849 42 1 0 0.447563 10.832065 -0.976952 43 1 0 -1.582525 11.482808 0.372540 44 1 0 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6.328845 9.522846 4.978924 5.913608 18 C 2.540977 6.344311 8.776017 4.075627 5.330349 19 C 8.184337 11.569830 12.251696 7.980688 9.156948 20 C 3.980199 7.628675 9.475722 4.753257 6.040096 21 C 4.696307 8.719639 10.832597 6.077244 7.038107 22 C 6.070203 9.945184 11.629830 6.963822 7.947066 23 C 6.760149 10.211668 11.211529 6.766887 7.989242 24 C 6.292574 9.302969 9.906627 5.608489 7.124762 25 C 4.977725 7.983208 8.967970 4.470140 6.101151 26 C 5.258969 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587221 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917963 2.342494 3.607040 4.794257 4.712971 31 C 5.597728 1.353304 4.065543 3.683143 3.682945 32 H 7.984183 6.927338 6.825301 4.780875 3.122297 33 H 6.780861 3.426214 5.023156 4.279782 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221738 35 H 2.841471 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238952 10.602546 6.042802 6.837480 37 H 4.420318 8.730369 11.362253 6.580447 7.292193 38 H 6.767613 10.808242 12.679055 7.986215 8.798229 39 H 7.118221 9.743081 9.745512 5.795184 7.449833 40 H 4.921004 7.362166 7.956850 3.617972 5.598957 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118051 43 H 7.358191 2.554325 4.507151 5.763673 5.444101 44 H 4.150870 2.310000 6.141867 3.358601 2.072824 45 H 3.490232 3.837740 6.765882 2.723381 2.041691 46 H 4.206343 4.649650 5.473419 2.616816 5.170677 47 H 3.463877 4.388758 6.571205 3.937270 5.953896 48 H 4.608627 3.471178 4.877811 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418968 0.000000 9 N 9.165253 11.246012 7.628085 0.000000 10 C 1.320725 1.357187 5.721063 9.932402 0.000000 11 C 2.201813 1.320710 5.656400 11.324947 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889728 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027270 2.305312 7.756419 7.328323 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230980 10.370681 6.482977 1.162281 9.083462 20 C 5.612504 7.850219 2.461056 5.390268 6.832298 21 C 6.527304 8.781599 3.730560 4.829839 7.703860 22 C 7.251709 9.502125 4.874918 3.508114 8.319184 23 C 7.175286 9.381432 5.086048 2.591316 8.147615 24 C 6.350510 8.512194 4.248106 3.509706 7.323621 25 C 5.516737 7.707634 2.867418 4.831874 6.624809 26 C 4.029899 4.367322 4.424534 11.343388 4.657588 27 C 4.405094 4.470042 5.182395 11.512819 4.780381 28 C 5.492074 5.049190 6.531707 12.827139 5.631152 29 C 6.183686 5.512566 7.205238 13.915921 6.307430 30 C 5.923172 5.425251 6.685441 13.785935 6.214353 31 C 4.914937 4.873019 5.359981 12.565628 5.439384 32 H 2.099874 2.149909 6.339087 9.630603 1.081780 33 H 3.230547 2.148194 6.152340 12.270775 3.145010 34 H 3.233823 5.008853 1.918667 8.161367 4.367774 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880998 8.917266 3.349076 7.712240 8.181608 37 H 6.897140 9.108554 4.071661 5.633650 8.099587 38 H 8.084143 10.316563 5.833852 3.489413 9.120573 39 H 6.609917 8.655015 4.888188 3.492786 7.460778 40 H 5.103550 7.185908 2.519630 5.646647 6.187566 41 H 4.193182 4.530811 4.925961 10.705739 4.579121 42 H 7.131735 6.238967 8.278720 14.917992 7.133549 43 H 6.719486 6.099569 7.445999 14.697895 6.984747 44 H 3.257116 3.959032 4.083492 10.970527 4.115810 45 H 2.513539 4.184655 2.758888 9.213841 3.743960 46 H 5.629791 6.947304 2.986551 9.629676 6.653495 47 H 6.630694 7.912302 3.468100 10.536594 7.734313 48 H 6.079508 6.931708 4.176624 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965417 2.519398 1.503142 2.479292 17 C 7.204848 4.782257 4.812764 3.912265 4.670031 18 C 6.663249 4.379508 4.265999 3.667915 4.343604 19 C 10.363295 8.961945 8.923800 8.915194 9.256439 20 C 7.376896 5.359673 5.278812 4.930375 5.474305 21 C 8.370705 6.405207 6.525325 6.142850 6.763749 22 C 9.248873 7.484363 7.591471 7.340463 7.878836 23 C 9.245337 7.672711 7.624173 7.538420 7.927533 24 C 8.354892 6.826171 6.591807 6.594009 6.867146 25 C 7.378094 5.627208 5.336135 5.232290 5.557638 26 C 3.298291 2.514117 1.523572 2.534598 2.995493 27 C 3.712769 3.581058 2.532266 3.619931 3.662262 28 C 4.377270 4.721314 3.806759 4.767250 4.655943 29 C 4.688092 5.080355 4.350369 5.121805 5.095519 30 C 4.360857 4.392170 3.848246 4.420255 4.636864 31 C 3.670336 3.108359 2.562048 3.123347 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623704 33 H 1.081186 2.857921 3.577802 4.862023 5.900536 34 H 4.372500 2.655413 1.921994 2.478138 3.071389 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124329 5.740301 5.872063 4.948582 5.669587 37 H 8.617676 6.560461 6.818291 6.309476 7.041303 38 H 10.089321 8.347505 8.554440 8.272132 8.857645 39 H 8.600663 7.281860 6.932499 7.069985 7.209764 40 H 6.823234 5.136280 4.616803 4.606915 4.785968 41 H 3.998293 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011312 5.073069 4.697480 5.095205 5.350200 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167664 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719705 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403748 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941876 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860773 6.240978 5.751540 10.288325 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366382 28 C 6.123721 8.524806 7.901937 11.858105 8.746119 29 C 6.573578 8.983547 8.547984 12.907241 9.543144 30 C 5.868354 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606916 11.485193 7.761880 32 H 6.755065 7.925000 7.037820 8.875351 7.129696 33 H 5.723044 7.621143 7.213002 11.279488 8.074446 34 H 2.433737 4.182067 3.166857 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646854 2.672975 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777952 4.032559 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136969 5.004839 9.877475 6.125017 45 H 2.551097 3.918040 3.530339 8.123071 4.475483 46 H 2.764024 4.794098 4.184389 8.566088 5.079597 47 H 2.689798 4.480959 4.392637 9.427236 5.577713 48 H 3.434260 5.704089 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074293 9.028007 7.919021 6.708085 27 C 8.699059 9.606955 9.361172 8.138794 7.053653 28 C 10.081863 10.990136 10.720332 9.476319 8.415479 29 C 10.842396 11.850327 11.706963 10.517746 9.375596 30 C 10.324177 11.431933 11.451326 10.356738 9.125764 31 C 8.970226 10.101682 10.182171 9.139734 7.877117 32 H 7.909144 8.356763 8.081564 7.312802 6.805726 33 H 9.096033 10.058645 10.111667 9.203658 8.147088 34 H 5.108784 6.001952 5.846325 4.728044 3.535717 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289771 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044767 8.667688 7.393294 6.409461 42 H 11.919849 12.916810 12.744682 11.534966 10.414694 43 H 11.054065 12.214033 12.316563 11.267982 10.004397 44 H 7.091738 8.249149 8.559217 7.780424 6.544221 45 H 5.418940 6.518990 6.815083 6.093774 4.902964 46 H 6.434932 7.421304 7.300125 6.144264 4.914781 47 H 6.773300 7.928662 8.083765 7.120454 5.809582 48 H 7.826725 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217647 33 H 3.136292 3.644319 4.053017 4.054689 3.593221 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207845 37 H 8.336878 9.143943 10.513530 11.160251 10.517626 38 H 10.053577 10.631701 12.017008 12.847745 12.383262 39 H 8.141694 8.176641 9.460171 10.594244 10.575133 40 H 5.886809 6.115969 7.455508 8.464845 8.307030 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978567 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321234 3.652127 4.734631 5.440588 5.223462 47 H 4.004872 4.723969 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925211 4.234873 3.848258 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999040 4.948900 0.000000 35 H 2.827372 7.117696 4.776941 3.481404 0.000000 36 H 7.848134 8.728332 8.546194 5.224232 5.204020 37 H 9.140551 8.371126 9.278326 5.638601 6.814364 38 H 11.037099 9.115487 10.903043 7.026457 8.939471 39 H 9.435267 7.361273 9.473885 5.014784 8.079277 40 H 7.117551 6.436965 7.552927 2.747241 5.623719 41 H 3.368710 5.271324 4.201194 3.168953 4.519356 42 H 3.389584 7.988483 4.821708 6.929528 6.058658 43 H 2.135534 8.008313 4.105460 6.553393 4.570349 44 H 2.801737 5.152646 2.686772 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551828 3.022917 46 H 4.247165 7.396643 6.232347 2.647487 3.061983 47 H 4.426497 8.581569 6.823107 3.881604 2.514064 48 H 3.065150 7.872419 5.721184 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807336 10.091249 7.329147 5.426697 42 H 11.086756 12.243449 13.919486 11.570101 9.483845 43 H 9.718836 11.164151 13.134045 11.538751 9.227560 44 H 6.027988 7.105888 9.058771 8.293888 6.098508 45 H 4.823527 5.523735 7.339792 6.663902 4.587523 46 H 5.805578 6.870575 8.446514 6.371668 4.036127 47 H 5.371662 6.958682 8.857634 7.539984 5.153641 48 H 6.700756 8.106612 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491017 6.396258 6.058949 4.762471 4.400699 47 H 4.892263 6.873388 5.985405 4.909547 4.820882 48 H 3.550011 5.132248 4.546225 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898467322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000000125 -0.000000290 2 9 0.000000204 0.000000546 0.000000306 3 9 0.000000278 0.000000960 0.000000226 4 8 0.000000103 0.000000245 -0.000000124 5 7 0.000000271 0.000000018 0.000000570 6 7 -0.000000118 0.000000010 0.000000502 7 7 0.000000272 0.000000156 0.000000823 8 7 -0.000000145 -0.000000121 -0.000000268 9 7 -0.000000443 -0.000001266 -0.000000681 10 6 0.000000068 -0.000000183 0.000000771 11 6 0.000000008 0.000000107 0.000000760 12 6 0.000000020 0.000000111 0.000000329 13 6 0.000000010 0.000000266 0.000000010 14 6 0.000000051 0.000000197 -0.000000142 15 6 0.000000078 0.000000416 -0.000000320 16 6 -0.000000007 -0.000000071 -0.000000070 17 6 -0.000000184 -0.000000447 -0.000000275 18 6 -0.000000030 -0.000000344 -0.000000515 19 6 -0.000000358 -0.000001117 -0.000000577 20 6 -0.000000156 -0.000000610 -0.000000429 21 6 -0.000000240 -0.000000868 -0.000000354 22 6 -0.000000278 -0.000001052 -0.000000516 23 6 -0.000000297 -0.000000950 -0.000000585 24 6 -0.000000231 -0.000000696 -0.000000383 25 6 -0.000000205 -0.000000498 -0.000000423 26 6 0.000000144 0.000000495 0.000000207 27 6 0.000000138 0.000000640 0.000000214 28 6 0.000000252 0.000000836 0.000000307 29 6 0.000000319 0.000001007 0.000000342 30 6 0.000000233 0.000000906 0.000000399 31 6 0.000000191 0.000000614 0.000000344 32 1 0.000000072 -0.000000192 0.000000775 33 1 0.000000189 0.000000353 0.000000744 34 1 -0.000000045 -0.000000079 0.000000107 35 1 0.000000070 0.000000305 -0.000000021 36 1 -0.000000244 -0.000000573 -0.000000387 37 1 -0.000000298 -0.000000916 -0.000000375 38 1 -0.000000369 -0.000001227 -0.000000516 39 1 -0.000000239 -0.000000625 -0.000000531 40 1 -0.000000119 -0.000000325 -0.000000413 41 1 0.000000137 0.000000518 0.000000087 42 1 0.000000340 0.000001186 0.000000422 43 1 0.000000302 0.000000989 0.000000447 44 1 0.000000079 0.000000159 0.000000444 45 1 0.000000060 -0.000000138 0.000000223 46 1 0.000000017 0.000000360 -0.000000417 47 1 0.000000028 0.000000400 -0.000000488 48 1 0.000000108 0.000000620 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000043 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 21 104 DE= -1.68D-11 DEPred=-1.77D-11 R= 9.52D-01 Trust test= 9.52D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00204 0.00314 0.00333 0.00411 0.00734 Eigenvalues --- 0.00870 0.00953 0.01282 0.01504 0.01663 Eigenvalues --- 0.01805 0.01905 0.02033 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02171 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02273 0.02293 0.02297 0.02405 Eigenvalues --- 0.02446 0.02502 0.03168 0.04592 0.04759 Eigenvalues --- 0.04865 0.05038 0.05458 0.05541 0.05597 Eigenvalues --- 0.05793 0.05933 0.06180 0.06685 0.07360 Eigenvalues --- 0.07425 0.08497 0.08726 0.09822 0.12721 Eigenvalues --- 0.14900 0.15348 0.15785 0.15903 0.15960 Eigenvalues --- 0.15990 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16024 0.16099 0.16210 0.17026 0.18225 Eigenvalues --- 0.19119 0.19505 0.21017 0.21589 0.22120 Eigenvalues --- 0.22172 0.22871 0.23081 0.23489 0.23855 Eigenvalues --- 0.24124 0.24517 0.24812 0.24907 0.25035 Eigenvalues --- 0.25214 0.25307 0.25737 0.26315 0.26437 Eigenvalues --- 0.27306 0.28329 0.29531 0.30175 0.30808 Eigenvalues --- 0.32912 0.33474 0.34454 0.34494 0.34538 Eigenvalues --- 0.34694 0.34720 0.34794 0.34963 0.35352 Eigenvalues --- 0.35417 0.35455 0.35463 0.35499 0.35529 Eigenvalues --- 0.35695 0.35930 0.36010 0.36486 0.36831 Eigenvalues --- 0.39595 0.40891 0.41522 0.42258 0.42435 Eigenvalues --- 0.43042 0.43997 0.45467 0.45653 0.46720 Eigenvalues --- 0.46886 0.46932 0.47089 0.47646 0.47738 Eigenvalues --- 0.48078 0.48736 0.49444 0.51445 0.52369 Eigenvalues --- 0.53069 0.54273 0.54761 0.56887 0.59618 Eigenvalues --- 0.62729 0.68023 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.87080864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04394927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 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0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.603415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378682 9.373283 -0.043541 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112950 10.926792 5.956979 7 7 0 2.706337 12.604620 4.562064 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762719 4.214043 11.975188 10 6 0 3.041598 11.794651 5.598166 11 6 0 1.484728 12.195781 4.270863 12 6 0 -0.111031 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278048 8.048581 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979419 4.694994 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114480 6.364926 10.059889 22 6 0 0.815816 5.791405 10.910031 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268820 5.362948 9.014389 25 6 0 1.328929 5.935805 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972497 28 6 0 1.292586 9.728445 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438553 2.106961 32 1 0 3.993758 11.848193 6.108827 33 1 0 0.841442 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971960 4.139196 36 1 0 -2.733397 7.070415 8.955202 37 1 0 -1.028040 6.773282 10.479552 38 1 0 0.624564 5.739816 11.976434 39 1 0 3.197530 4.971920 8.612786 40 1 0 1.520105 5.990000 7.106792 41 1 0 1.956574 8.684919 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085922 4.832631 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252747 6.509397 3.634595 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437630 3.888980 5.596780 2.839468 0.000000 6 N 5.918182 5.188620 6.204051 3.084474 1.348400 7 N 7.623483 5.338847 5.635645 4.481765 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368707 9 N 9.343695 12.686288 13.152307 9.015060 10.156665 10 C 7.200604 5.852158 6.175058 4.054932 2.080287 11 C 6.592680 4.030839 5.232565 3.793908 1.345090 12 C 4.083424 3.011653 5.823214 2.419771 1.444008 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522844 4.978925 5.913617 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569831 12.251694 7.980688 9.156939 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719654 10.832607 6.077257 7.038133 22 C 6.070202 9.945197 11.629839 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302960 9.906612 5.608476 7.124727 25 C 4.977727 7.983198 8.967955 4.470124 6.101114 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149045 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984179 6.927349 6.825341 4.780877 3.122297 33 H 6.780885 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238959 10.602544 6.042804 6.837491 37 H 4.420316 8.730396 11.362273 6.580470 7.292245 38 H 6.767612 10.808261 12.679070 7.986232 8.798266 39 H 7.118224 9.743063 9.745487 5.795161 7.449776 40 H 4.921008 7.362145 7.956822 3.617937 5.598891 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358195 2.554325 4.507151 5.763672 5.444108 44 H 4.150889 2.309999 6.141866 3.358601 2.072825 45 H 3.490242 3.837736 6.765883 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616821 5.170676 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471175 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165237 11.245983 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932374 0.000000 11 C 2.201813 1.320710 5.656391 11.324928 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007298 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027276 2.305312 7.756420 7.328320 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230965 10.370654 6.482977 1.162281 9.083435 20 C 5.612493 7.850207 2.461056 5.390269 6.832283 21 C 6.527323 8.781621 3.730564 4.829838 7.703877 22 C 7.251723 9.502139 4.874921 3.508114 8.319193 23 C 7.175272 9.381409 5.086049 2.591316 8.147590 24 C 6.350466 8.512135 4.248104 3.509707 7.323563 25 C 5.516692 7.707578 2.867415 4.831875 6.624752 26 C 4.029915 4.367324 4.424533 11.343388 4.657602 27 C 4.405118 4.470039 5.182393 11.512818 4.780400 28 C 5.492101 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565628 5.439399 32 H 2.099875 2.149909 6.339071 9.630567 1.081780 33 H 3.230546 2.148194 6.152333 12.270758 3.145011 34 H 3.233824 5.008835 1.918664 8.161367 4.367766 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.880993 8.917275 3.349076 7.712243 8.181606 37 H 6.897183 9.108608 4.071668 5.633649 8.099632 38 H 8.084173 10.316598 5.833856 3.489412 9.120602 39 H 6.609851 8.654925 4.888185 3.492787 7.460691 40 H 5.103474 7.185818 2.519623 5.646647 6.187477 41 H 4.193209 4.530802 4.925958 10.705738 4.579139 42 H 7.131759 6.238978 8.278719 14.917991 7.133576 43 H 6.719501 6.099586 7.446000 14.697895 6.984767 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758889 9.213844 3.743954 46 H 5.629801 6.947295 2.986555 9.629683 6.653499 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176626 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912265 4.670025 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363278 8.961947 8.923801 8.915196 9.256443 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370732 6.405235 6.525340 6.142855 6.763745 22 C 9.248893 7.484386 7.591484 7.340467 7.878834 23 C 9.245323 7.672714 7.624175 7.538422 7.927537 24 C 8.354846 6.826153 6.591797 6.594008 6.867156 25 C 7.378048 5.627188 5.336123 5.232288 5.557648 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662259 28 C 4.377257 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372482 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124345 5.740314 5.872067 4.948581 5.669580 37 H 8.617732 6.560509 6.818317 6.309485 7.041295 38 H 10.089360 8.347540 8.554459 8.272138 8.857640 39 H 8.600590 7.281827 6.932479 7.069981 7.209778 40 H 6.823156 5.136237 4.616775 4.606909 4.785985 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060031 43 H 5.011320 5.073068 4.697480 5.095206 5.350198 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288325 6.759537 27 C 4.869350 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850622 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037805 8.875316 7.129675 33 H 5.723046 7.621163 7.213007 11.279474 8.074445 34 H 2.433735 4.182068 3.166857 7.099153 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758839 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772835 8.661212 13.620063 9.866843 44 H 3.380944 5.136987 5.004851 9.877480 6.125027 45 H 2.551097 3.918052 3.530347 8.123075 4.475490 46 H 2.764023 4.794092 4.184388 8.566094 5.079599 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028008 7.919010 6.708072 27 C 8.699071 9.606965 9.361171 8.138781 7.053639 28 C 10.081874 10.990145 10.720331 9.476305 8.415465 29 C 10.842408 11.850337 11.706963 10.517734 9.375583 30 C 10.324191 11.431944 11.451327 10.356727 9.125753 31 C 8.970240 10.101694 10.182172 9.139723 7.877105 32 H 7.909155 8.356767 8.081532 7.312736 6.805663 33 H 9.096065 10.058668 10.111656 9.203616 8.147046 34 H 5.108796 6.001962 5.846326 4.728033 3.535702 35 H 6.800747 8.070120 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393280 6.409445 42 H 11.919861 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214045 12.316564 11.267972 10.004387 44 H 7.091769 8.249175 8.559223 7.780411 6.544206 45 H 5.418972 6.519016 6.815087 6.093757 4.902944 46 H 6.434928 7.421301 7.300130 6.144277 4.914794 47 H 6.773290 7.928654 8.083770 7.120470 5.809599 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206154 7.217673 33 H 3.136267 3.644280 4.052977 4.054660 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294990 8.308512 9.595730 10.023719 9.207848 37 H 8.336903 9.143966 10.513552 11.160274 10.517651 38 H 10.053595 10.631718 12.017025 12.847763 12.383281 39 H 8.141672 8.176617 9.460147 10.594222 10.575113 40 H 5.886782 6.115939 7.455480 8.464820 8.307007 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948877 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848138 8.728323 8.546219 5.224232 5.204019 37 H 9.140577 8.371165 9.278388 5.638622 6.814373 38 H 11.037118 9.115511 10.903085 7.026473 8.939477 39 H 9.435246 7.361177 9.473815 5.014764 8.079272 40 H 7.117527 6.436871 7.552853 2.747206 5.623712 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988519 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105457 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562766 45 H 4.102391 4.592398 3.791105 2.551827 3.022912 46 H 4.247163 7.396650 6.232325 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807357 10.091265 7.329122 5.426666 42 H 11.086757 12.243472 13.919503 11.570079 9.483821 43 H 9.718841 11.164177 13.134064 11.538732 9.227539 44 H 6.028008 7.105939 9.058808 8.293860 6.098473 45 H 4.823540 5.523787 7.339829 6.663871 4.587480 46 H 5.805571 6.870566 8.446508 6.371686 4.036150 47 H 5.371650 6.958662 8.857621 7.540009 5.153672 48 H 6.700749 8.106607 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899501945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3616 3364. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000189 -0.000000107 2 9 0.000000170 0.000000544 0.000000300 3 9 0.000000228 0.000000992 0.000000260 4 8 0.000000039 0.000000162 -0.000000184 5 7 -0.000000079 0.000000032 0.000000483 6 7 0.000000126 -0.000000102 0.000000755 7 7 -0.000000096 0.000000150 0.000000803 8 7 -0.000000070 -0.000000139 -0.000000306 9 7 -0.000000416 -0.000001272 -0.000000656 10 6 0.000000088 -0.000000272 0.000000599 11 6 0.000000243 0.000000276 0.000000759 12 6 0.000000277 0.000000028 0.000000251 13 6 0.000000222 0.000000365 0.000000208 14 6 0.000000115 0.000000073 -0.000000103 15 6 0.000000003 0.000000427 -0.000000294 16 6 -0.000000143 -0.000000032 -0.000000257 17 6 -0.000000117 -0.000000333 -0.000000491 18 6 -0.000000185 -0.000000520 -0.000000025 19 6 -0.000000312 -0.000001171 -0.000000583 20 6 -0.000000209 -0.000000538 -0.000000442 21 6 -0.000000261 -0.000000815 -0.000000547 22 6 -0.000000246 -0.000001024 -0.000000522 23 6 -0.000000354 -0.000000929 -0.000000429 24 6 -0.000000344 -0.000000659 -0.000000599 25 6 -0.000000174 -0.000000552 -0.000000383 26 6 0.000000215 0.000000502 0.000000134 27 6 0.000000231 0.000000569 0.000000177 28 6 0.000000211 0.000000880 0.000000175 29 6 0.000000350 0.000000997 0.000000370 30 6 0.000000260 0.000000868 0.000000453 31 6 0.000000073 0.000000727 0.000000150 32 1 0.000000055 -0.000000202 0.000000789 33 1 0.000000213 0.000000361 0.000000815 34 1 -0.000000050 -0.000000051 0.000000112 35 1 0.000000101 0.000000364 -0.000000042 36 1 -0.000000169 -0.000000605 -0.000000383 37 1 -0.000000271 -0.000000873 -0.000000377 38 1 -0.000000354 -0.000001210 -0.000000497 39 1 -0.000000218 -0.000000662 -0.000000502 40 1 -0.000000133 -0.000000346 -0.000000423 41 1 0.000000109 0.000000546 0.000000136 42 1 0.000000357 0.000001178 0.000000444 43 1 0.000000294 0.000000985 0.000000462 44 1 0.000000102 0.000000144 0.000000398 45 1 -0.000000043 -0.000000053 0.000000329 46 1 0.000000061 0.000000389 -0.000000409 47 1 0.000000038 0.000000386 -0.000000503 48 1 0.000000119 0.000000604 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000047 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 21 105 DE= 4.55D-12 DEPred=-1.60D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00208 0.00301 0.00322 0.00402 0.00738 Eigenvalues --- 0.00869 0.00957 0.01288 0.01495 0.01662 Eigenvalues --- 0.01805 0.01905 0.02035 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02173 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02294 0.02295 0.02408 Eigenvalues --- 0.02444 0.02502 0.03171 0.04603 0.04755 Eigenvalues --- 0.04868 0.05035 0.05466 0.05550 0.05599 Eigenvalues --- 0.05741 0.05963 0.06206 0.06685 0.07404 Eigenvalues --- 0.07431 0.08492 0.08746 0.09831 0.12722 Eigenvalues --- 0.14930 0.15340 0.15842 0.15902 0.15961 Eigenvalues --- 0.15988 0.16000 0.16004 0.16011 0.16017 Eigenvalues --- 0.16025 0.16099 0.16217 0.17020 0.18290 Eigenvalues --- 0.19127 0.19528 0.21007 0.21660 0.22121 Eigenvalues --- 0.22228 0.22885 0.23075 0.23485 0.23850 Eigenvalues --- 0.24118 0.24520 0.24811 0.24908 0.25035 Eigenvalues --- 0.25211 0.25303 0.25736 0.26314 0.26424 Eigenvalues --- 0.27288 0.28322 0.29533 0.30231 0.30805 Eigenvalues --- 0.32948 0.33494 0.34452 0.34496 0.34528 Eigenvalues --- 0.34676 0.34702 0.34781 0.34968 0.35354 Eigenvalues --- 0.35417 0.35455 0.35463 0.35499 0.35530 Eigenvalues --- 0.35695 0.35930 0.36014 0.36454 0.36937 Eigenvalues --- 0.39639 0.40834 0.41566 0.42317 0.42449 Eigenvalues --- 0.43032 0.44073 0.45472 0.45694 0.46740 Eigenvalues --- 0.46906 0.46931 0.47172 0.47650 0.47733 Eigenvalues --- 0.48078 0.48752 0.49377 0.51501 0.52459 Eigenvalues --- 0.52964 0.54293 0.54682 0.56900 0.59647 Eigenvalues --- 0.62769 0.67937 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.78008372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07842334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 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0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.381179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691586 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378691 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093701 6 7 0 2.112955 10.926790 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762714 4.214035 11.975186 10 6 0 3.041595 11.794658 5.598153 11 6 0 1.484707 12.195796 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360901 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183344 7.278052 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263833 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059892 22 6 0 0.815827 5.791428 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268805 5.362917 9.014385 25 6 0 1.328915 5.935777 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848199 6.108805 33 1 0 0.841411 12.589007 3.495942 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971954 4.139192 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028017 6.773329 10.479557 38 1 0 0.624584 5.739860 11.976440 39 1 0 3.197505 4.971868 8.612779 40 1 0 1.520082 5.989952 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447560 10.832061 -0.976953 43 1 0 -1.582526 11.482808 0.372539 44 1 0 -0.939806 11.085913 4.832634 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477078 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888978 5.596778 2.839473 0.000000 6 N 5.918184 5.188617 6.204031 3.084469 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368711 9 N 9.343694 12.686287 13.152307 9.015059 10.156671 10 C 7.200603 5.852151 6.175038 4.054933 2.080286 11 C 6.592669 4.030832 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807956 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251694 7.980686 9.156945 20 C 3.980199 7.628676 9.475721 4.753256 6.040096 21 C 4.696307 8.719644 10.832600 6.077248 7.038116 22 C 6.070203 9.945189 11.629833 6.963825 7.947073 23 C 6.760149 10.211669 11.211527 6.766886 7.989239 24 C 6.292575 9.302965 9.906621 5.608483 7.124749 25 C 4.977725 7.983204 8.967963 4.470133 6.101137 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656088 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149042 30 C 6.917965 2.342494 3.607040 4.794257 4.712973 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984182 6.927342 6.825313 4.780876 3.122297 33 H 6.780869 3.426218 5.023142 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730379 11.362260 6.580455 7.292212 38 H 6.767612 10.808249 12.679060 7.986220 8.798242 39 H 7.118222 9.743073 9.745502 5.795175 7.449813 40 H 4.921006 7.362158 7.956840 3.617959 5.598934 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444104 44 H 4.150877 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170676 47 H 3.463874 4.388758 6.571203 3.937271 5.953896 48 H 4.608625 3.471176 4.877810 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418964 0.000000 9 N 9.165247 11.246002 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932392 0.000000 11 C 2.201813 1.320710 5.656397 11.324940 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405668 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230975 10.370672 6.482977 1.162281 9.083453 20 C 5.612500 7.850215 2.461056 5.390268 6.832293 21 C 6.527311 8.781607 3.730561 4.829838 7.703867 22 C 7.251714 9.502131 4.874919 3.508114 8.319188 23 C 7.175281 9.381424 5.086048 2.591316 8.147607 24 C 6.350494 8.512173 4.248105 3.509706 7.323601 25 C 5.516721 7.707614 2.867417 4.831874 6.624789 26 C 4.029905 4.367322 4.424534 11.343387 4.657592 27 C 4.405102 4.470040 5.182395 11.512817 4.780387 28 C 5.492084 5.049190 6.531706 12.827137 5.631159 29 C 6.183694 5.512569 7.205238 13.915919 6.307437 30 C 5.923178 5.425255 6.685441 13.785934 6.214360 31 C 4.914942 4.873022 5.359981 12.565627 5.439389 32 H 2.099875 2.149909 6.339083 9.630591 1.081780 33 H 3.230547 2.148194 6.152338 12.270769 3.145010 34 H 3.233824 5.008847 1.918665 8.161366 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897156 9.108574 4.071663 5.633649 8.099604 38 H 8.084154 10.316576 5.833853 3.489413 9.120584 39 H 6.609893 8.654983 4.888187 3.492786 7.460747 40 H 5.103523 7.185876 2.519627 5.646646 6.187534 41 H 4.193191 4.530807 4.925960 10.705737 4.579126 42 H 7.131743 6.238970 8.278720 14.917990 7.133557 43 H 6.719492 6.099574 7.445999 14.697894 6.984754 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513536 4.184655 2.758889 9.213842 3.743958 46 H 5.629794 6.947299 2.986553 9.629678 6.653495 47 H 6.630696 7.912300 3.468101 10.536595 7.734313 48 H 6.079512 6.931706 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363289 8.961945 8.923799 8.915194 9.256439 20 C 7.376894 5.359675 5.278813 4.930374 5.474304 21 C 8.370715 6.405217 6.525330 6.142851 6.763747 22 C 9.248880 7.484371 7.591475 7.340464 7.878835 23 C 9.245332 7.672711 7.624173 7.538420 7.927534 24 C 8.354876 6.826164 6.591803 6.594008 6.867149 25 C 7.378077 5.627200 5.336130 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721315 3.806759 4.767249 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577796 4.862020 5.900530 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124335 5.740306 5.872065 4.948582 5.669585 37 H 8.617696 6.560478 6.818300 6.309479 7.041300 38 H 10.089335 8.347517 8.554446 8.272134 8.857642 39 H 8.600637 7.281848 6.932491 7.069983 7.209768 40 H 6.823206 5.136264 4.616792 4.606912 4.785973 41 H 3.998285 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172839 6.060033 43 H 5.011315 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058080 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759535 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983547 8.547984 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924997 7.037816 8.875339 7.129690 33 H 5.723045 7.621149 7.213003 11.279483 8.074445 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380938 5.136975 5.004843 9.877476 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566090 5.079598 47 H 2.689798 4.480956 4.392636 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028007 7.919016 6.708080 27 C 8.699063 9.606958 9.361170 8.138789 7.053647 28 C 10.081867 10.990138 10.720331 9.476313 8.415473 29 C 10.842400 11.850330 11.706962 10.517741 9.375591 30 C 10.324182 11.431936 11.451326 10.356733 9.125760 31 C 8.970231 10.101686 10.182171 9.139729 7.877112 32 H 7.909149 8.356766 8.081554 7.312780 6.805705 33 H 9.096044 10.058653 10.111663 9.203643 8.147073 34 H 5.108787 6.001954 5.846324 4.728039 3.535710 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393288 6.409454 42 H 11.919853 12.916813 12.744681 11.534960 10.414688 43 H 11.054070 12.214037 12.316563 11.267978 10.004393 44 H 7.091749 8.249158 8.559218 7.780419 6.544215 45 H 5.418951 6.518999 6.815084 6.093767 4.902957 46 H 6.434930 7.421302 7.300127 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120458 5.809586 48 H 7.826724 8.928720 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615731 6.440117 7.206131 7.217655 33 H 3.136284 3.644306 4.053004 4.054680 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336887 9.143951 10.513538 11.160259 10.517635 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141685 8.176631 9.460161 10.594235 10.575125 40 H 5.886799 6.115957 7.455497 8.464835 8.307021 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734628 5.440585 5.223460 47 H 4.004872 4.723967 5.637176 5.958867 5.405159 48 H 2.663114 3.187378 3.925209 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999038 4.948892 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848135 8.728330 8.546202 5.224231 5.204020 37 H 9.140560 8.371142 9.278348 5.638607 6.814368 38 H 11.037105 9.115497 10.903058 7.026462 8.939473 39 H 9.435259 7.361239 9.473860 5.014776 8.079274 40 H 7.117542 6.436932 7.552901 2.747227 5.623716 41 H 3.368710 5.271332 4.201180 3.168953 4.519356 42 H 3.389585 7.988494 4.821699 6.929528 6.058658 43 H 2.135534 8.008321 4.105459 6.553393 4.570350 44 H 2.801736 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592404 3.791100 2.551828 3.022915 46 H 4.247163 7.396644 6.232338 2.647488 3.061983 47 H 4.426496 8.581570 6.823103 3.881604 2.514065 48 H 3.065149 7.872423 5.721177 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329137 5.426685 42 H 11.086756 12.243457 13.919491 11.570092 9.483836 43 H 9.718838 11.164160 13.134051 11.538743 9.227552 44 H 6.027995 7.105906 9.058784 8.293877 6.098495 45 H 4.823532 5.523753 7.339805 6.663891 4.587508 46 H 5.805576 6.870572 8.446511 6.371674 4.036134 47 H 5.371658 6.958674 8.857628 7.539991 5.153650 48 H 6.700754 8.106610 9.918253 8.081822 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909549 4.820882 48 H 3.550010 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899065123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000149 -0.000000286 2 9 0.000000188 0.000000550 0.000000314 3 9 0.000000275 0.000000957 0.000000241 4 8 0.000000064 0.000000183 0.000000008 5 7 0.000000115 0.000000052 0.000000502 6 7 0.000000028 -0.000000084 0.000000524 7 7 0.000000192 0.000000085 0.000000834 8 7 -0.000000083 -0.000000144 -0.000000274 9 7 -0.000000385 -0.000001296 -0.000000631 10 6 0.000000060 -0.000000086 0.000000779 11 6 0.000000148 0.000000175 0.000000739 12 6 -0.000000010 0.000000063 0.000000347 13 6 0.000000028 0.000000234 0.000000074 14 6 0.000000030 0.000000269 -0.000000115 15 6 0.000000077 0.000000409 -0.000000340 16 6 0.000000000 -0.000000027 -0.000000155 17 6 -0.000000186 -0.000000434 -0.000000301 18 6 -0.000000134 -0.000000359 -0.000000424 19 6 -0.000000522 -0.000001027 -0.000000729 20 6 -0.000000183 -0.000000603 -0.000000402 21 6 -0.000000247 -0.000000873 -0.000000311 22 6 -0.000000207 -0.000001085 -0.000000525 23 6 -0.000000233 -0.000000987 -0.000000505 24 6 -0.000000220 -0.000000713 -0.000000317 25 6 -0.000000131 -0.000000533 -0.000000441 26 6 0.000000133 0.000000509 0.000000217 27 6 0.000000164 0.000000633 0.000000187 28 6 0.000000252 0.000000853 0.000000291 29 6 0.000000283 0.000001000 0.000000360 30 6 0.000000265 0.000000894 0.000000372 31 6 0.000000206 0.000000639 0.000000338 32 1 0.000000051 -0.000000202 0.000000774 33 1 0.000000180 0.000000339 0.000000749 34 1 -0.000000009 0.000000003 -0.000000059 35 1 0.000000063 0.000000294 -0.000000027 36 1 -0.000000208 -0.000000566 -0.000000405 37 1 -0.000000294 -0.000000911 -0.000000390 38 1 -0.000000384 -0.000001220 -0.000000535 39 1 -0.000000251 -0.000000612 -0.000000538 40 1 -0.000000133 -0.000000307 -0.000000426 41 1 0.000000148 0.000000514 0.000000093 42 1 0.000000341 0.000001185 0.000000428 43 1 0.000000304 0.000000987 0.000000458 44 1 0.000000083 0.000000158 0.000000422 45 1 0.000000035 -0.000000131 0.000000248 46 1 0.000000022 0.000000351 -0.000000412 47 1 0.000000027 0.000000402 -0.000000483 48 1 0.000000107 0.000000611 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000457 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 0.000000041 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 21 106 DE= 1.50D-11 DEPred=-7.38D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 Eigenvalues --- 0.00206 0.00312 0.00329 0.00402 0.00724 Eigenvalues --- 0.00868 0.00949 0.01285 0.01509 0.01668 Eigenvalues --- 0.01805 0.01905 0.02035 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02291 0.02301 0.02399 Eigenvalues --- 0.02445 0.02504 0.03165 0.04599 0.04762 Eigenvalues --- 0.04843 0.05038 0.05448 0.05538 0.05599 Eigenvalues --- 0.05804 0.05921 0.06173 0.06688 0.07355 Eigenvalues --- 0.07461 0.08494 0.08753 0.09832 0.12730 Eigenvalues --- 0.14910 0.15339 0.15799 0.15903 0.15960 Eigenvalues --- 0.15989 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16025 0.16097 0.16212 0.17031 0.18184 Eigenvalues --- 0.19171 0.19538 0.21113 0.21586 0.22118 Eigenvalues --- 0.22186 0.22882 0.23083 0.23492 0.23858 Eigenvalues --- 0.24128 0.24529 0.24817 0.24906 0.25036 Eigenvalues --- 0.25221 0.25311 0.25739 0.26323 0.26424 Eigenvalues --- 0.27326 0.28309 0.29538 0.30243 0.30799 Eigenvalues --- 0.32950 0.33479 0.34453 0.34491 0.34532 Eigenvalues --- 0.34675 0.34711 0.34785 0.34977 0.35354 Eigenvalues --- 0.35416 0.35450 0.35463 0.35500 0.35530 Eigenvalues --- 0.35697 0.35931 0.36012 0.36456 0.36898 Eigenvalues --- 0.39645 0.40799 0.41605 0.42186 0.42441 Eigenvalues --- 0.43051 0.43989 0.45487 0.45795 0.46764 Eigenvalues --- 0.46900 0.46931 0.47130 0.47653 0.47725 Eigenvalues --- 0.48078 0.48754 0.49443 0.51507 0.52498 Eigenvalues --- 0.53022 0.54299 0.54737 0.56890 0.59654 Eigenvalues --- 0.62757 0.67916 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.93848166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05573016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.697770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003624 10.810997 2.800690 3 9 0 2.378675 9.373274 -0.043545 4 8 0 1.081967 8.428592 4.470358 5 7 0 1.113431 11.198614 5.093698 6 7 0 2.112950 10.926796 5.956982 7 7 0 2.706346 12.604613 4.562059 8 7 0 -0.487936 7.381318 6.489935 9 7 0 3.762719 4.214043 11.975188 10 6 0 3.041602 11.794651 5.598168 11 6 0 1.484737 12.195775 4.270856 12 6 0 -0.111029 10.433435 5.112739 13 6 0 -0.055896 9.193769 4.179899 14 6 0 -1.351455 8.339809 4.376194 15 6 0 -1.360912 7.115045 3.454440 16 6 0 -1.473502 7.892419 5.806013 17 6 0 -2.183347 7.278045 8.048581 18 6 0 -0.863625 7.033495 7.768711 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114489 6.364908 10.059888 22 6 0 0.815808 5.791387 10.910029 23 6 0 2.015231 5.285475 10.389869 24 6 0 2.268829 5.362967 9.014393 25 6 0 1.328937 5.935823 8.172664 26 6 0 0.064168 9.648492 2.730732 27 6 0 1.180762 9.295837 1.972495 28 6 0 1.292582 9.728439 0.660360 29 6 0 0.325410 10.512469 0.051782 30 6 0 -0.793240 10.871530 0.796049 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993759 11.848194 6.108832 33 1 0 0.841456 12.588976 3.495908 34 1 0 0.910507 7.991739 5.326742 35 1 0 -2.211842 8.971965 4.139199 36 1 0 -2.733399 7.070411 8.955201 37 1 0 -1.028056 6.773248 10.479549 38 1 0 0.624549 5.739783 11.976430 39 1 0 3.197546 4.971953 8.612791 40 1 0 1.520121 5.990033 7.106797 41 1 0 1.956570 8.684914 2.416842 42 1 0 0.447548 10.832048 -0.976960 43 1 0 -1.582529 11.482810 0.372538 44 1 0 -0.939799 11.085926 4.832629 45 1 0 -0.256294 10.108691 6.144611 46 1 0 -0.477092 6.499360 3.636594 47 1 0 -2.252751 6.509402 3.634599 48 1 0 -1.361434 7.422668 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709632 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437636 3.888980 5.596783 2.839466 0.000000 6 N 5.918185 5.188620 6.204061 3.084478 1.348401 7 N 7.623489 5.338848 5.635646 4.481760 2.190172 8 N 2.553851 5.260279 7.407544 2.764067 4.368706 9 N 9.343695 12.686289 13.152307 9.015061 10.156666 10 C 7.200607 5.852159 6.175068 4.054932 2.080287 11 C 6.592686 4.030839 5.232561 3.793902 1.345090 12 C 4.083429 3.011651 5.823215 2.419770 1.444009 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844876 3.002384 5.875033 2.436860 3.842296 15 C 3.713120 3.807956 5.596429 2.953837 5.048275 16 C 1.735385 4.222687 7.158878 2.932895 4.257996 17 C 1.713459 6.328855 9.522843 4.978926 5.913623 18 C 2.540977 6.344316 8.776014 4.075629 5.330352 19 C 8.184338 11.569832 12.251694 7.980688 9.156940 20 C 3.980199 7.628680 9.475720 4.753259 6.040097 21 C 4.696307 8.719661 10.832612 6.077264 7.038149 22 C 6.070202 9.945203 11.629844 6.963839 7.947100 23 C 6.760150 10.211671 11.211527 6.766889 7.989236 24 C 6.292577 9.302956 9.906608 5.608472 7.124716 25 C 4.977728 7.983194 8.967949 4.470118 6.101101 26 C 5.258972 2.373200 3.623438 2.355922 3.014538 27 C 6.417997 3.622421 2.346361 2.645977 3.656091 28 C 7.587220 4.076508 1.342097 4.031135 4.674184 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927351 6.825355 4.780880 3.122298 33 H 6.780894 3.426225 5.023098 4.279743 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221728 35 H 2.841470 2.284076 6.223283 3.354712 4.114179 36 H 2.448494 7.238962 10.602543 6.042805 6.837497 37 H 4.420316 8.730408 11.362283 6.580482 7.292271 38 H 6.767611 10.808270 12.679078 7.986241 8.798286 39 H 7.118225 9.743055 9.745478 5.795151 7.449755 40 H 4.921010 7.362135 7.956811 3.617922 5.598865 41 H 6.556370 4.511176 2.589501 2.246678 3.767643 42 H 8.865998 4.503258 2.593943 5.987684 6.118060 43 H 7.358197 2.554326 4.507151 5.763672 5.444109 44 H 4.150896 2.309997 6.141867 3.358601 2.072826 45 H 3.490248 3.837734 6.765884 2.723380 2.041690 46 H 4.206330 4.649650 5.473410 2.616822 5.170677 47 H 3.463858 4.388757 6.571197 3.937274 5.953894 48 H 4.608616 3.471175 4.877803 3.353232 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418952 0.000000 9 N 9.165238 11.245980 7.628086 0.000000 10 C 1.320725 1.357187 5.721047 9.932371 0.000000 11 C 2.201813 1.320710 5.656389 11.324927 2.084822 12 C 2.429451 3.599286 3.369591 10.038922 3.468087 13 C 3.296255 4.405665 2.967811 10.007299 4.286089 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732354 6.921327 3.169735 10.357150 6.773213 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012182 8.027282 2.305312 7.756420 7.328324 18 C 5.224954 7.352868 1.377458 6.859068 6.529215 19 C 8.230965 10.370652 6.482977 1.162281 9.083433 20 C 5.612495 7.850208 2.461056 5.390268 6.832283 21 C 6.527338 8.781637 3.730565 4.829838 7.703892 22 C 7.251736 9.502153 4.874922 3.508114 8.319207 23 C 7.175273 9.381407 5.086049 2.591316 8.147589 24 C 6.350453 8.512118 4.248104 3.509707 7.323546 25 C 5.516677 7.707560 2.867414 4.831874 6.624734 26 C 4.029920 4.367323 4.424533 11.343389 4.657606 27 C 4.405127 4.470039 5.182393 11.512819 4.780407 28 C 5.492110 5.049194 6.531704 12.827138 5.631185 29 C 6.183717 5.512578 7.205237 13.915921 6.307462 30 C 5.923194 5.425266 6.685441 13.785936 6.214379 31 C 4.914954 4.873030 5.359981 12.565629 5.439403 32 H 2.099875 2.149909 6.339069 9.630564 1.081780 33 H 3.230546 2.148194 6.152331 12.270757 3.145011 34 H 3.233826 5.008831 1.918664 8.161368 4.367765 35 H 5.082276 6.128908 3.320838 10.942391 6.139610 36 H 6.880997 8.917282 3.349076 7.712244 8.181611 37 H 6.897209 9.108637 4.071671 5.633648 8.099659 38 H 8.084194 10.316621 5.833857 3.489412 9.120625 39 H 6.609827 8.654895 4.888183 3.492787 7.460662 40 H 5.103445 7.185785 2.519620 5.646646 6.187444 41 H 4.193219 4.530801 4.925958 10.705739 4.579147 42 H 7.131767 6.238981 8.278719 14.917992 7.133584 43 H 6.719504 6.099588 7.446000 14.697896 6.984772 44 H 3.257111 3.959039 4.083498 10.970533 4.115810 45 H 2.513527 4.184655 2.758889 9.213847 3.743952 46 H 5.629805 6.947293 2.986556 9.629684 6.653501 47 H 6.630700 7.912296 3.468105 10.536602 7.734315 48 H 6.079522 6.931703 4.176627 11.319182 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375479 1.552418 0.000000 14 C 4.787855 2.542524 1.564051 0.000000 15 C 5.880312 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204867 4.782275 4.812769 3.912264 4.670022 18 C 6.663252 4.379518 4.266003 3.667915 4.343602 19 C 10.363277 8.961949 8.923802 8.915196 9.256444 20 C 7.376893 5.359683 5.278817 4.930376 5.474306 21 C 8.370748 6.405249 6.525348 6.142857 6.763743 22 C 9.248907 7.484398 7.591491 7.340469 7.878833 23 C 9.245323 7.672717 7.624176 7.538423 7.927538 24 C 8.354832 6.826147 6.591793 6.594007 6.867160 25 C 7.378033 5.627180 5.336117 5.232287 5.557652 26 C 3.298279 2.514117 1.523572 2.534597 2.995490 27 C 3.712749 3.581059 2.532266 3.619928 3.662257 28 C 4.377253 4.721316 3.806759 4.767247 4.655936 29 C 4.688085 5.080355 4.350369 5.121803 5.095513 30 C 4.360858 4.392169 3.848246 4.420255 4.636860 31 C 3.670337 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212145 6.624357 7.623713 33 H 1.081186 2.857923 3.577780 4.862014 5.900514 34 H 4.372476 2.655412 1.921994 2.478137 3.071393 35 H 4.906627 2.738082 2.167708 1.093643 2.154328 36 H 8.124354 5.740321 5.872069 4.948581 5.669576 37 H 8.617761 6.560531 6.818330 6.309489 7.041292 38 H 10.089382 8.347557 8.554468 8.272141 8.857637 39 H 8.600564 7.281814 6.932470 7.069979 7.209783 40 H 6.823126 5.136219 4.616762 4.606907 4.785992 41 H 3.998267 3.821015 2.723476 3.860206 3.814025 42 H 5.520424 6.128241 5.434207 6.172838 6.060028 43 H 5.011320 5.073067 4.697480 5.095205 5.350197 44 H 2.725019 1.091360 2.188059 2.814064 4.224292 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058069 4.217814 2.780724 2.167664 1.092422 47 H 6.834360 4.708494 3.511318 2.170873 1.092995 48 H 5.861858 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468903 4.227989 0.000000 21 C 4.719710 3.026442 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288326 6.759538 27 C 4.869349 7.232395 6.549338 10.522922 7.366382 28 C 6.123719 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983549 8.547985 12.907241 9.543145 30 C 5.868355 8.212475 7.959490 12.726235 9.090409 31 C 4.526732 6.850624 6.606920 11.485194 7.761884 32 H 6.755057 7.924993 7.037805 8.875313 7.129674 33 H 5.723046 7.621171 7.213010 11.279473 8.074447 34 H 2.433734 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938796 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270820 9.758839 6.901163 42 H 7.638100 10.050519 9.624704 13.925187 10.613750 43 H 6.513482 8.772837 8.661213 13.620064 9.866845 44 H 3.380946 5.136994 5.004855 9.877483 6.125031 45 H 2.551098 3.918059 3.530351 8.123078 4.475494 46 H 2.764023 4.794088 4.184387 8.566095 5.079599 47 H 2.689796 4.480945 4.392633 9.427243 5.577713 48 H 3.434259 5.704081 5.399929 10.234577 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033079 9.074311 9.028009 7.919005 6.708067 27 C 8.699077 9.606970 9.361171 8.138776 7.053633 28 C 10.081880 10.990151 10.720331 9.476301 8.415460 29 C 10.842414 11.850343 11.706964 10.517730 9.375578 30 C 10.324197 11.431950 11.451328 10.356723 9.125748 31 C 8.970247 10.101700 10.182173 9.139719 7.877101 32 H 7.909169 8.356780 8.081530 7.312718 6.805645 33 H 9.096081 10.058681 10.111656 9.203602 8.147032 34 H 5.108803 6.001968 5.846327 4.728029 3.535696 35 H 6.800749 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873400 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251537 9.044782 8.667687 7.393275 6.409439 42 H 11.919867 12.916826 12.744682 11.534949 10.414676 43 H 11.054086 12.214051 12.316565 11.267968 10.004383 44 H 7.091783 8.249187 8.559226 7.780405 6.544200 45 H 5.418986 6.519028 6.815090 6.093751 4.902936 46 H 6.434925 7.421299 7.300131 6.144281 4.914798 47 H 6.773284 7.928650 8.083770 7.120476 5.809606 48 H 7.826722 8.928719 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629559 5.615760 6.440153 7.206164 7.217679 33 H 3.136258 3.644267 4.052964 4.054650 3.593200 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336915 9.143976 10.513562 11.160285 10.517663 38 H 10.053604 10.631726 12.017033 12.847772 12.383290 39 H 8.141663 8.176608 9.460138 10.594213 10.575104 40 H 5.886771 6.115927 7.455469 8.464810 8.306997 41 H 2.146671 1.082843 2.148267 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922817 4.978565 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925203 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479192 0.000000 33 H 3.097818 4.160907 0.000000 34 H 4.431993 4.999035 4.948869 0.000000 35 H 2.827375 7.117698 4.776947 3.481403 0.000000 36 H 7.848139 8.728326 8.546229 5.224234 5.204018 37 H 9.140588 8.371192 9.278416 5.638632 6.814378 38 H 11.037127 9.115534 10.903107 7.026481 8.939480 39 H 9.435238 7.361145 9.473790 5.014755 8.079269 40 H 7.117517 6.436837 7.552825 2.747190 5.623709 41 H 3.368710 5.271363 4.201139 3.168952 4.519356 42 H 3.389585 7.988530 4.821671 6.929527 6.058659 43 H 2.135534 8.008344 4.105453 6.553392 4.570353 44 H 2.801734 5.152644 2.686792 3.638925 2.562766 45 H 4.102391 4.592396 3.791108 2.551827 3.022911 46 H 4.247163 7.396654 6.232317 2.647494 3.061983 47 H 4.426494 8.581574 6.823091 3.881607 2.514062 48 H 3.065147 7.872435 5.721156 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306542 0.000000 38 H 4.708950 2.457601 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807367 10.091274 7.329112 5.426653 42 H 11.086757 12.243483 13.919512 11.570070 9.483810 43 H 9.718842 11.164188 13.134073 11.538724 9.227529 44 H 6.028015 7.105961 9.058825 8.293848 6.098457 45 H 4.823548 5.523811 7.339847 6.663858 4.587461 46 H 5.805566 6.870561 8.446504 6.371693 4.036159 47 H 5.371644 6.958652 8.857613 7.540019 5.153685 48 H 6.700746 8.106604 9.918249 8.081835 5.696879 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079797 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762477 4.400701 47 H 4.892257 6.873381 5.985402 4.909551 4.820880 48 H 3.550006 5.132241 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898705562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000226 0.000000016 2 9 0.000000130 0.000000555 0.000000300 3 9 0.000000207 0.000001010 0.000000269 4 8 0.000000043 0.000000158 -0.000000283 5 7 -0.000000217 -0.000000157 0.000000569 6 7 0.000000136 -0.000000003 0.000000832 7 7 -0.000000016 0.000000114 0.000000945 8 7 -0.000000025 -0.000000099 -0.000000437 9 7 -0.000000469 -0.000001234 -0.000000699 10 6 0.000000087 -0.000000273 0.000000396 11 6 0.000000274 0.000000343 0.000000783 12 6 0.000000423 0.000000039 0.000000218 13 6 0.000000244 0.000000428 0.000000225 14 6 0.000000161 -0.000000001 -0.000000108 15 6 -0.000000042 0.000000436 -0.000000273 16 6 -0.000000163 -0.000000089 -0.000000233 17 6 -0.000000188 -0.000000278 -0.000000565 18 6 -0.000000264 -0.000000552 0.000000093 19 6 -0.000000169 -0.000001264 -0.000000481 20 6 -0.000000203 -0.000000524 -0.000000432 21 6 -0.000000302 -0.000000803 -0.000000575 22 6 -0.000000289 -0.000000994 -0.000000537 23 6 -0.000000376 -0.000000924 -0.000000370 24 6 -0.000000374 -0.000000635 -0.000000694 25 6 -0.000000155 -0.000000544 -0.000000428 26 6 0.000000260 0.000000499 0.000000091 27 6 0.000000233 0.000000554 0.000000177 28 6 0.000000187 0.000000891 0.000000132 29 6 0.000000387 0.000000991 0.000000388 30 6 0.000000265 0.000000856 0.000000477 31 6 0.000000070 0.000000729 0.000000069 32 1 0.000000015 -0.000000212 0.000000779 33 1 0.000000161 0.000000403 0.000000766 34 1 -0.000000072 -0.000000088 0.000000218 35 1 0.000000122 0.000000392 -0.000000046 36 1 -0.000000148 -0.000000611 -0.000000383 37 1 -0.000000254 -0.000000868 -0.000000378 38 1 -0.000000352 -0.000001204 -0.000000472 39 1 -0.000000195 -0.000000682 -0.000000504 40 1 -0.000000136 -0.000000360 -0.000000421 41 1 0.000000097 0.000000557 0.000000156 42 1 0.000000362 0.000001177 0.000000447 43 1 0.000000283 0.000000989 0.000000460 44 1 0.000000106 0.000000143 0.000000392 45 1 -0.000000064 -0.000000024 0.000000353 46 1 0.000000079 0.000000402 -0.000000405 47 1 0.000000050 0.000000382 -0.000000512 48 1 0.000000124 0.000000601 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000469 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 0.000000069 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 21 107 DE= -1.14D-11 DEPred=-1.70D-11 R= 6.70D-01 Trust test= 6.70D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 Eigenvalues --- 0.00209 0.00299 0.00321 0.00401 0.00732 Eigenvalues --- 0.00867 0.00955 0.01300 0.01499 0.01667 Eigenvalues --- 0.01805 0.01906 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02294 0.02297 0.02407 Eigenvalues --- 0.02447 0.02503 0.03171 0.04607 0.04754 Eigenvalues --- 0.04859 0.05024 0.05464 0.05547 0.05599 Eigenvalues --- 0.05742 0.05964 0.06208 0.06684 0.07421 Eigenvalues --- 0.07448 0.08512 0.08757 0.09838 0.12726 Eigenvalues --- 0.14908 0.15333 0.15846 0.15904 0.15962 Eigenvalues --- 0.15990 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16101 0.16217 0.17029 0.18284 Eigenvalues --- 0.19133 0.19540 0.21040 0.21671 0.22117 Eigenvalues --- 0.22247 0.22882 0.23069 0.23486 0.23848 Eigenvalues --- 0.24120 0.24547 0.24814 0.24904 0.25035 Eigenvalues --- 0.25215 0.25302 0.25747 0.26323 0.26426 Eigenvalues --- 0.27293 0.28313 0.29533 0.30296 0.30794 Eigenvalues --- 0.32993 0.33544 0.34452 0.34495 0.34540 Eigenvalues --- 0.34694 0.34739 0.34793 0.34976 0.35354 Eigenvalues --- 0.35416 0.35451 0.35463 0.35499 0.35531 Eigenvalues --- 0.35696 0.35932 0.36015 0.36496 0.36987 Eigenvalues --- 0.39641 0.40838 0.41680 0.42266 0.42465 Eigenvalues --- 0.43035 0.44095 0.45477 0.45753 0.46773 Eigenvalues --- 0.46918 0.46932 0.47228 0.47649 0.47715 Eigenvalues --- 0.48078 0.48807 0.49366 0.51565 0.52481 Eigenvalues --- 0.52920 0.54314 0.54654 0.56888 0.59654 Eigenvalues --- 0.62746 0.68053 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.68168058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08840243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89596 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 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D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000027 0.000004 NO Predicted change in Energy=-1.834837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003626 10.810986 2.800687 3 9 0 2.378692 9.373294 -0.043536 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093702 6 7 0 2.112955 10.926789 5.956966 7 7 0 2.706317 12.604638 4.562065 8 7 0 -0.487937 7.381308 6.489930 9 7 0 3.762715 4.214035 11.975185 10 6 0 3.041595 11.794657 5.598152 11 6 0 1.484707 12.195796 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278053 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059892 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015227 5.285470 10.389868 24 6 0 2.268806 5.362919 9.014385 25 6 0 1.328916 5.935778 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292594 9.728451 0.660367 29 6 0 0.325420 10.512477 0.051787 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993760 11.848198 6.108803 33 1 0 0.841410 12.589008 3.495943 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733395 7.070422 8.955205 37 1 0 -1.028018 6.773327 10.479556 38 1 0 0.624584 5.739857 11.976439 39 1 0 3.197506 4.971871 8.612779 40 1 0 1.520083 5.989955 7.106785 41 1 0 1.956581 8.684925 2.416849 42 1 0 0.447561 10.832060 -0.976953 43 1 0 -1.582526 11.482807 0.372538 44 1 0 -0.939806 11.085914 4.832634 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477079 6.499357 3.636592 47 1 0 -2.252738 6.509389 3.634592 48 1 0 -1.361422 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437624 3.888979 5.596777 2.839473 0.000000 6 N 5.918184 5.188617 6.204029 3.084469 1.348401 7 N 7.623476 5.338839 5.635644 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368711 9 N 9.343694 12.686287 13.152305 9.015058 10.156670 10 C 7.200604 5.852152 6.175037 4.054933 2.080286 11 C 6.592669 4.030833 5.232575 3.793923 1.345090 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713131 3.807955 5.596435 2.953833 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328848 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776016 4.075627 5.330349 19 C 8.184337 11.569829 12.251693 7.980685 9.156944 20 C 3.980199 7.628676 9.475721 4.753256 6.040095 21 C 4.696307 8.719645 10.832600 6.077248 7.038117 22 C 6.070203 9.945189 11.629832 6.963825 7.947073 23 C 6.760149 10.211669 11.211526 6.766886 7.989238 24 C 6.292575 9.302965 9.906619 5.608482 7.124747 25 C 4.977725 7.983203 8.967962 4.470132 6.101136 26 C 5.258971 2.373200 3.623438 2.355922 3.014535 27 C 6.417999 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076509 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149042 30 C 6.917965 2.342494 3.607040 4.794257 4.712974 31 C 5.597730 1.353304 4.065543 3.683143 3.682948 32 H 7.984183 6.927343 6.825311 4.780875 3.122297 33 H 6.780869 3.426219 5.023143 4.279773 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221735 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730380 11.362261 6.580455 7.292214 38 H 6.767612 10.808250 12.679059 7.986220 8.798243 39 H 7.118222 9.743072 9.745500 5.795173 7.449810 40 H 4.921006 7.362156 7.956838 3.617957 5.598931 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763673 5.444105 44 H 4.150877 2.310001 6.141866 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723382 2.041691 46 H 4.206341 4.649648 5.473415 2.616816 5.170676 47 H 3.463874 4.388757 6.571204 3.937270 5.953896 48 H 4.608625 3.471175 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418964 0.000000 9 N 9.165246 11.246001 7.628085 0.000000 10 C 1.320725 1.357187 5.721059 9.932391 0.000000 11 C 2.201813 1.320710 5.656397 11.324939 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296247 4.405668 2.967811 10.007295 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169732 10.357144 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224959 7.352870 1.377458 6.859067 6.529222 19 C 8.230973 10.370671 6.482976 1.162281 9.083451 20 C 5.612500 7.850215 2.461056 5.390268 6.832293 21 C 6.527312 8.781608 3.730561 4.829838 7.703868 22 C 7.251715 9.502131 4.874919 3.508114 8.319188 23 C 7.175280 9.381423 5.086048 2.591316 8.147606 24 C 6.350492 8.512171 4.248105 3.509706 7.323599 25 C 5.516719 7.707612 2.867416 4.831874 6.624787 26 C 4.029904 4.367322 4.424534 11.343386 4.657592 27 C 4.405101 4.470039 5.182394 11.512816 4.780385 28 C 5.492083 5.049190 6.531706 12.827135 5.631158 29 C 6.183694 5.512568 7.205238 13.915918 6.307436 30 C 5.923178 5.425255 6.685441 13.785934 6.214359 31 C 4.914942 4.873022 5.359981 12.565626 5.439389 32 H 2.099875 2.149909 6.339082 9.630589 1.081780 33 H 3.230547 2.148194 6.152338 12.270768 3.145010 34 H 3.233823 5.008847 1.918665 8.161365 4.367771 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897158 9.108576 4.071664 5.633649 8.099606 38 H 8.084155 10.316577 5.833853 3.489413 9.120586 39 H 6.609890 8.654980 4.888187 3.492786 7.460743 40 H 5.103519 7.185873 2.519627 5.646646 6.187530 41 H 4.193189 4.530806 4.925960 10.705735 4.579124 42 H 7.131742 6.238969 8.278720 14.917989 7.133556 43 H 6.719492 6.099575 7.445999 14.697893 6.984754 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513537 4.184655 2.758889 9.213841 3.743959 46 H 5.629793 6.947299 2.986553 9.629677 6.653494 47 H 6.630695 7.912300 3.468101 10.536594 7.734312 48 H 6.079512 6.931706 4.176625 11.319176 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663249 4.379510 4.266000 3.667915 4.343604 19 C 10.363288 8.961944 8.923799 8.915193 9.256439 20 C 7.376894 5.359675 5.278812 4.930374 5.474304 21 C 8.370715 6.405217 6.525330 6.142852 6.763747 22 C 9.248881 7.484372 7.591476 7.340464 7.878835 23 C 9.245331 7.672711 7.624173 7.538420 7.927534 24 C 8.354874 6.826162 6.591802 6.594008 6.867149 25 C 7.378076 5.627199 5.336129 5.232289 5.557641 26 C 3.298288 2.514117 1.523572 2.534598 2.995492 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360859 4.392171 3.848247 4.420255 4.636862 31 C 3.670338 3.108360 2.562048 3.123347 3.615403 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577797 4.862021 5.900531 34 H 4.372494 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124335 5.740306 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089336 8.347518 8.554446 8.272134 8.857642 39 H 8.600634 7.281846 6.932490 7.069982 7.209768 40 H 6.823203 5.136262 4.616790 4.606911 4.785973 41 H 3.998285 3.821011 2.723475 3.860208 3.814030 42 H 5.520429 6.128241 5.434207 6.172840 6.060033 43 H 5.011316 5.073069 4.697481 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217810 2.780721 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232395 6.549338 10.522920 7.366381 28 C 6.123721 8.524807 7.901937 11.858102 8.746118 29 C 6.573578 8.983548 8.547984 12.907238 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924998 7.037816 8.875338 7.129689 33 H 5.723045 7.621149 7.213003 11.279482 8.074445 34 H 2.433736 4.182067 3.166856 7.099150 3.777695 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925184 10.613749 43 H 6.513481 8.772833 8.661210 13.620061 9.866841 44 H 3.380939 5.136976 5.004843 9.877476 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764025 4.794097 4.184389 8.566089 5.079598 47 H 2.689797 4.480956 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028006 7.919015 6.708079 27 C 8.699063 9.606957 9.361169 8.138787 7.053646 28 C 10.081867 10.990138 10.720330 9.476311 8.415472 29 C 10.842400 11.850330 11.706962 10.517740 9.375589 30 C 10.324182 11.431936 11.451325 10.356732 9.125759 31 C 8.970231 10.101687 10.182171 9.139728 7.877111 32 H 7.909150 8.356766 8.081553 7.312777 6.805702 33 H 9.096045 10.058653 10.111662 9.203641 8.147071 34 H 5.108787 6.001954 5.846324 4.728038 3.535709 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251523 9.044769 8.667685 7.393287 6.409453 42 H 11.919853 12.916813 12.744680 11.534959 10.414687 43 H 11.054071 12.214038 12.316562 11.267977 10.004392 44 H 7.091750 8.249159 8.559218 7.780418 6.544214 45 H 5.418952 6.519000 6.815084 6.093767 4.902956 46 H 6.434930 7.421302 7.300127 6.144268 4.914785 47 H 6.773295 7.928657 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615729 6.440116 7.206130 7.217655 33 H 3.136285 3.644307 4.053005 4.054681 3.593218 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595731 10.023719 9.207847 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141683 8.176629 9.460159 10.594233 10.575123 40 H 5.886797 6.115956 7.455495 8.464834 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321231 3.652124 4.734628 5.440584 5.223459 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187378 3.925210 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999037 4.948893 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848136 8.728330 8.546202 5.224231 5.204020 37 H 9.140561 8.371144 9.278349 5.638608 6.814368 38 H 11.037106 9.115499 10.903059 7.026462 8.939473 39 H 9.435257 7.361235 9.473857 5.014774 8.079274 40 H 7.117540 6.436928 7.552898 2.747225 5.623715 41 H 3.368710 5.271330 4.201180 3.168953 4.519356 42 H 3.389584 7.988493 4.821700 6.929528 6.058659 43 H 2.135534 8.008321 4.105460 6.553393 4.570350 44 H 2.801736 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592405 3.791100 2.551828 3.022915 46 H 4.247163 7.396643 6.232339 2.647488 3.061983 47 H 4.426496 8.581569 6.823104 3.881604 2.514065 48 H 3.065148 7.872422 5.721177 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807343 10.091254 7.329135 5.426683 42 H 11.086757 12.243458 13.919491 11.570090 9.483834 43 H 9.718838 11.164162 13.134052 11.538742 9.227550 44 H 6.027996 7.105908 9.058785 8.293875 6.098493 45 H 4.823532 5.523755 7.339806 6.663889 4.587506 46 H 5.805577 6.870572 8.446511 6.371674 4.036135 47 H 5.371658 6.958674 8.857628 7.539992 5.153651 48 H 6.700754 8.106610 9.918253 8.081822 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978338 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396255 6.058947 4.762471 4.400699 47 H 4.892262 6.873387 5.985405 4.909549 4.820882 48 H 3.550011 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899325476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000000136 -0.000000302 2 9 0.000000192 0.000000548 0.000000323 3 9 0.000000293 0.000000951 0.000000234 4 8 0.000000084 0.000000180 0.000000033 5 7 0.000000197 0.000000059 0.000000544 6 7 -0.000000020 -0.000000112 0.000000486 7 7 0.000000263 0.000000058 0.000000902 8 7 -0.000000062 -0.000000163 -0.000000238 9 7 -0.000000412 -0.000001281 -0.000000654 10 6 0.000000062 -0.000000015 0.000000737 11 6 0.000000086 0.000000171 0.000000709 12 6 -0.000000046 0.000000082 0.000000351 13 6 -0.000000007 0.000000177 0.000000029 14 6 0.000000027 0.000000286 -0.000000137 15 6 0.000000079 0.000000416 -0.000000340 16 6 -0.000000005 -0.000000006 -0.000000151 17 6 -0.000000188 -0.000000451 -0.000000284 18 6 -0.000000123 -0.000000340 -0.000000455 19 6 -0.000000348 -0.000001131 -0.000000565 20 6 -0.000000174 -0.000000620 -0.000000374 21 6 -0.000000266 -0.000000850 -0.000000355 22 6 -0.000000341 -0.000001025 -0.000000484 23 6 -0.000000275 -0.000000960 -0.000000580 24 6 -0.000000178 -0.000000717 -0.000000419 25 6 -0.000000202 -0.000000498 -0.000000459 26 6 0.000000100 0.000000521 0.000000232 27 6 0.000000164 0.000000644 0.000000177 28 6 0.000000243 0.000000857 0.000000316 29 6 0.000000277 0.000001001 0.000000362 30 6 0.000000268 0.000000898 0.000000360 31 6 0.000000226 0.000000621 0.000000357 32 1 0.000000045 -0.000000212 0.000000773 33 1 0.000000171 0.000000345 0.000000748 34 1 -0.000000013 0.000000006 -0.000000067 35 1 0.000000057 0.000000290 -0.000000023 36 1 -0.000000206 -0.000000559 -0.000000421 37 1 -0.000000269 -0.000000914 -0.000000388 38 1 -0.000000365 -0.000001218 -0.000000501 39 1 -0.000000233 -0.000000639 -0.000000539 40 1 -0.000000130 -0.000000324 -0.000000418 41 1 0.000000154 0.000000508 0.000000086 42 1 0.000000337 0.000001187 0.000000427 43 1 0.000000306 0.000000985 0.000000457 44 1 0.000000071 0.000000164 0.000000423 45 1 0.000000043 -0.000000147 0.000000249 46 1 0.000000023 0.000000342 -0.000000412 47 1 0.000000029 0.000000407 -0.000000481 48 1 0.000000107 0.000000613 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000457 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 0.000000028 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 21 108 DE= -4.59D-11 DEPred=-1.83D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 Eigenvalues --- 0.00205 0.00314 0.00321 0.00404 0.00725 Eigenvalues --- 0.00867 0.00952 0.01297 0.01504 0.01670 Eigenvalues --- 0.01805 0.01906 0.02039 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02299 0.02402 Eigenvalues --- 0.02447 0.02503 0.03168 0.04603 0.04763 Eigenvalues --- 0.04846 0.05033 0.05452 0.05542 0.05599 Eigenvalues --- 0.05793 0.05934 0.06193 0.06688 0.07375 Eigenvalues --- 0.07457 0.08520 0.08755 0.09833 0.12728 Eigenvalues --- 0.14879 0.15335 0.15808 0.15904 0.15960 Eigenvalues --- 0.15990 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16026 0.16100 0.16213 0.17039 0.18201 Eigenvalues --- 0.19148 0.19536 0.21094 0.21598 0.22115 Eigenvalues --- 0.22196 0.22881 0.23075 0.23491 0.23854 Eigenvalues --- 0.24124 0.24549 0.24817 0.24906 0.25035 Eigenvalues --- 0.25221 0.25296 0.25753 0.26323 0.26421 Eigenvalues --- 0.27306 0.28318 0.29535 0.30286 0.30813 Eigenvalues --- 0.32986 0.33543 0.34453 0.34496 0.34545 Eigenvalues --- 0.34695 0.34767 0.34832 0.34999 0.35354 Eigenvalues --- 0.35417 0.35449 0.35463 0.35499 0.35531 Eigenvalues --- 0.35698 0.35931 0.36013 0.36559 0.36908 Eigenvalues --- 0.39607 0.40924 0.41704 0.42218 0.42458 Eigenvalues --- 0.43040 0.44047 0.45469 0.45727 0.46771 Eigenvalues --- 0.46912 0.46933 0.47121 0.47645 0.47730 Eigenvalues --- 0.48078 0.48806 0.49425 0.51523 0.52476 Eigenvalues --- 0.52964 0.54298 0.54699 0.56882 0.59666 Eigenvalues --- 0.62737 0.68165 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.81943046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04801673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 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D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03481 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 -0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36194 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80658 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34189 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87530 0.00000 0.00000 0.00002 0.00002 2.87532 D74 -0.26788 0.00000 0.00000 0.00002 0.00002 -0.26786 D75 -0.28252 0.00000 0.00000 0.00002 0.00002 -0.28250 D76 2.85748 0.00000 0.00000 0.00002 0.00002 2.85751 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.878136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003625 10.810994 2.800689 3 9 0 2.378681 9.373282 -0.043542 4 8 0 1.081967 8.428589 4.470358 5 7 0 1.113428 11.198613 5.093700 6 7 0 2.112952 10.926792 5.956978 7 7 0 2.706338 12.604618 4.562062 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762719 4.214044 11.975187 10 6 0 3.041600 11.794650 5.598164 11 6 0 1.484729 12.195780 4.270862 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454438 16 6 0 -1.473502 7.892417 5.806011 17 6 0 -2.183347 7.278046 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694995 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364921 10.059889 22 6 0 0.815814 5.791401 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268822 5.362953 9.014390 25 6 0 1.328931 5.935810 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848191 6.108824 33 1 0 0.841443 12.588986 3.495920 34 1 0 0.910507 7.991737 5.326742 35 1 0 -2.211842 8.971962 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028044 6.773273 10.479551 38 1 0 0.624560 5.739808 11.976433 39 1 0 3.197534 4.971929 8.612787 40 1 0 1.520109 5.990009 7.106793 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832053 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256296 10.108688 6.144612 46 1 0 -0.477089 6.499359 3.636593 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361432 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437632 3.888980 5.596781 2.839468 0.000000 6 N 5.918185 5.188620 6.204051 3.084475 1.348401 7 N 7.623485 5.338847 5.635644 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686288 13.152306 9.015059 10.156664 10 C 7.200606 5.852157 6.175057 4.054932 2.080287 11 C 6.592682 4.030839 5.232564 3.793908 1.345090 12 C 4.083426 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978926 5.913619 18 C 2.540977 6.344315 8.776015 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040095 21 C 4.696307 8.719656 10.832608 6.077259 7.038137 22 C 6.070203 9.945198 11.629840 6.963834 7.947089 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302958 9.906611 5.608474 7.124723 25 C 4.977727 7.983197 8.967953 4.470122 6.101110 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927349 6.825340 4.780877 3.122297 33 H 6.780887 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837493 37 H 4.420316 8.730399 11.362276 6.580473 7.292252 38 H 6.767612 10.808263 12.679072 7.986234 8.798270 39 H 7.118224 9.743060 9.745484 5.795157 7.449770 40 H 4.921009 7.362142 7.956819 3.617932 5.598883 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150892 2.309999 6.141866 3.358601 2.072825 45 H 3.490245 3.837736 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463862 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165236 11.245982 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468087 13 C 3.296253 4.405665 2.967811 10.007297 4.286087 14 C 4.603638 5.889724 2.476341 10.045965 5.720847 15 C 5.732352 6.921328 3.169734 10.357149 6.773210 16 C 4.700306 6.420539 1.303961 8.888598 5.971330 17 C 6.012181 8.027279 2.305312 7.756420 7.328323 18 C 5.224954 7.352867 1.377458 6.859068 6.529216 19 C 8.230964 10.370653 6.482977 1.162281 9.083434 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527327 8.781626 3.730564 4.829838 7.703882 22 C 7.251726 9.502143 4.874921 3.508114 8.319198 23 C 7.175271 9.381408 5.086049 2.591316 8.147590 24 C 6.350462 8.512130 4.248104 3.509707 7.323558 25 C 5.516687 7.707573 2.867414 4.831874 6.624747 26 C 4.029916 4.367323 4.424533 11.343387 4.657601 27 C 4.405119 4.470038 5.182393 11.512817 4.780400 28 C 5.492102 5.049192 6.531705 12.827137 5.631176 29 C 6.183710 5.512575 7.205237 13.915919 6.307454 30 C 5.923190 5.425263 6.685441 13.785935 6.214373 31 C 4.914951 4.873028 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339071 9.630566 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.880997 8.917278 3.349076 7.712243 8.181609 37 H 6.897191 9.108616 4.071669 5.633648 8.099640 38 H 8.084179 10.316604 5.833856 3.489412 9.120609 39 H 6.609843 8.654917 4.888184 3.492787 7.460682 40 H 5.103466 7.185809 2.519622 5.646646 6.187467 41 H 4.193209 4.530801 4.925958 10.705737 4.579139 42 H 7.131760 6.238977 8.278719 14.917990 7.133575 43 H 6.719501 6.099585 7.446000 14.697894 6.984767 44 H 3.257112 3.959037 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629801 6.947294 2.986556 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663250 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915195 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370736 6.405238 6.525342 6.142855 6.763745 22 C 9.248896 7.484389 7.591486 7.340468 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927537 24 C 8.354842 6.826150 6.591795 6.594007 6.867157 25 C 7.378044 5.627185 5.336121 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655938 29 C 4.688087 5.080355 4.350369 5.121804 5.095514 30 C 4.360859 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577785 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740316 5.872068 4.948581 5.669579 37 H 8.617739 6.560514 6.818320 6.309486 7.041295 38 H 10.089365 8.347543 8.554461 8.272139 8.857639 39 H 8.600583 7.281823 6.932476 7.069980 7.209779 40 H 6.823148 5.136231 4.616771 4.606908 4.785987 41 H 3.998271 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869350 7.232395 6.549338 10.522921 7.366381 28 C 6.123720 8.524806 7.901937 11.858103 8.746119 29 C 6.573578 8.983549 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755058 7.924993 7.037806 8.875315 7.129676 33 H 5.723046 7.621164 7.213007 11.279473 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624705 13.925186 10.613750 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380944 5.136989 5.004852 9.877480 6.125027 45 H 2.551098 3.918054 3.530348 8.123075 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074306 9.028007 7.919008 6.708071 27 C 8.699072 9.606966 9.361170 8.138779 7.053637 28 C 10.081876 10.990146 10.720330 9.476304 8.415464 29 C 10.842410 11.850339 11.706963 10.517732 9.375582 30 C 10.324192 11.431946 11.451326 10.356725 9.125751 31 C 8.970242 10.101696 10.182172 9.139722 7.877104 32 H 7.909160 8.356771 8.081532 7.312731 6.805658 33 H 9.096068 10.058670 10.111655 9.203612 8.147042 34 H 5.108797 6.001963 5.846325 4.728031 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928612 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044777 8.667686 7.393278 6.409443 42 H 11.919863 12.916822 12.744681 11.534952 10.414680 43 H 11.054081 12.214047 12.316564 11.267970 10.004385 44 H 7.091772 8.249178 8.559223 7.780408 6.544204 45 H 5.418975 6.519018 6.815087 6.093755 4.902941 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773288 7.928653 8.083770 7.120472 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206153 7.217672 33 H 3.136267 3.644279 4.052977 4.054660 3.593207 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336906 9.143968 10.513555 11.160277 10.517654 38 H 10.053597 10.631720 12.017027 12.847765 12.383283 39 H 8.141669 8.176614 9.460144 10.594219 10.575110 40 H 5.886779 6.115936 7.455477 8.464817 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776946 3.481403 0.000000 36 H 7.848139 8.728327 8.546221 5.224233 5.204019 37 H 9.140580 8.371174 9.278394 5.638624 6.814374 38 H 11.037120 9.115519 10.903090 7.026474 8.939478 39 H 9.435244 7.361167 9.473808 5.014761 8.079271 40 H 7.117524 6.436862 7.552846 2.747201 5.623711 41 H 3.368710 5.271351 4.201151 3.168953 4.519356 42 H 3.389585 7.988518 4.821680 6.929527 6.058660 43 H 2.135534 8.008337 4.105457 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562765 45 H 4.102392 4.592399 3.791105 2.551827 3.022911 46 H 4.247163 7.396649 6.232324 2.647493 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872430 5.721163 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807359 10.091267 7.329119 5.426662 42 H 11.086757 12.243475 13.919505 11.570076 9.483818 43 H 9.718841 11.164180 13.134066 11.538729 9.227536 44 H 6.028010 7.105944 9.058812 8.293855 6.098467 45 H 4.823543 5.523792 7.339833 6.663867 4.587475 46 H 5.805570 6.870565 8.446507 6.371688 4.036153 47 H 5.371648 6.958659 8.857619 7.540011 5.153675 48 H 6.700748 8.106606 9.918251 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899353817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2123 320. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000000161 -0.000000156 2 9 0.000000163 0.000000546 0.000000300 3 9 0.000000238 0.000000990 0.000000258 4 8 0.000000020 0.000000159 -0.000000121 5 7 0.000000024 0.000000003 0.000000553 6 7 0.000000014 -0.000000111 0.000000623 7 7 0.000000022 0.000000182 0.000000829 8 7 -0.000000106 -0.000000154 -0.000000275 9 7 -0.000000441 -0.000001257 -0.000000674 10 6 0.000000096 -0.000000230 0.000000625 11 6 0.000000127 0.000000214 0.000000766 12 6 0.000000254 0.000000099 0.000000287 13 6 0.000000178 0.000000333 0.000000170 14 6 0.000000092 0.000000119 -0.000000094 15 6 0.000000002 0.000000419 -0.000000306 16 6 -0.000000088 -0.000000067 -0.000000216 17 6 -0.000000100 -0.000000362 -0.000000442 18 6 -0.000000118 -0.000000489 -0.000000140 19 6 -0.000000120 -0.000001286 -0.000000411 20 6 -0.000000202 -0.000000551 -0.000000445 21 6 -0.000000274 -0.000000801 -0.000000579 22 6 -0.000000404 -0.000000951 -0.000000457 23 6 -0.000000399 -0.000000900 -0.000000512 24 6 -0.000000316 -0.000000656 -0.000000739 25 6 -0.000000243 -0.000000514 -0.000000401 26 6 0.000000213 0.000000503 0.000000140 27 6 0.000000189 0.000000590 0.000000201 28 6 0.000000237 0.000000865 0.000000195 29 6 0.000000333 0.000001003 0.000000368 30 6 0.000000250 0.000000875 0.000000444 31 6 0.000000134 0.000000680 0.000000192 32 1 0.000000067 -0.000000205 0.000000790 33 1 0.000000208 0.000000372 0.000000806 34 1 -0.000000026 -0.000000028 0.000000046 35 1 0.000000099 0.000000344 -0.000000039 36 1 -0.000000188 -0.000000592 -0.000000376 37 1 -0.000000254 -0.000000872 -0.000000366 38 1 -0.000000337 -0.000001205 -0.000000460 39 1 -0.000000195 -0.000000692 -0.000000504 40 1 -0.000000131 -0.000000365 -0.000000394 41 1 0.000000115 0.000000544 0.000000128 42 1 0.000000356 0.000001183 0.000000434 43 1 0.000000292 0.000000987 0.000000457 44 1 0.000000112 0.000000130 0.000000413 45 1 -0.000000031 -0.000000063 0.000000290 46 1 0.000000054 0.000000382 -0.000000409 47 1 0.000000045 0.000000391 -0.000000503 48 1 0.000000118 0.000000601 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000460 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 0.000000049 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 21 109 DE= 2.32D-11 DEPred=-7.88D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Eigenvalues --- 0.00208 0.00299 0.00325 0.00408 0.00738 Eigenvalues --- 0.00867 0.00959 0.01303 0.01497 0.01666 Eigenvalues --- 0.01805 0.01906 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02153 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02293 0.02296 0.02410 Eigenvalues --- 0.02448 0.02502 0.03170 0.04605 0.04752 Eigenvalues --- 0.04863 0.05026 0.05466 0.05548 0.05598 Eigenvalues --- 0.05722 0.05974 0.06223 0.06690 0.07397 Eigenvalues --- 0.07453 0.08506 0.08746 0.09834 0.12724 Eigenvalues --- 0.14878 0.15332 0.15851 0.15902 0.15961 Eigenvalues --- 0.15990 0.16000 0.16004 0.16012 0.16017 Eigenvalues --- 0.16025 0.16102 0.16216 0.17040 0.18289 Eigenvalues --- 0.19087 0.19532 0.20990 0.21654 0.22112 Eigenvalues --- 0.22245 0.22885 0.23067 0.23490 0.23842 Eigenvalues --- 0.24120 0.24529 0.24810 0.24905 0.25035 Eigenvalues --- 0.25216 0.25288 0.25749 0.26321 0.26421 Eigenvalues --- 0.27269 0.28337 0.29531 0.30296 0.30804 Eigenvalues --- 0.32996 0.33539 0.34452 0.34498 0.34545 Eigenvalues --- 0.34696 0.34774 0.34838 0.34995 0.35354 Eigenvalues --- 0.35417 0.35454 0.35463 0.35499 0.35532 Eigenvalues --- 0.35698 0.35932 0.36016 0.36566 0.36972 Eigenvalues --- 0.39585 0.40995 0.41717 0.42366 0.42502 Eigenvalues --- 0.43031 0.44136 0.45453 0.45654 0.46735 Eigenvalues --- 0.46918 0.46932 0.47199 0.47643 0.47721 Eigenvalues --- 0.48077 0.48810 0.49367 0.51546 0.52424 Eigenvalues --- 0.52930 0.54292 0.54651 0.56884 0.59654 Eigenvalues --- 0.62717 0.68221 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.29891994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07879947D-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 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.558655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974936 6.691586 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378694 9.373299 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113419 11.198616 5.093701 6 7 0 2.112957 10.926788 5.956960 7 7 0 2.706309 12.604645 4.562066 8 7 0 -0.487936 7.381306 6.489929 9 7 0 3.762712 4.214033 11.975187 10 6 0 3.041593 11.794660 5.598148 11 6 0 1.484700 12.195802 4.270877 12 6 0 -0.111032 10.433426 5.112744 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473501 7.892409 5.806008 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033492 7.768709 19 6 0 2.979413 4.694986 11.263833 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114464 6.364960 10.059893 22 6 0 0.815831 5.791438 10.910036 23 6 0 2.015226 5.285469 10.389869 24 6 0 2.268800 5.362906 9.014384 25 6 0 1.328910 5.935765 8.172655 26 6 0 0.064174 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993760 11.848201 6.108796 33 1 0 0.841399 12.589016 3.495951 34 1 0 0.910511 7.991731 5.326741 35 1 0 -2.211838 8.971952 4.139191 36 1 0 -2.733394 7.070422 8.955205 37 1 0 -1.028009 6.773348 10.479558 38 1 0 0.624592 5.739878 11.976442 39 1 0 3.197496 4.971848 8.612778 40 1 0 1.520074 5.989933 7.106782 41 1 0 1.956583 8.684927 2.416849 42 1 0 0.447562 10.832064 -0.976952 43 1 0 -1.582525 11.482808 0.372540 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256296 10.108680 6.144615 46 1 0 -0.477076 6.499355 3.636591 47 1 0 -2.252736 6.509387 3.634590 48 1 0 -1.361419 7.422658 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437622 3.888977 5.596775 2.839474 0.000000 6 N 5.918185 5.188615 6.204021 3.084466 1.348401 7 N 7.623474 5.338836 5.635645 4.481781 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368713 9 N 9.343694 12.686287 13.152308 9.015060 10.156673 10 C 7.200604 5.852148 6.175031 4.054934 2.080286 11 C 6.592666 4.030830 5.232580 3.793929 1.345090 12 C 4.083414 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953833 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522845 4.978924 5.913610 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569830 12.251695 7.980687 9.156947 20 C 3.980199 7.628676 9.475722 4.753256 6.040096 21 C 4.696307 8.719640 10.832598 6.077245 7.038110 22 C 6.070203 9.945185 11.629831 6.963823 7.947068 23 C 6.760149 10.211668 11.211528 6.766887 7.989240 24 C 6.292574 9.302968 9.906624 5.608487 7.124758 25 C 4.977725 7.983207 8.967967 4.470138 6.101147 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984184 6.927340 6.825302 4.780875 3.122297 33 H 6.780864 3.426216 5.023154 4.279781 2.135418 34 H 4.107567 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238953 10.602546 6.042802 6.837482 37 H 4.420318 8.730372 11.362255 6.580449 7.292199 38 H 6.767613 10.808244 12.679056 7.986216 8.798233 39 H 7.118221 9.743078 9.745508 5.795181 7.449827 40 H 4.921005 7.362163 7.956847 3.617968 5.598950 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987684 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150873 2.310001 6.141866 3.358601 2.072824 45 H 3.490234 3.837740 6.765882 2.723382 2.041691 46 H 4.206342 4.649649 5.473418 2.616816 5.170677 47 H 3.463876 4.388757 6.571205 3.937270 5.953896 48 H 4.608627 3.471176 4.877811 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429351 6.418967 0.000000 9 N 9.165251 11.246009 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932399 0.000000 11 C 2.201813 1.320710 5.656400 11.324945 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169731 10.357145 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027271 2.305312 7.756419 7.328324 18 C 5.224961 7.352872 1.377458 6.859067 6.529225 19 C 8.230978 10.370679 6.482977 1.162281 9.083459 20 C 5.612503 7.850219 2.461056 5.390268 6.832297 21 C 6.527307 8.781602 3.730560 4.829839 7.703863 22 C 7.251711 9.502127 4.874918 3.508114 8.319185 23 C 7.175285 9.381430 5.086048 2.591316 8.147612 24 C 6.350505 8.512188 4.248106 3.509707 7.323615 25 C 5.516732 7.707628 2.867418 4.831874 6.624803 26 C 4.029899 4.367322 4.424534 11.343387 4.657588 27 C 4.405094 4.470041 5.182395 11.512818 4.780381 28 C 5.492075 5.049190 6.531706 12.827138 5.631152 29 C 6.183687 5.512566 7.205238 13.915920 6.307430 30 C 5.923173 5.425251 6.685441 13.785935 6.214354 31 C 4.914938 4.873020 5.359981 12.565627 5.439385 32 H 2.099875 2.149909 6.339086 9.630600 1.081780 33 H 3.230547 2.148194 6.152340 12.270773 3.145010 34 H 3.233823 5.008852 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880998 8.917267 3.349076 7.712240 8.181609 37 H 6.897146 9.108560 4.071662 5.633650 8.099592 38 H 8.084147 10.316567 5.833852 3.489413 9.120577 39 H 6.609909 8.655006 4.888188 3.492786 7.460768 40 H 5.103541 7.185899 2.519629 5.646647 6.187556 41 H 4.193182 4.530810 4.925960 10.705738 4.579121 42 H 7.131736 6.238967 8.278720 14.917991 7.133550 43 H 6.719487 6.099570 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970526 4.115810 45 H 2.513539 4.184655 2.758889 9.213841 3.743960 46 H 5.629791 6.947303 2.986552 9.629677 6.653495 47 H 6.630695 7.912302 3.468101 10.536595 7.734313 48 H 6.079509 6.931707 4.176624 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880323 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204849 4.782259 4.812764 3.912265 4.670030 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363293 8.961944 8.923799 8.915194 9.256439 20 C 7.376895 5.359673 5.278812 4.930374 5.474305 21 C 8.370707 6.405210 6.525326 6.142850 6.763749 22 C 9.248875 7.484365 7.591472 7.340463 7.878836 23 C 9.245335 7.672710 7.624173 7.538420 7.927534 24 C 8.354887 6.826168 6.591806 6.594009 6.867148 25 C 7.378089 5.627205 5.336134 5.232290 5.557640 26 C 3.298291 2.514117 1.523572 2.534598 2.995493 27 C 3.712768 3.581058 2.532266 3.619931 3.662262 28 C 4.377269 4.721314 3.806759 4.767250 4.655942 29 C 4.688092 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420255 4.636863 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212136 6.624356 7.623704 33 H 1.081186 2.857921 3.577801 4.862022 5.900535 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124331 5.740303 5.872064 4.948582 5.669586 37 H 8.617681 6.560466 6.818293 6.309477 7.041302 38 H 10.089325 8.347508 8.554441 8.272133 8.857644 39 H 8.600656 7.281856 6.932497 7.069985 7.209766 40 H 6.823226 5.136275 4.616800 4.606914 4.785970 41 H 3.998291 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060034 43 H 5.011313 5.073069 4.697480 5.095205 5.350199 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058084 4.217811 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861870 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232394 6.549338 10.522922 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606917 11.485192 7.761880 32 H 6.755065 7.925000 7.037819 8.875347 7.129695 33 H 5.723045 7.621144 7.213002 11.279486 8.074446 34 H 2.433737 4.182067 3.166857 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646854 2.672975 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684991 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758839 6.901163 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380937 5.136971 5.004840 9.877475 6.125018 45 H 2.551097 3.918041 3.530340 8.123071 4.475484 46 H 2.764024 4.794098 4.184389 8.566089 5.079598 47 H 2.689798 4.480958 4.392637 9.427237 5.577713 48 H 3.434260 5.704088 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028007 7.919019 6.708084 27 C 8.699060 9.606955 9.361171 8.138792 7.053651 28 C 10.081864 10.990136 10.720331 9.476316 8.415477 29 C 10.842397 11.850328 11.706963 10.517744 9.375594 30 C 10.324178 11.431933 11.451326 10.356736 9.125763 31 C 8.970227 10.101683 10.182171 9.139732 7.877115 32 H 7.909146 8.356764 8.081561 7.312796 6.805720 33 H 9.096036 10.058647 10.111665 9.203654 8.147084 34 H 5.108785 6.001952 5.846325 4.728042 3.535715 35 H 6.800742 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249018 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044767 8.667687 7.393292 6.409458 42 H 11.919850 12.916811 12.744681 11.534964 10.414692 43 H 11.054066 12.214034 12.316562 11.267980 10.004396 44 H 7.091741 8.249152 8.559217 7.780422 6.544219 45 H 5.418943 6.518992 6.815083 6.093771 4.902962 46 H 6.434932 7.421304 7.300126 6.144266 4.914783 47 H 6.773299 7.928661 8.083766 7.120456 5.809584 48 H 7.826725 8.928721 8.928241 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440108 7.206122 7.217648 33 H 3.136291 3.644317 4.053015 4.054688 3.593221 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595730 10.023718 9.207846 37 H 8.336881 9.143945 10.513532 11.160253 10.517629 38 H 10.053578 10.631702 12.017009 12.847747 12.383264 39 H 8.141691 8.176638 9.460167 10.594241 10.575130 40 H 5.886806 6.115965 7.455504 8.464842 8.307028 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734630 5.440586 5.223461 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187379 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999039 4.948898 0.000000 35 H 2.827372 7.117696 4.776941 3.481404 0.000000 36 H 7.848134 8.728333 8.546196 5.224232 5.204020 37 H 9.140553 8.371132 9.278332 5.638602 6.814365 38 H 11.037100 9.115491 10.903047 7.026459 8.939472 39 H 9.435264 7.361263 9.473878 5.014781 8.079276 40 H 7.117548 6.436955 7.552920 2.747237 5.623718 41 H 3.368710 5.271324 4.201192 3.168952 4.519356 42 H 3.389584 7.988484 4.821707 6.929528 6.058659 43 H 2.135534 8.008315 4.105460 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562762 45 H 4.102394 4.592406 3.791098 2.551828 3.022916 46 H 4.247164 7.396642 6.232345 2.647488 3.061983 47 H 4.426497 8.581569 6.823106 3.881604 2.514065 48 H 3.065149 7.872420 5.721182 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300533 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807338 10.091250 7.329144 5.426693 42 H 11.086756 12.243451 13.919487 11.570098 9.483842 43 H 9.718837 11.164154 13.134046 11.538749 9.227557 44 H 6.027991 7.105893 9.058774 8.293884 6.098504 45 H 4.823529 5.523740 7.339796 6.663898 4.587519 46 H 5.805578 6.870574 8.446514 6.371670 4.036130 47 H 5.371660 6.958680 8.857633 7.539987 5.153644 48 H 6.700755 8.106611 9.918254 8.081821 5.696862 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058948 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909548 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898731245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 580. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000000137 -0.000000269 2 9 0.000000201 0.000000548 0.000000320 3 9 0.000000283 0.000000955 0.000000229 4 8 0.000000121 0.000000233 -0.000000084 5 7 0.000000210 -0.000000008 0.000000571 6 7 -0.000000047 -0.000000013 0.000000538 7 7 0.000000290 0.000000091 0.000000905 8 7 -0.000000080 -0.000000137 -0.000000278 9 7 -0.000000438 -0.000001268 -0.000000678 10 6 0.000000054 -0.000000096 0.000000700 11 6 0.000000094 0.000000171 0.000000727 12 6 -0.000000025 0.000000071 0.000000319 13 6 -0.000000007 0.000000232 0.000000008 14 6 0.000000053 0.000000217 -0.000000152 15 6 0.000000083 0.000000421 -0.000000329 16 6 -0.000000038 -0.000000030 -0.000000101 17 6 -0.000000216 -0.000000446 -0.000000273 18 6 -0.000000105 -0.000000325 -0.000000490 19 6 -0.000000389 -0.000001098 -0.000000600 20 6 -0.000000160 -0.000000617 -0.000000393 21 6 -0.000000243 -0.000000871 -0.000000314 22 6 -0.000000269 -0.000001054 -0.000000524 23 6 -0.000000281 -0.000000960 -0.000000574 24 6 -0.000000201 -0.000000718 -0.000000338 25 6 -0.000000184 -0.000000503 -0.000000443 26 6 0.000000118 0.000000503 0.000000217 27 6 0.000000164 0.000000641 0.000000181 28 6 0.000000232 0.000000855 0.000000310 29 6 0.000000314 0.000000998 0.000000354 30 6 0.000000252 0.000000903 0.000000378 31 6 0.000000187 0.000000628 0.000000341 32 1 0.000000038 -0.000000204 0.000000764 33 1 0.000000165 0.000000355 0.000000732 34 1 -0.000000049 -0.000000067 0.000000082 35 1 0.000000066 0.000000308 -0.000000021 36 1 -0.000000225 -0.000000565 -0.000000420 37 1 -0.000000286 -0.000000918 -0.000000384 38 1 -0.000000370 -0.000001222 -0.000000523 39 1 -0.000000243 -0.000000625 -0.000000538 40 1 -0.000000121 -0.000000323 -0.000000431 41 1 0.000000144 0.000000512 0.000000087 42 1 0.000000337 0.000001185 0.000000428 43 1 0.000000306 0.000000986 0.000000451 44 1 0.000000067 0.000000170 0.000000436 45 1 0.000000057 -0.000000151 0.000000244 46 1 0.000000021 0.000000351 -0.000000415 47 1 0.000000025 0.000000402 -0.000000484 48 1 0.000000107 0.000000619 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000458 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 0.000000039 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 21 110 DE= 1.00D-11 DEPred=-1.56D-11 R=-6.42D-01 Trust test=-6.42D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00205 0.00314 0.00329 0.00409 0.00728 Eigenvalues --- 0.00867 0.00953 0.01294 0.01507 0.01668 Eigenvalues --- 0.01805 0.01906 0.02040 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02170 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02273 0.02293 0.02299 0.02405 Eigenvalues --- 0.02449 0.02503 0.03166 0.04598 0.04763 Eigenvalues --- 0.04857 0.05034 0.05455 0.05542 0.05598 Eigenvalues --- 0.05798 0.05939 0.06189 0.06693 0.07359 Eigenvalues --- 0.07458 0.08513 0.08750 0.09827 0.12730 Eigenvalues --- 0.14867 0.15338 0.15798 0.15903 0.15961 Eigenvalues --- 0.15990 0.16001 0.16004 0.16011 0.16016 Eigenvalues --- 0.16025 0.16099 0.16210 0.17049 0.18198 Eigenvalues --- 0.19122 0.19538 0.21047 0.21578 0.22112 Eigenvalues --- 0.22184 0.22872 0.23073 0.23494 0.23847 Eigenvalues --- 0.24124 0.24520 0.24813 0.24906 0.25035 Eigenvalues --- 0.25222 0.25291 0.25751 0.26325 0.26426 Eigenvalues --- 0.27296 0.28339 0.29533 0.30265 0.30823 Eigenvalues --- 0.32971 0.33518 0.34452 0.34494 0.34545 Eigenvalues --- 0.34691 0.34774 0.34849 0.35006 0.35354 Eigenvalues --- 0.35417 0.35452 0.35463 0.35499 0.35532 Eigenvalues --- 0.35699 0.35932 0.36013 0.36580 0.36875 Eigenvalues --- 0.39574 0.40986 0.41698 0.42313 0.42455 Eigenvalues --- 0.43051 0.44030 0.45457 0.45668 0.46740 Eigenvalues --- 0.46910 0.46934 0.47099 0.47643 0.47730 Eigenvalues --- 0.48076 0.48783 0.49405 0.51474 0.52419 Eigenvalues --- 0.53051 0.54270 0.54790 0.56912 0.59669 Eigenvalues --- 0.62739 0.68206 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.30402369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04804913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.433260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378681 9.373283 -0.043542 4 8 0 1.081967 8.428590 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926791 5.956979 7 7 0 2.706338 12.604619 4.562064 8 7 0 -0.487936 7.381315 6.489932 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041600 11.794649 5.598165 11 6 0 1.484729 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815815 5.791403 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268821 5.362951 9.014390 25 6 0 1.328930 5.935808 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972496 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848191 6.108826 33 1 0 0.841443 12.588986 3.495921 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028042 6.773278 10.479552 38 1 0 0.624562 5.739812 11.976433 39 1 0 3.197532 4.971925 8.612787 40 1 0 1.520107 5.990005 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447552 10.832054 -0.976958 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939801 11.085922 4.832630 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477089 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437631 3.888980 5.596781 2.839467 0.000000 6 N 5.918183 5.188620 6.204051 3.084474 1.348401 7 N 7.623484 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686288 13.152307 9.015060 10.156664 10 C 7.200605 5.852158 6.175058 4.054932 2.080287 11 C 6.592681 4.030839 5.232565 3.793908 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569831 12.251694 7.980687 9.156938 20 C 3.980199 7.628679 9.475721 4.753257 6.040094 21 C 4.696307 8.719655 10.832608 6.077258 7.038135 22 C 6.070202 9.945198 11.629840 6.963834 7.947087 23 C 6.760150 10.211670 11.211527 6.766887 7.989233 24 C 6.292576 9.302959 9.906612 5.608475 7.124724 25 C 4.977727 7.983197 8.967954 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927349 6.825341 4.780877 3.122297 33 H 6.780887 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730397 11.362275 6.580472 7.292248 38 H 6.767612 10.808262 12.679071 7.986233 8.798267 39 H 7.118224 9.743061 9.745486 5.795159 7.449772 40 H 4.921008 7.362143 7.956821 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150891 2.309999 6.141866 3.358601 2.072825 45 H 3.490243 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473413 2.616820 5.170676 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468087 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027277 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370653 6.482978 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390269 6.832282 21 C 6.527324 8.781623 3.730564 4.829838 7.703878 22 C 7.251723 9.502140 4.874921 3.508114 8.319194 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516688 7.707575 2.867415 4.831875 6.624748 26 C 4.029916 4.367324 4.424533 11.343388 4.657602 27 C 4.405119 4.470039 5.182393 11.512818 4.780401 28 C 5.492102 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307455 30 C 5.923190 5.425264 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565628 5.439400 32 H 2.099875 2.149909 6.339070 9.630565 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008834 1.918664 8.161367 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139609 36 H 6.880995 8.917276 3.349076 7.712243 8.181607 37 H 6.897186 9.108611 4.071668 5.633649 8.099635 38 H 8.084175 10.316600 5.833856 3.489412 9.120604 39 H 6.609846 8.654920 4.888185 3.492787 7.460685 40 H 5.103469 7.185813 2.519623 5.646647 6.187471 41 H 4.193209 4.530802 4.925958 10.705738 4.579139 42 H 7.131760 6.238979 8.278719 14.917991 7.133576 43 H 6.719501 6.099586 7.446000 14.697895 6.984768 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629801 6.947295 2.986556 9.629684 6.653498 47 H 6.630698 7.912297 3.468104 10.536602 7.734314 48 H 6.079519 6.931704 4.176627 11.319182 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961947 8.923801 8.915196 9.256444 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248894 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927538 24 C 8.354843 6.826152 6.591796 6.594008 6.867157 25 C 7.378045 5.627186 5.336122 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662259 28 C 4.377257 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740315 5.872067 4.948581 5.669579 37 H 8.617735 6.560511 6.818319 6.309485 7.041295 38 H 10.089362 8.347541 8.554460 8.272139 8.857640 39 H 8.600586 7.281825 6.932478 7.069981 7.209779 40 H 6.823152 5.136234 4.616773 4.606909 4.785987 41 H 3.998272 3.821014 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060031 43 H 5.011320 5.073068 4.697480 5.095206 5.350198 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058073 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869350 7.232395 6.549338 10.522922 7.366381 28 C 6.123720 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755057 7.924991 7.037804 8.875314 7.129674 33 H 5.723046 7.621164 7.213007 11.279473 8.074445 34 H 2.433735 4.182068 3.166857 7.099153 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758839 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613750 43 H 6.513482 8.772836 8.661212 13.620063 9.866844 44 H 3.380944 5.136989 5.004851 9.877480 6.125027 45 H 2.551097 3.918053 3.530347 8.123075 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028008 7.919009 6.708072 27 C 8.699072 9.606966 9.361171 8.138781 7.053638 28 C 10.081875 10.990146 10.720331 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517733 9.375583 30 C 10.324192 11.431945 11.451327 10.356727 9.125752 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909156 8.356768 8.081531 7.312732 6.805660 33 H 9.096066 10.058669 10.111655 9.203613 8.147044 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667686 7.393280 6.409444 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559223 7.780409 6.544205 45 H 5.418973 6.519017 6.815087 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928721 8.928245 7.816240 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440142 7.206154 7.217673 33 H 3.136268 3.644280 4.052977 4.054661 3.593207 34 H 3.193804 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336905 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631719 12.017026 12.847764 12.383282 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776947 3.481403 0.000000 36 H 7.848138 8.728324 8.546220 5.224233 5.204019 37 H 9.140578 8.371169 9.278391 5.638623 6.814374 38 H 11.037119 9.115513 10.903087 7.026474 8.939477 39 H 9.435245 7.361170 9.473811 5.014762 8.079271 40 H 7.117526 6.436865 7.552850 2.747203 5.623712 41 H 3.368710 5.271352 4.201151 3.168953 4.519356 42 H 3.389585 7.988520 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105457 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638924 2.562765 45 H 4.102391 4.592399 3.791105 2.551827 3.022911 46 H 4.247163 7.396649 6.232325 2.647493 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807358 10.091267 7.329121 5.426664 42 H 11.086757 12.243474 13.919504 11.570078 9.483820 43 H 9.718841 11.164178 13.134065 11.538731 9.227537 44 H 6.028009 7.105942 9.058810 8.293857 6.098470 45 H 4.823542 5.523789 7.339831 6.663869 4.587477 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371649 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132243 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899388155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 -0.000000213 -0.000000076 2 9 0.000000149 0.000000548 0.000000310 3 9 0.000000207 0.000001000 0.000000281 4 8 0.000000072 0.000000172 -0.000000229 5 7 -0.000000146 0.000000063 0.000000405 6 7 0.000000152 -0.000000196 0.000000834 7 7 -0.000000163 0.000000053 0.000000881 8 7 0.000000097 -0.000000191 -0.000000309 9 7 -0.000000361 -0.000001306 -0.000000602 10 6 0.000000146 -0.000000125 0.000000484 11 6 0.000000333 0.000000345 0.000000752 12 6 0.000000257 0.000000041 0.000000244 13 6 0.000000232 0.000000334 0.000000230 14 6 0.000000131 0.000000059 -0.000000122 15 6 -0.000000013 0.000000425 -0.000000291 16 6 -0.000000362 0.000000042 -0.000000337 17 6 -0.000000123 -0.000000313 -0.000000542 18 6 -0.000000303 -0.000000542 0.000000139 19 6 -0.000000512 -0.000001047 -0.000000771 20 6 -0.000000183 -0.000000539 -0.000000455 21 6 -0.000000266 -0.000000808 -0.000000529 22 6 -0.000000165 -0.000001053 -0.000000550 23 6 -0.000000267 -0.000000983 -0.000000366 24 6 -0.000000348 -0.000000679 -0.000000490 25 6 -0.000000159 -0.000000564 -0.000000372 26 6 0.000000205 0.000000504 0.000000159 27 6 0.000000269 0.000000561 0.000000145 28 6 0.000000208 0.000000895 0.000000142 29 6 0.000000345 0.000000990 0.000000406 30 6 0.000000295 0.000000859 0.000000423 31 6 0.000000051 0.000000748 0.000000114 32 1 0.000000036 -0.000000225 0.000000792 33 1 0.000000207 0.000000348 0.000000838 34 1 -0.000000063 -0.000000059 0.000000137 35 1 0.000000096 0.000000366 -0.000000037 36 1 -0.000000145 -0.000000594 -0.000000414 37 1 -0.000000262 -0.000000859 -0.000000378 38 1 -0.000000359 -0.000001185 -0.000000509 39 1 -0.000000244 -0.000000670 -0.000000518 40 1 -0.000000138 -0.000000361 -0.000000444 41 1 0.000000113 0.000000539 0.000000150 42 1 0.000000355 0.000001176 0.000000456 43 1 0.000000296 0.000000980 0.000000468 44 1 0.000000098 0.000000145 0.000000400 45 1 -0.000000042 -0.000000071 0.000000356 46 1 0.000000076 0.000000382 -0.000000403 47 1 0.000000044 0.000000393 -0.000000501 48 1 0.000000121 0.000000613 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000467 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 0.000000065 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 21 111 DE= 3.50D-11 DEPred=-1.43D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00214 0.00297 0.00330 0.00411 0.00748 Eigenvalues --- 0.00868 0.00961 0.01299 0.01497 0.01663 Eigenvalues --- 0.01805 0.01906 0.02043 0.02077 0.02079 Eigenvalues --- 0.02139 0.02153 0.02172 0.02183 0.02195 Eigenvalues --- 0.02205 0.02210 0.02221 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02292 0.02298 0.02413 Eigenvalues --- 0.02450 0.02502 0.03168 0.04605 0.04751 Eigenvalues --- 0.04871 0.05025 0.05466 0.05553 0.05599 Eigenvalues --- 0.05706 0.05990 0.06250 0.06687 0.07390 Eigenvalues --- 0.07456 0.08509 0.08735 0.09829 0.12726 Eigenvalues --- 0.14908 0.15330 0.15829 0.15904 0.15962 Eigenvalues --- 0.15991 0.16001 0.16004 0.16013 0.16016 Eigenvalues --- 0.16026 0.16103 0.16212 0.17034 0.18355 Eigenvalues --- 0.19090 0.19533 0.20940 0.21693 0.22115 Eigenvalues --- 0.22274 0.22881 0.23065 0.23490 0.23842 Eigenvalues --- 0.24121 0.24553 0.24809 0.24902 0.25035 Eigenvalues --- 0.25217 0.25287 0.25746 0.26317 0.26418 Eigenvalues --- 0.27262 0.28338 0.29533 0.30287 0.30824 Eigenvalues --- 0.32970 0.33573 0.34453 0.34500 0.34544 Eigenvalues --- 0.34701 0.34776 0.34844 0.34994 0.35354 Eigenvalues --- 0.35416 0.35450 0.35463 0.35499 0.35533 Eigenvalues --- 0.35699 0.35932 0.36019 0.36578 0.36962 Eigenvalues --- 0.39615 0.40873 0.41738 0.42261 0.42456 Eigenvalues --- 0.43040 0.44130 0.45448 0.45725 0.46788 Eigenvalues --- 0.46911 0.46933 0.47170 0.47644 0.47720 Eigenvalues --- 0.48077 0.48813 0.49336 0.51560 0.52553 Eigenvalues --- 0.52954 0.54287 0.54708 0.56963 0.59662 Eigenvalues --- 0.62657 0.68193 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.58490719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13844123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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-0.00000 0.01420 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.138271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974937 6.691586 2 9 0 -2.003626 10.810984 2.800688 3 9 0 2.378696 9.373301 -0.043533 4 8 0 1.081971 8.428586 4.470358 5 7 0 1.113417 11.198618 5.093700 6 7 0 2.112959 10.926789 5.956956 7 7 0 2.706303 12.604652 4.562065 8 7 0 -0.487936 7.381304 6.489929 9 7 0 3.762710 4.214028 11.975187 10 6 0 3.041592 11.794665 5.598144 11 6 0 1.484693 12.195807 4.270878 12 6 0 -0.111032 10.433425 5.112744 13 6 0 -0.055891 9.193762 4.179900 14 6 0 -1.351449 8.339797 4.376189 15 6 0 -1.360896 7.115033 3.454434 16 6 0 -1.473500 7.892409 5.806007 17 6 0 -2.183343 7.278054 8.048582 18 6 0 -0.863624 7.033492 7.768709 19 6 0 2.979411 4.694982 11.263833 20 6 0 0.123863 6.440384 8.680173 21 6 0 -0.114461 6.364967 10.059894 22 6 0 0.815833 5.791444 10.910037 23 6 0 2.015225 5.285466 10.389869 24 6 0 2.268795 5.362896 9.014383 25 6 0 1.328906 5.935756 8.172654 26 6 0 0.064175 9.648491 2.730735 27 6 0 1.180775 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512480 0.051789 30 6 0 -0.793233 10.871531 0.796053 31 6 0 -0.902958 10.438550 2.106962 32 1 0 3.993759 11.848206 6.108789 33 1 0 0.841389 12.589022 3.495955 34 1 0 0.910512 7.991731 5.326741 35 1 0 -2.211837 8.971950 4.139190 36 1 0 -2.733393 7.070425 8.955205 37 1 0 -1.028002 6.773362 10.479560 38 1 0 0.624597 5.739889 11.976444 39 1 0 3.197488 4.971831 8.612776 40 1 0 1.520067 5.989919 7.106781 41 1 0 1.956585 8.684928 2.416850 42 1 0 0.447563 10.832065 -0.976951 43 1 0 -1.582524 11.482808 0.372540 44 1 0 -0.939809 11.085908 4.832637 45 1 0 -0.256295 10.108678 6.144616 46 1 0 -0.477073 6.499354 3.636592 47 1 0 -2.252733 6.509385 3.634589 48 1 0 -1.361415 7.422656 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637519 4.240817 4.790532 0.000000 5 N 5.437620 3.888974 5.596775 2.839476 0.000000 6 N 5.918186 5.188613 6.204016 3.084465 1.348401 7 N 7.623472 5.338831 5.635645 4.481785 2.190172 8 N 2.553851 5.260277 7.407548 2.764068 4.368715 9 N 9.343693 12.686287 13.152309 9.015060 10.156678 10 C 7.200604 5.852145 6.175027 4.054935 2.080287 11 C 6.592662 4.030826 5.232583 3.793933 1.345090 12 C 4.083412 3.011655 5.823213 2.419772 1.444008 13 C 4.031015 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002383 5.875037 2.436860 3.842297 15 C 3.713133 3.807957 5.596436 2.953832 5.048276 16 C 1.735386 4.222684 7.158882 2.932896 4.257998 17 C 1.713459 6.328845 9.522846 4.978924 5.913609 18 C 2.540977 6.344311 8.776017 4.075628 5.330350 19 C 8.184336 11.569829 12.251696 7.980688 9.156951 20 C 3.980199 7.628675 9.475722 4.753257 6.040099 21 C 4.696308 8.719638 10.832597 6.077243 7.038107 22 C 6.070203 9.945183 11.629830 6.963821 7.947066 23 C 6.760148 10.211668 11.211529 6.766888 7.989244 24 C 6.292574 9.302970 9.906628 5.608491 7.124767 25 C 4.977724 7.983209 8.967971 4.470142 6.101156 26 C 5.258969 2.373200 3.623438 2.355922 3.014533 27 C 6.417998 3.622422 2.346361 2.645977 3.656085 28 C 7.587221 4.076509 1.342097 4.031135 4.674176 29 C 7.832236 3.615248 2.350053 4.943555 5.149037 30 C 6.917963 2.342494 3.607040 4.794257 4.712969 31 C 5.597728 1.353304 4.065543 3.683143 3.682944 32 H 7.984185 6.927336 6.825296 4.780875 3.122297 33 H 6.780859 3.426211 5.023162 4.279786 2.135418 34 H 4.107567 4.777167 5.736214 0.976541 3.221739 35 H 2.841471 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238952 10.602546 6.042802 6.837481 37 H 4.420318 8.730367 11.362252 6.580445 7.292191 38 H 6.767613 10.808240 12.679054 7.986214 8.798229 39 H 7.118221 9.743082 9.745514 5.795187 7.449840 40 H 4.921004 7.362168 7.956853 3.617976 5.598965 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865997 4.503258 2.593942 5.987684 6.118050 43 H 7.358190 2.554325 4.507151 5.763673 5.444099 44 H 4.150868 2.310001 6.141868 3.358601 2.072823 45 H 3.490232 3.837740 6.765881 2.723381 2.041691 46 H 4.206343 4.649651 5.473419 2.616815 5.170677 47 H 3.463878 4.388758 6.571205 3.937270 5.953896 48 H 4.608628 3.471178 4.877811 3.353226 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429354 6.418971 0.000000 9 N 9.165258 11.246019 7.628085 0.000000 10 C 1.320725 1.357187 5.721066 9.932409 0.000000 11 C 2.201814 1.320710 5.656402 11.324952 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296244 4.405671 2.967811 10.007296 4.286083 14 C 4.603637 5.889728 2.476341 10.045963 5.720847 15 C 5.732344 6.921335 3.169731 10.357143 6.773208 16 C 4.700313 6.420544 1.303961 8.888597 5.971337 17 C 6.012185 8.027271 2.305312 7.756418 7.328326 18 C 5.224964 7.352874 1.377458 6.859067 6.529229 19 C 8.230984 10.370688 6.482976 1.162281 9.083469 20 C 5.612508 7.850223 2.461056 5.390268 6.832303 21 C 6.527306 8.781600 3.730560 4.829838 7.703863 22 C 7.251712 9.502128 4.874918 3.508114 8.319187 23 C 7.175291 9.381438 5.086048 2.591316 8.147621 24 C 6.350516 8.512203 4.248106 3.509706 7.323631 25 C 5.516744 7.707642 2.867418 4.831874 6.624817 26 C 4.029896 4.367322 4.424534 11.343388 4.657586 27 C 4.405090 4.470042 5.182396 11.512819 4.780378 28 C 5.492070 5.049189 6.531707 12.827139 5.631148 29 C 6.183682 5.512564 7.205239 13.915921 6.307425 30 C 5.923169 5.425248 6.685441 13.785935 6.214349 31 C 4.914935 4.873017 5.359981 12.565627 5.439381 32 H 2.099874 2.149909 6.339091 9.630612 1.081780 33 H 3.230547 2.148194 6.152342 12.270779 3.145010 34 H 3.233824 5.008856 1.918667 8.161367 4.367776 35 H 5.082276 6.128903 3.320838 10.942389 6.139608 36 H 6.881001 8.917266 3.349076 7.712240 8.181611 37 H 6.897140 9.108552 4.071661 5.633650 8.099587 38 H 8.084144 10.316564 5.833851 3.489413 9.120575 39 H 6.609925 8.655026 4.888189 3.492785 7.460789 40 H 5.103558 7.185919 2.519630 5.646646 6.187576 41 H 4.193178 4.530813 4.925961 10.705739 4.579120 42 H 7.131730 6.238964 8.278720 14.917992 7.133544 43 H 6.719483 6.099565 7.445999 14.697894 6.984743 44 H 3.257116 3.959031 4.083491 10.970526 4.115810 45 H 2.513540 4.184655 2.758889 9.213840 3.743960 46 H 5.629790 6.947305 2.986551 9.629675 6.653496 47 H 6.630694 7.912302 3.468100 10.536593 7.734313 48 H 6.079507 6.931708 4.176624 11.319174 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375492 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880325 3.914572 2.559385 1.532895 0.000000 16 C 5.443048 2.965417 2.519397 1.503142 2.479292 17 C 7.204848 4.782257 4.812763 3.912265 4.670031 18 C 6.663250 4.379507 4.265999 3.667915 4.343604 19 C 10.363299 8.961945 8.923800 8.915193 9.256437 20 C 7.376898 5.359673 5.278812 4.930375 5.474304 21 C 8.370705 6.405205 6.525324 6.142850 6.763749 22 C 9.248874 7.484362 7.591471 7.340463 7.878836 23 C 9.245341 7.672711 7.624174 7.538420 7.927532 24 C 8.354899 6.826173 6.591809 6.594009 6.867145 25 C 7.378100 5.627210 5.336137 5.232291 5.557637 26 C 3.298291 2.514117 1.523572 2.534598 2.995493 27 C 3.712771 3.581058 2.532266 3.619931 3.662262 28 C 4.377271 4.721314 3.806759 4.767250 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095519 30 C 4.360856 4.392170 3.848247 4.420255 4.636864 31 C 3.670335 3.108359 2.562048 3.123347 3.615405 32 H 3.129562 4.454551 5.212136 6.624356 7.623704 33 H 1.081186 2.857921 3.577804 4.862023 5.900537 34 H 4.372503 2.655413 1.921994 2.478138 3.071389 35 H 4.906621 2.738083 2.167709 1.093643 2.154328 36 H 8.124329 5.740301 5.872063 4.948582 5.669587 37 H 8.617673 6.560458 6.818289 6.309476 7.041304 38 H 10.089321 8.347503 8.554438 8.272132 8.857645 39 H 8.600672 7.281863 6.932501 7.069985 7.209763 40 H 6.823243 5.136284 4.616805 4.606915 4.785966 41 H 3.998296 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434207 6.172840 6.060035 43 H 5.011310 5.073069 4.697480 5.095205 5.350200 44 H 2.725007 1.091360 2.188057 2.814057 4.224287 45 H 3.301218 1.091477 2.176544 2.730502 4.173624 46 H 6.058087 4.217810 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511318 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719705 3.026447 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798954 24 C 5.540477 4.941876 3.762266 2.451756 2.423512 25 C 4.157281 3.762054 2.485032 3.717402 1.401554 26 C 3.860773 6.240978 5.751540 10.288324 6.759536 27 C 4.869351 7.232394 6.549339 10.522922 7.366382 28 C 6.123721 8.524806 7.901938 11.858105 8.746120 29 C 6.573578 8.983547 8.547984 12.907241 9.543144 30 C 5.868354 8.212470 7.959487 12.726234 9.090406 31 C 4.526731 6.850618 6.606916 11.485193 7.761881 32 H 6.755068 7.925003 7.037824 8.875359 7.129702 33 H 5.723044 7.621141 7.213002 11.279492 8.074447 34 H 2.433737 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826265 2.738463 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646854 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777952 4.032559 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901164 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772830 8.661209 13.620062 9.866841 44 H 3.380934 5.136967 5.004837 9.877475 6.125016 45 H 2.551097 3.918039 3.530339 8.123071 4.475483 46 H 2.764024 4.794099 4.184389 8.566087 5.079597 47 H 2.689798 4.480960 4.392637 9.427234 5.577713 48 H 3.434260 5.704089 5.399930 10.234570 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033058 9.074293 9.028007 7.919023 6.708087 27 C 8.699058 9.606954 9.361172 8.138796 7.053655 28 C 10.081862 10.990135 10.720332 9.476320 8.415481 29 C 10.842395 11.850326 11.706964 10.517747 9.375597 30 C 10.324176 11.431932 11.451326 10.356739 9.125766 31 C 8.970225 10.101682 10.182171 9.139735 7.877118 32 H 7.909148 8.356768 8.081572 7.312813 6.805736 33 H 9.096032 10.058645 10.111670 9.203664 8.147093 34 H 5.108784 6.001951 5.846326 4.728045 3.535718 35 H 6.800742 8.070117 8.398167 7.541144 6.166374 36 H 2.928620 4.249019 5.271974 5.285929 4.289771 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044766 8.667688 7.393296 6.409462 42 H 11.919848 12.916810 12.744682 11.534967 10.414695 43 H 11.054064 12.214032 12.316563 11.267983 10.004398 44 H 7.091735 8.249147 8.559216 7.780425 6.544223 45 H 5.418938 6.518988 6.815082 6.093775 4.902966 46 H 6.434932 7.421303 7.300124 6.144263 4.914779 47 H 6.773301 7.928662 8.083764 7.120452 5.809580 48 H 7.826725 8.928721 8.928239 7.816229 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629532 5.615719 6.440102 7.206115 7.217642 33 H 3.136295 3.644324 4.053022 4.054692 3.593221 34 H 3.193805 3.608973 4.993719 5.875510 5.632330 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294987 8.308512 9.595730 10.023718 9.207844 37 H 8.336877 9.143942 10.513529 11.160250 10.517625 38 H 10.053576 10.631700 12.017007 12.847744 12.383261 39 H 8.141696 8.176643 9.460173 10.594246 10.575135 40 H 5.886812 6.115971 7.455510 8.464847 8.307032 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978567 4.044929 45 H 3.459632 4.486915 5.711445 6.133840 5.429307 46 H 3.321234 3.652127 4.734632 5.440588 5.223462 47 H 4.004872 4.723968 5.637177 5.958869 5.405159 48 H 2.663115 3.187379 3.925210 4.234873 3.848259 31 32 33 34 35 31 C 0.000000 32 H 6.479166 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431994 4.999041 4.948903 0.000000 35 H 2.827372 7.117696 4.776940 3.481404 0.000000 36 H 7.848133 8.728336 8.546192 5.224232 5.204020 37 H 9.140549 8.371127 9.278322 5.638599 6.814364 38 H 11.037097 9.115491 10.903041 7.026456 8.939471 39 H 9.435268 7.361286 9.473893 5.014786 8.079277 40 H 7.117553 6.436977 7.552935 2.747244 5.623719 41 H 3.368710 5.271321 4.201200 3.168952 4.519356 42 H 3.389584 7.988477 4.821710 6.929528 6.058658 43 H 2.135534 8.008309 4.105458 6.553393 4.570349 44 H 2.801737 5.152646 2.686771 3.638923 2.562761 45 H 4.102394 4.592407 3.791097 2.551828 3.022918 46 H 4.247166 7.396643 6.232349 2.647486 3.061983 47 H 4.426497 8.581570 6.823107 3.881603 2.514064 48 H 3.065151 7.872418 5.721185 3.743924 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306569 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761942 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807335 10.091248 7.329149 5.426700 42 H 11.086755 12.243448 13.919484 11.570103 9.483847 43 H 9.718835 11.164149 13.134043 11.538753 9.227562 44 H 6.027986 7.105883 9.058768 8.293890 6.098511 45 H 4.823527 5.523731 7.339789 6.663905 4.587527 46 H 5.805579 6.870576 8.446514 6.371666 4.036124 47 H 5.371662 6.958683 8.857635 7.539982 5.153637 48 H 6.700756 8.106612 9.918254 8.081818 5.696859 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978340 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491017 6.396258 6.058950 4.762470 4.400698 47 H 4.892262 6.873388 5.985405 4.909547 4.820883 48 H 3.550010 5.132248 4.546226 4.414334 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898171970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000000115 -0.000000281 2 9 0.000000217 0.000000544 0.000000304 3 9 0.000000292 0.000000958 0.000000211 4 8 0.000000138 0.000000262 -0.000000166 5 7 0.000000281 -0.000000040 0.000000596 6 7 -0.000000115 0.000000080 0.000000534 7 7 0.000000347 0.000000171 0.000000869 8 7 -0.000000173 -0.000000085 -0.000000322 9 7 -0.000000481 -0.000001241 -0.000000716 10 6 0.000000038 -0.000000217 0.000000722 11 6 0.000000003 0.000000108 0.000000772 12 6 0.000000006 0.000000080 0.000000316 13 6 -0.000000028 0.000000303 -0.000000025 14 6 0.000000067 0.000000190 -0.000000145 15 6 0.000000080 0.000000408 -0.000000314 16 6 0.000000035 -0.000000124 0.000000002 17 6 -0.000000219 -0.000000446 -0.000000276 18 6 -0.000000015 -0.000000326 -0.000000569 19 6 -0.000000245 -0.000001187 -0.000000469 20 6 -0.000000154 -0.000000606 -0.000000427 21 6 -0.000000267 -0.000000869 -0.000000321 22 6 -0.000000327 -0.000001025 -0.000000517 23 6 -0.000000302 -0.000000948 -0.000000581 24 6 -0.000000230 -0.000000690 -0.000000431 25 6 -0.000000188 -0.000000489 -0.000000469 26 6 0.000000140 0.000000492 0.000000198 27 6 0.000000130 0.000000645 0.000000220 28 6 0.000000236 0.000000832 0.000000333 29 6 0.000000334 0.000001009 0.000000328 30 6 0.000000225 0.000000909 0.000000404 31 6 0.000000186 0.000000604 0.000000360 32 1 0.000000061 -0.000000190 0.000000768 33 1 0.000000164 0.000000369 0.000000711 34 1 -0.000000063 -0.000000115 0.000000181 35 1 0.000000074 0.000000310 -0.000000021 36 1 -0.000000253 -0.000000574 -0.000000376 37 1 -0.000000297 -0.000000922 -0.000000380 38 1 -0.000000376 -0.000001229 -0.000000505 39 1 -0.000000228 -0.000000625 -0.000000542 40 1 -0.000000123 -0.000000324 -0.000000405 41 1 0.000000135 0.000000521 0.000000082 42 1 0.000000338 0.000001187 0.000000418 43 1 0.000000299 0.000000991 0.000000444 44 1 0.000000072 0.000000170 0.000000445 45 1 0.000000077 -0.000000140 0.000000213 46 1 0.000000009 0.000000363 -0.000000421 47 1 0.000000027 0.000000399 -0.000000490 48 1 0.000000108 0.000000621 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001241 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000052 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 21 112 DE= -6.32D-11 DEPred=-2.14D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00205 0.00315 0.00341 0.00413 0.00735 Eigenvalues --- 0.00868 0.00952 0.01286 0.01510 0.01666 Eigenvalues --- 0.01806 0.01906 0.02042 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02170 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02293 0.02299 0.02406 Eigenvalues --- 0.02452 0.02503 0.03162 0.04596 0.04763 Eigenvalues --- 0.04866 0.05043 0.05457 0.05544 0.05598 Eigenvalues --- 0.05802 0.05954 0.06186 0.06682 0.07346 Eigenvalues --- 0.07473 0.08508 0.08735 0.09825 0.12736 Eigenvalues --- 0.14915 0.15341 0.15761 0.15905 0.15961 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16016 Eigenvalues --- 0.16025 0.16100 0.16207 0.17050 0.18236 Eigenvalues --- 0.19112 0.19538 0.21027 0.21624 0.22121 Eigenvalues --- 0.22173 0.22877 0.23075 0.23496 0.23854 Eigenvalues --- 0.24134 0.24536 0.24813 0.24904 0.25035 Eigenvalues --- 0.25225 0.25289 0.25748 0.26325 0.26444 Eigenvalues --- 0.27296 0.28339 0.29533 0.30274 0.30838 Eigenvalues --- 0.32950 0.33528 0.34453 0.34494 0.34546 Eigenvalues --- 0.34694 0.34774 0.34851 0.35009 0.35354 Eigenvalues --- 0.35416 0.35447 0.35463 0.35500 0.35532 Eigenvalues --- 0.35700 0.35932 0.36019 0.36581 0.36857 Eigenvalues --- 0.39669 0.40878 0.41734 0.42146 0.42444 Eigenvalues --- 0.43055 0.44021 0.45462 0.45727 0.46759 Eigenvalues --- 0.46881 0.46933 0.47088 0.47643 0.47727 Eigenvalues --- 0.48076 0.48790 0.49379 0.51479 0.52502 Eigenvalues --- 0.53100 0.54266 0.54876 0.57012 0.59686 Eigenvalues --- 0.62734 0.68154 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.12456706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04977183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 -0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57043 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56699 -0.00000 0.00000 -0.00003 -0.00003 2.56696 D16 0.52608 -0.00000 0.00000 -0.00003 -0.00003 0.52606 D17 1.52881 -0.00000 0.00000 -0.00002 -0.00002 1.52879 D18 -0.61695 -0.00000 0.00000 -0.00003 -0.00003 -0.61697 D19 -2.65785 -0.00000 0.00000 -0.00003 -0.00003 -2.65788 D20 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 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0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000029 0.000004 NO Predicted change in Energy=-2.066193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691586 2 9 0 -2.003625 10.810993 2.800689 3 9 0 2.378682 9.373283 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926792 5.956978 7 7 0 2.706336 12.604621 4.562063 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762718 4.214043 11.975188 10 6 0 3.041598 11.794652 5.598165 11 6 0 1.484728 12.195781 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278049 8.048581 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979418 4.694994 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268820 5.362949 9.014390 25 6 0 1.328929 5.935806 8.172661 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660362 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993758 11.848194 6.108826 33 1 0 0.841441 12.588986 3.495920 34 1 0 0.910508 7.991736 5.326741 35 1 0 -2.211842 8.971960 4.139196 36 1 0 -2.733397 7.070416 8.955203 37 1 0 -1.028041 6.773279 10.479552 38 1 0 0.624563 5.739814 11.976434 39 1 0 3.197531 4.971922 8.612786 40 1 0 1.520106 5.990002 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085921 4.832631 45 1 0 -0.256296 10.108687 6.144612 46 1 0 -0.477088 6.499358 3.636593 47 1 0 -2.252747 6.509397 3.634596 48 1 0 -1.361430 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437630 3.888980 5.596780 2.839468 0.000000 6 N 5.918182 5.188619 6.204051 3.084475 1.348401 7 N 7.623482 5.338846 5.635646 4.481765 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368707 9 N 9.343695 12.686288 13.152307 9.015060 10.156665 10 C 7.200604 5.852157 6.175058 4.054932 2.080287 11 C 6.592679 4.030838 5.232565 3.793909 1.345090 12 C 4.083423 3.011652 5.823214 2.419771 1.444009 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522844 4.978925 5.913617 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251694 7.980688 9.156939 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719655 10.832608 6.077258 7.038135 22 C 6.070203 9.945197 11.629839 6.963834 7.947087 23 C 6.760150 10.211670 11.211527 6.766888 7.989235 24 C 6.292576 9.302960 9.906613 5.608476 7.124727 25 C 4.977727 7.983198 8.967955 4.470124 6.101113 26 C 5.258971 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587220 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149045 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984179 6.927349 6.825341 4.780878 3.122297 33 H 6.780884 3.426224 5.023112 4.279752 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238959 10.602544 6.042804 6.837490 37 H 4.420317 8.730397 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679071 7.986233 8.798267 39 H 7.118224 9.743062 9.745487 5.795160 7.449775 40 H 4.921008 7.362144 7.956822 3.617936 5.598889 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865998 4.503258 2.593943 5.987684 6.118058 43 H 7.358195 2.554326 4.507151 5.763672 5.444108 44 H 4.150888 2.309999 6.141867 3.358601 2.072825 45 H 3.490242 3.837736 6.765883 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616821 5.170677 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165238 11.245984 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932375 0.000000 11 C 2.201813 1.320710 5.656391 11.324929 2.084822 12 C 2.429451 3.599286 3.369591 10.038920 3.468087 13 C 3.296253 4.405666 2.967811 10.007297 4.286088 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732352 6.921329 3.169734 10.357149 6.773211 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027276 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529215 19 C 8.230965 10.370655 6.482977 1.162281 9.083436 20 C 5.612494 7.850208 2.461056 5.390268 6.832284 21 C 6.527325 8.781623 3.730564 4.829838 7.703879 22 C 7.251724 9.502141 4.874921 3.508114 8.319196 23 C 7.175273 9.381410 5.086049 2.591316 8.147592 24 C 6.350466 8.512135 4.248104 3.509707 7.323563 25 C 5.516691 7.707578 2.867415 4.831874 6.624752 26 C 4.029915 4.367324 4.424534 11.343388 4.657602 27 C 4.405118 4.470039 5.182393 11.512818 4.780401 28 C 5.492101 5.049193 6.531705 12.827137 5.631177 29 C 6.183710 5.512576 7.205237 13.915920 6.307454 30 C 5.923189 5.425263 6.685441 13.785935 6.214373 31 C 4.914950 4.873028 5.359981 12.565628 5.439399 32 H 2.099875 2.149909 6.339072 9.630568 1.081780 33 H 3.230546 2.148194 6.152333 12.270758 3.145011 34 H 3.233825 5.008836 1.918665 8.161367 4.367767 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.880993 8.917275 3.349076 7.712243 8.181606 37 H 6.897186 9.108610 4.071668 5.633648 8.099635 38 H 8.084175 10.316600 5.833856 3.489412 9.120605 39 H 6.609850 8.654925 4.888184 3.492787 7.460690 40 H 5.103473 7.185817 2.519623 5.646646 6.187475 41 H 4.193209 4.530803 4.925958 10.705738 4.579140 42 H 7.131759 6.238978 8.278719 14.917991 7.133576 43 H 6.719501 6.099585 7.446000 14.697895 6.984767 44 H 3.257112 3.959038 4.083497 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629801 6.947295 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079519 6.931705 4.176626 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912264 4.670025 18 C 6.663249 4.379514 4.266002 3.667915 4.343603 19 C 10.363279 8.961947 8.923801 8.915195 9.256443 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370734 6.405236 6.525341 6.142855 6.763745 22 C 9.248894 7.484387 7.591485 7.340467 7.878834 23 C 9.245324 7.672714 7.624175 7.538422 7.927537 24 C 8.354846 6.826153 6.591797 6.594008 6.867156 25 C 7.378048 5.627187 5.336122 5.232288 5.557648 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662259 28 C 4.377257 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392170 3.848246 4.420255 4.636862 31 C 3.670338 3.108358 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212143 6.624356 7.623711 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372482 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124345 5.740314 5.872067 4.948581 5.669580 37 H 8.617735 6.560510 6.818318 6.309485 7.041295 38 H 10.089362 8.347541 8.554460 8.272138 8.857639 39 H 8.600590 7.281826 6.932478 7.069981 7.209778 40 H 6.823155 5.136236 4.616774 4.606909 4.785986 41 H 3.998272 3.821014 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060031 43 H 5.011319 5.073068 4.697480 5.095206 5.350198 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217813 2.780724 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501541 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288325 6.759537 27 C 4.869350 7.232394 6.549338 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850622 6.606919 11.485193 7.761883 32 H 6.755058 7.924991 7.037805 8.875317 7.129676 33 H 5.723046 7.621162 7.213007 11.279474 8.074445 34 H 2.433735 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728262 4.581931 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758839 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613750 43 H 6.513482 8.772835 8.661212 13.620063 9.866844 44 H 3.380944 5.136986 5.004850 9.877480 6.125027 45 H 2.551097 3.918052 3.530347 8.123075 4.475490 46 H 2.764023 4.794092 4.184388 8.566094 5.079598 47 H 2.689797 4.480949 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028008 7.919010 6.708072 27 C 8.699071 9.606965 9.361171 8.138781 7.053638 28 C 10.081875 10.990146 10.720331 9.476305 8.415465 29 C 10.842409 11.850338 11.706963 10.517734 9.375583 30 C 10.324191 11.431945 11.451327 10.356727 9.125753 31 C 8.970241 10.101695 10.182172 9.139723 7.877105 32 H 7.909157 8.356769 8.081534 7.312737 6.805664 33 H 9.096066 10.058669 10.111656 9.203615 8.147046 34 H 5.108797 6.001963 5.846326 4.728033 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667686 7.393280 6.409445 42 H 11.919862 12.916821 12.744681 11.534953 10.414681 43 H 11.054080 12.214046 12.316564 11.267972 10.004387 44 H 7.091769 8.249176 8.559223 7.780410 6.544206 45 H 5.418972 6.519016 6.815087 6.093756 4.902943 46 H 6.434927 7.421301 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809599 48 H 7.826723 8.928720 8.928244 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440141 7.206154 7.217672 33 H 3.136267 3.644280 4.052977 4.054660 3.593206 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294990 8.308512 9.595730 10.023719 9.207848 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631719 12.017025 12.847764 12.383282 39 H 8.141672 8.176617 9.460146 10.594221 10.575112 40 H 5.886781 6.115939 7.455479 8.464820 8.307007 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044927 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097823 4.160907 0.000000 34 H 4.431994 4.999035 4.948877 0.000000 35 H 2.827374 7.117698 4.776946 3.481403 0.000000 36 H 7.848137 8.728323 8.546218 5.224233 5.204018 37 H 9.140578 8.371168 9.278390 5.638623 6.814374 38 H 11.037118 9.115514 10.903087 7.026474 8.939477 39 H 9.435246 7.361176 9.473814 5.014763 8.079271 40 H 7.117526 6.436870 7.552852 2.747205 5.623712 41 H 3.368710 5.271353 4.201152 3.168952 4.519356 42 H 3.389585 7.988519 4.821680 6.929527 6.058660 43 H 2.135534 8.008337 4.105456 6.553392 4.570352 44 H 2.801735 5.152644 2.686787 3.638925 2.562765 45 H 4.102391 4.592398 3.791105 2.551827 3.022912 46 H 4.247164 7.396651 6.232325 2.647492 3.061983 47 H 4.426495 8.581573 6.823096 3.881606 2.514063 48 H 3.065148 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807358 10.091266 7.329122 5.426665 42 H 11.086756 12.243473 13.919504 11.570079 9.483820 43 H 9.718840 11.164178 13.134065 11.538731 9.227538 44 H 6.028006 7.105940 9.058809 8.293859 6.098471 45 H 4.823540 5.523788 7.339830 6.663870 4.587478 46 H 5.805571 6.870566 8.446507 6.371686 4.036151 47 H 5.371650 6.958661 8.857620 7.540009 5.153673 48 H 6.700749 8.106607 9.918251 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523610 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132244 4.546222 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899482308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000187 -0.000000094 2 9 0.000000173 0.000000541 0.000000296 3 9 0.000000226 0.000000994 0.000000260 4 8 0.000000053 0.000000158 -0.000000230 5 7 -0.000000069 0.000000076 0.000000455 6 7 0.000000129 -0.000000126 0.000000807 7 7 -0.000000144 0.000000165 0.000000773 8 7 -0.000000071 -0.000000139 -0.000000306 9 7 -0.000000424 -0.000001270 -0.000000657 10 6 0.000000075 -0.000000299 0.000000584 11 6 0.000000250 0.000000274 0.000000766 12 6 0.000000301 0.000000023 0.000000242 13 6 0.000000236 0.000000388 0.000000221 14 6 0.000000117 0.000000037 -0.000000113 15 6 0.000000001 0.000000436 -0.000000288 16 6 -0.000000157 -0.000000022 -0.000000268 17 6 -0.000000102 -0.000000329 -0.000000514 18 6 -0.000000180 -0.000000539 0.000000037 19 6 -0.000000287 -0.000001179 -0.000000580 20 6 -0.000000212 -0.000000533 -0.000000460 21 6 -0.000000265 -0.000000803 -0.000000575 22 6 -0.000000229 -0.000001031 -0.000000535 23 6 -0.000000373 -0.000000923 -0.000000426 24 6 -0.000000367 -0.000000646 -0.000000606 25 6 -0.000000183 -0.000000555 -0.000000370 26 6 0.000000221 0.000000497 0.000000136 27 6 0.000000240 0.000000561 0.000000177 28 6 0.000000202 0.000000883 0.000000167 29 6 0.000000357 0.000001001 0.000000373 30 6 0.000000263 0.000000865 0.000000458 31 6 0.000000050 0.000000732 0.000000132 32 1 0.000000063 -0.000000202 0.000000794 33 1 0.000000226 0.000000359 0.000000832 34 1 -0.000000066 -0.000000059 0.000000150 35 1 0.000000103 0.000000369 -0.000000043 36 1 -0.000000167 -0.000000614 -0.000000378 37 1 -0.000000273 -0.000000869 -0.000000373 38 1 -0.000000357 -0.000001207 -0.000000488 39 1 -0.000000214 -0.000000667 -0.000000502 40 1 -0.000000131 -0.000000350 -0.000000423 41 1 0.000000106 0.000000547 0.000000141 42 1 0.000000358 0.000001176 0.000000447 43 1 0.000000294 0.000000984 0.000000462 44 1 0.000000105 0.000000143 0.000000400 45 1 -0.000000045 -0.000000047 0.000000334 46 1 0.000000065 0.000000392 -0.000000409 47 1 0.000000039 0.000000386 -0.000000505 48 1 0.000000121 0.000000607 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 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 21 113 DE= 3.59D-11 DEPred=-2.07D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00300 0.00327 0.00404 0.00741 Eigenvalues --- 0.00867 0.00957 0.01293 0.01501 0.01665 Eigenvalues --- 0.01805 0.01906 0.02044 0.02077 0.02079 Eigenvalues --- 0.02139 0.02153 0.02173 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02294 0.02298 0.02410 Eigenvalues --- 0.02451 0.02503 0.03166 0.04597 0.04752 Eigenvalues --- 0.04866 0.05034 0.05467 0.05554 0.05600 Eigenvalues --- 0.05749 0.05980 0.06232 0.06681 0.07409 Eigenvalues --- 0.07468 0.08510 0.08768 0.09839 0.12737 Eigenvalues --- 0.14954 0.15339 0.15818 0.15906 0.15963 Eigenvalues --- 0.15990 0.16001 0.16004 0.16012 0.16017 Eigenvalues --- 0.16028 0.16101 0.16212 0.17054 0.18331 Eigenvalues --- 0.19164 0.19537 0.21008 0.21687 0.22124 Eigenvalues --- 0.22247 0.22900 0.23069 0.23488 0.23849 Eigenvalues --- 0.24126 0.24544 0.24808 0.24903 0.25034 Eigenvalues --- 0.25222 0.25280 0.25751 0.26327 0.26430 Eigenvalues --- 0.27278 0.28333 0.29534 0.30303 0.30853 Eigenvalues --- 0.32978 0.33548 0.34454 0.34497 0.34547 Eigenvalues --- 0.34695 0.34780 0.34875 0.35003 0.35356 Eigenvalues --- 0.35416 0.35446 0.35463 0.35499 0.35532 Eigenvalues --- 0.35700 0.35933 0.36024 0.36594 0.36986 Eigenvalues --- 0.39687 0.40885 0.41747 0.42180 0.42445 Eigenvalues --- 0.43041 0.44095 0.45463 0.45738 0.46752 Eigenvalues --- 0.46903 0.46933 0.47174 0.47647 0.47723 Eigenvalues --- 0.48075 0.48789 0.49331 0.51522 0.52557 Eigenvalues --- 0.53018 0.54304 0.54800 0.57032 0.59691 Eigenvalues --- 0.62776 0.68276 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.71290514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19670243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.886977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974936 6.691586 2 9 0 -2.003626 10.810986 2.800688 3 9 0 2.378692 9.373295 -0.043536 4 8 0 1.081970 8.428587 4.470359 5 7 0 1.113420 11.198617 5.093701 6 7 0 2.112956 10.926791 5.956964 7 7 0 2.706314 12.604642 4.562064 8 7 0 -0.487936 7.381308 6.489930 9 7 0 3.762713 4.214033 11.975186 10 6 0 3.041594 11.794660 5.598150 11 6 0 1.484704 12.195798 4.270873 12 6 0 -0.111031 10.433427 5.112743 13 6 0 -0.055892 9.193764 4.179899 14 6 0 -1.351451 8.339800 4.376190 15 6 0 -1.360900 7.115036 3.454435 16 6 0 -1.473501 7.892411 5.806009 17 6 0 -2.183344 7.278053 8.048582 18 6 0 -0.863624 7.033493 7.768709 19 6 0 2.979414 4.694986 11.263832 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815828 5.791431 10.910035 23 6 0 2.015227 5.285469 10.389868 24 6 0 2.268803 5.362913 9.014385 25 6 0 1.328914 5.935773 8.172656 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728451 0.660367 29 6 0 0.325420 10.512478 0.051788 30 6 0 -0.793235 10.871530 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993759 11.848202 6.108801 33 1 0 0.841406 12.589010 3.495944 34 1 0 0.910510 7.991733 5.326742 35 1 0 -2.211838 8.971954 4.139192 36 1 0 -2.733394 7.070421 8.955205 37 1 0 -1.028015 6.773335 10.479557 38 1 0 0.624587 5.739864 11.976440 39 1 0 3.197502 4.971861 8.612779 40 1 0 1.520080 5.989946 7.106784 41 1 0 1.956582 8.684925 2.416849 42 1 0 0.447561 10.832061 -0.976953 43 1 0 -1.582526 11.482807 0.372539 44 1 0 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6.328847 9.522845 4.978924 5.913612 18 C 2.540977 6.344312 8.776016 4.075628 5.330350 19 C 8.184336 11.569830 12.251694 7.980686 9.156947 20 C 3.980199 7.628676 9.475721 4.753256 6.040097 21 C 4.696307 8.719643 10.832600 6.077247 7.038116 22 C 6.070203 9.945188 11.629832 6.963824 7.947073 23 C 6.760149 10.211669 11.211527 6.766887 7.989241 24 C 6.292574 9.302966 9.906622 5.608485 7.124753 25 C 4.977725 7.983205 8.967965 4.470135 6.101142 26 C 5.258970 2.373200 3.623438 2.355922 3.014535 27 C 6.417998 3.622422 2.346361 2.645977 3.656087 28 C 7.587222 4.076508 1.342097 4.031135 4.674178 29 C 7.832237 3.615248 2.350053 4.943555 5.149041 30 C 6.917965 2.342494 3.607040 4.794257 4.712972 31 C 5.597729 1.353304 4.065543 3.683143 3.682947 32 H 7.984184 6.927341 6.825309 4.780876 3.122297 33 H 6.780867 3.426216 5.023146 4.279775 2.135418 34 H 4.107566 4.777167 5.736214 0.976541 3.221736 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730377 11.362259 6.580453 7.292209 38 H 6.767613 10.808247 12.679059 7.986219 8.798241 39 H 7.118221 9.743075 9.745504 5.795177 7.449818 40 H 4.921005 7.362159 7.956842 3.617962 5.598940 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865998 4.503258 2.593942 5.987685 6.118053 43 H 7.358192 2.554325 4.507151 5.763673 5.444103 44 H 4.150875 2.310001 6.141867 3.358601 2.072824 45 H 3.490236 3.837739 6.765882 2.723381 2.041691 46 H 4.206341 4.649649 5.473416 2.616816 5.170677 47 H 3.463874 4.388757 6.571203 3.937270 5.953896 48 H 4.608626 3.471176 4.877810 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418965 0.000000 9 N 9.165251 11.246007 7.628085 0.000000 10 C 1.320725 1.357187 5.721061 9.932397 0.000000 11 C 2.201814 1.320710 5.656399 11.324944 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296247 4.405669 2.967811 10.007296 4.286084 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921332 3.169731 10.357144 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027273 2.305312 7.756419 7.328324 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230978 10.370677 6.482976 1.162281 9.083457 20 C 5.612503 7.850218 2.461056 5.390268 6.832296 21 C 6.527312 8.781607 3.730561 4.829838 7.703868 22 C 7.251715 9.502132 4.874919 3.508114 8.319190 23 C 7.175284 9.381428 5.086048 2.591316 8.147611 24 C 6.350499 8.512180 4.248105 3.509706 7.323608 25 C 5.516727 7.707620 2.867417 4.831874 6.624795 26 C 4.029903 4.367322 4.424534 11.343387 4.657591 27 C 4.405100 4.470040 5.182395 11.512817 4.780385 28 C 5.492081 5.049190 6.531706 12.827137 5.631157 29 C 6.183692 5.512567 7.205238 13.915920 6.307435 30 C 5.923176 5.425253 6.685441 13.785935 6.214357 31 C 4.914941 4.873021 5.359981 12.565627 5.439387 32 H 2.099875 2.149909 6.339085 9.630597 1.081780 33 H 3.230547 2.148194 6.152339 12.270771 3.145010 34 H 3.233824 5.008849 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880999 8.917270 3.349076 7.712241 8.181610 37 H 6.897155 9.108571 4.071663 5.633649 8.099602 38 H 8.084154 10.316575 5.833853 3.489413 9.120585 39 H 6.609900 8.654992 4.888187 3.492786 7.460756 40 H 5.103530 7.185885 2.519628 5.646646 6.187543 41 H 4.193188 4.530808 4.925960 10.705737 4.579125 42 H 7.131740 6.238968 8.278720 14.917991 7.133554 43 H 6.719490 6.099572 7.445999 14.697894 6.984751 44 H 3.257115 3.959033 4.083493 10.970527 4.115810 45 H 2.513537 4.184655 2.758889 9.213842 3.743958 46 H 5.629793 6.947300 2.986552 9.629677 6.653495 47 H 6.630696 7.912300 3.468101 10.536594 7.734313 48 H 6.079511 6.931706 4.176624 11.319176 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204852 4.782261 4.812765 3.912265 4.670029 18 C 6.663250 4.379510 4.266000 3.667915 4.343604 19 C 10.363292 8.961945 8.923799 8.915193 9.256438 20 C 7.376896 5.359675 5.278813 4.930374 5.474304 21 C 8.370714 6.405215 6.525329 6.142851 6.763748 22 C 9.248880 7.484370 7.591475 7.340464 7.878835 23 C 9.245335 7.672712 7.624173 7.538420 7.927533 24 C 8.354881 6.826166 6.591804 6.594008 6.867148 25 C 7.378082 5.627202 5.336131 5.232289 5.557640 26 C 3.298289 2.514117 1.523572 2.534598 2.995492 27 C 3.712765 3.581058 2.532266 3.619931 3.662261 28 C 4.377267 4.721314 3.806759 4.767249 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360857 4.392170 3.848246 4.420255 4.636863 31 C 3.670336 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212137 6.624356 7.623706 33 H 1.081186 2.857921 3.577798 4.862021 5.900531 34 H 4.372496 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872064 4.948582 5.669585 37 H 8.617693 6.560475 6.818298 6.309478 7.041300 38 H 10.089334 8.347515 8.554445 8.272134 8.857642 39 H 8.600645 7.281851 6.932493 7.069983 7.209767 40 H 6.823213 5.136268 4.616794 4.606912 4.785972 41 H 3.998287 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172839 6.060033 43 H 5.011314 5.073069 4.697480 5.095205 5.350199 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058081 4.217811 2.780722 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288324 6.759536 27 C 4.869351 7.232395 6.549338 10.522921 7.366381 28 C 6.123721 8.524806 7.901937 11.858104 8.746119 29 C 6.573578 8.983547 8.547985 12.907240 9.543143 30 C 5.868355 8.212471 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755065 7.925000 7.037818 8.875345 7.129693 33 H 5.723044 7.621148 7.213004 11.279485 8.074446 34 H 2.433736 4.182067 3.166856 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758838 6.901162 42 H 7.638101 10.050518 9.624704 13.925186 10.613749 43 H 6.513480 8.772832 8.661210 13.620062 9.866841 44 H 3.380937 5.136974 5.004842 9.877476 6.125020 45 H 2.551097 3.918044 3.530342 8.123072 4.475486 46 H 2.764024 4.794097 4.184389 8.566088 5.079597 47 H 2.689798 4.480956 4.392636 9.427235 5.577712 48 H 3.434259 5.704087 5.399930 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033062 9.074296 9.028007 7.919017 6.708081 27 C 8.699062 9.606957 9.361171 8.138790 7.053648 28 C 10.081866 10.990138 10.720331 9.476314 8.415475 29 C 10.842399 11.850330 11.706963 10.517742 9.375592 30 C 10.324181 11.431936 11.451326 10.356734 9.125761 31 C 8.970230 10.101686 10.182171 9.139730 7.877113 32 H 7.909151 8.356768 8.081559 7.312788 6.805712 33 H 9.096043 10.058652 10.111665 9.203648 8.147077 34 H 5.108787 6.001954 5.846325 4.728040 3.535712 35 H 6.800743 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044769 8.667686 7.393290 6.409456 42 H 11.919852 12.916813 12.744681 11.534961 10.414690 43 H 11.054069 12.214036 12.316563 11.267979 10.004394 44 H 7.091746 8.249157 8.559218 7.780420 6.544217 45 H 5.418950 6.518998 6.815084 6.093769 4.902959 46 H 6.434931 7.421302 7.300126 6.144267 4.914784 47 H 6.773296 7.928658 8.083765 7.120457 5.809585 48 H 7.826724 8.928720 8.928240 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615728 6.440114 7.206127 7.217652 33 H 3.136286 3.644310 4.053007 4.054682 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294989 8.308512 9.595730 10.023719 9.207846 37 H 8.336885 9.143950 10.513536 11.160258 10.517633 38 H 10.053582 10.631705 12.017012 12.847750 12.383267 39 H 8.141687 8.176633 9.460163 10.594237 10.575127 40 H 5.886801 6.115960 7.455499 8.464837 8.307023 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321232 3.652124 4.734629 5.440585 5.223460 47 H 4.004872 4.723967 5.637176 5.958867 5.405159 48 H 2.663114 3.187378 3.925209 4.234871 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479173 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999039 4.948894 0.000000 35 H 2.827372 7.117696 4.776941 3.481403 0.000000 36 H 7.848135 8.728333 8.546201 5.224231 5.204020 37 H 9.140558 8.371141 9.278344 5.638606 6.814367 38 H 11.037104 9.115498 10.903056 7.026461 8.939473 39 H 9.435260 7.361249 9.473866 5.014778 8.079275 40 H 7.117544 6.436942 7.552907 2.747230 5.623716 41 H 3.368710 5.271330 4.201184 3.168953 4.519356 42 H 3.389584 7.988490 4.821701 6.929528 6.058658 43 H 2.135534 8.008318 4.105459 6.553393 4.570350 44 H 2.801737 5.152646 2.686776 3.638923 2.562762 45 H 4.102394 4.592405 3.791100 2.551827 3.022916 46 H 4.247164 7.396644 6.232340 2.647488 3.061983 47 H 4.426496 8.581570 6.823104 3.881604 2.514065 48 H 3.065149 7.872422 5.721178 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807342 10.091253 7.329139 5.426688 42 H 11.086756 12.243456 13.919490 11.570094 9.483838 43 H 9.718838 11.164159 13.134050 11.538745 9.227553 44 H 6.027994 7.105902 9.058781 8.293880 6.098497 45 H 4.823532 5.523750 7.339803 6.663893 4.587511 46 H 5.805577 6.870572 8.446511 6.371672 4.036132 47 H 5.371658 6.958676 8.857629 7.539989 5.153648 48 H 6.700754 8.106610 9.918253 8.081821 5.696863 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762471 4.400699 47 H 4.892261 6.873387 5.985405 4.909548 4.820882 48 H 3.550010 5.132247 4.546223 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898753777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3480. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3480. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 -0.000000142 -0.000000266 2 9 0.000000176 0.000000555 0.000000316 3 9 0.000000285 0.000000957 0.000000233 4 8 0.000000079 0.000000199 -0.000000001 5 7 0.000000133 -0.000000056 0.000000617 6 7 -0.000000028 -0.000000018 0.000000439 7 7 0.000000357 0.000000104 0.000000929 8 7 -0.000000105 -0.000000126 -0.000000308 9 7 -0.000000441 -0.000001260 -0.000000681 10 6 0.000000047 -0.000000069 0.000000726 11 6 0.000000082 0.000000136 0.000000749 12 6 0.000000018 0.000000086 0.000000342 13 6 -0.000000006 0.000000247 0.000000032 14 6 0.000000026 0.000000266 -0.000000122 15 6 0.000000073 0.000000411 -0.000000332 16 6 0.000000053 -0.000000074 -0.000000108 17 6 -0.000000225 -0.000000435 -0.000000276 18 6 -0.000000113 -0.000000335 -0.000000499 19 6 -0.000000279 -0.000001177 -0.000000509 20 6 -0.000000177 -0.000000614 -0.000000362 21 6 -0.000000276 -0.000000855 -0.000000346 22 6 -0.000000367 -0.000001010 -0.000000478 23 6 -0.000000291 -0.000000953 -0.000000558 24 6 -0.000000188 -0.000000709 -0.000000476 25 6 -0.000000180 -0.000000500 -0.000000480 26 6 0.000000140 0.000000505 0.000000209 27 6 0.000000140 0.000000645 0.000000196 28 6 0.000000243 0.000000852 0.000000308 29 6 0.000000294 0.000000998 0.000000356 30 6 0.000000256 0.000000898 0.000000375 31 6 0.000000237 0.000000615 0.000000346 32 1 0.000000029 -0.000000204 0.000000757 33 1 0.000000145 0.000000371 0.000000706 34 1 -0.000000014 -0.000000021 -0.000000029 35 1 0.000000066 0.000000292 -0.000000023 36 1 -0.000000208 -0.000000560 -0.000000411 37 1 -0.000000268 -0.000000914 -0.000000389 38 1 -0.000000365 -0.000001222 -0.000000498 39 1 -0.000000222 -0.000000639 -0.000000535 40 1 -0.000000131 -0.000000321 -0.000000412 41 1 0.000000150 0.000000513 0.000000090 42 1 0.000000340 0.000001187 0.000000424 43 1 0.000000301 0.000000990 0.000000454 44 1 0.000000077 0.000000159 0.000000427 45 1 0.000000039 -0.000000134 0.000000238 46 1 0.000000020 0.000000350 -0.000000414 47 1 0.000000030 0.000000403 -0.000000485 48 1 0.000000106 0.000000610 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 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 21 114 DE= -1.64D-11 DEPred=-9.89D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00214 0.00315 0.00332 0.00403 0.00733 Eigenvalues --- 0.00867 0.00952 0.01289 0.01510 0.01668 Eigenvalues --- 0.01806 0.01906 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02171 0.02184 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02293 0.02301 0.02405 Eigenvalues --- 0.02452 0.02504 0.03162 0.04595 0.04759 Eigenvalues --- 0.04849 0.05038 0.05459 0.05545 0.05600 Eigenvalues --- 0.05801 0.05957 0.06185 0.06682 0.07381 Eigenvalues --- 0.07476 0.08510 0.08769 0.09835 0.12741 Eigenvalues --- 0.14926 0.15341 0.15793 0.15906 0.15962 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16099 0.16211 0.17052 0.18253 Eigenvalues --- 0.19181 0.19542 0.21063 0.21634 0.22124 Eigenvalues --- 0.22196 0.22888 0.23076 0.23495 0.23853 Eigenvalues --- 0.24125 0.24542 0.24811 0.24905 0.25035 Eigenvalues --- 0.25225 0.25283 0.25752 0.26333 0.26445 Eigenvalues --- 0.27308 0.28332 0.29534 0.30283 0.30850 Eigenvalues --- 0.32971 0.33531 0.34454 0.34494 0.34546 Eigenvalues --- 0.34693 0.34770 0.34841 0.35008 0.35355 Eigenvalues --- 0.35417 0.35446 0.35463 0.35499 0.35532 Eigenvalues --- 0.35700 0.35934 0.36020 0.36567 0.36903 Eigenvalues --- 0.39673 0.40926 0.41732 0.42164 0.42450 Eigenvalues --- 0.43045 0.44045 0.45469 0.45731 0.46738 Eigenvalues --- 0.46894 0.46933 0.47133 0.47643 0.47735 Eigenvalues --- 0.48075 0.48792 0.49352 0.51495 0.52498 Eigenvalues --- 0.53079 0.54276 0.54873 0.57029 0.59704 Eigenvalues --- 0.62821 0.68094 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.15109707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13702443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.206147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974933 6.691586 2 9 0 -2.003626 10.810993 2.800689 3 9 0 2.378682 9.373282 -0.043541 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112951 10.926792 5.956979 7 7 0 2.706337 12.604619 4.562064 8 7 0 -0.487937 7.381314 6.489932 9 7 0 3.762719 4.214044 11.975187 10 6 0 3.041599 11.794650 5.598165 11 6 0 1.484728 12.195780 4.270863 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183346 7.278048 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694995 11.263833 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364924 10.059889 22 6 0 0.815816 5.791404 10.910031 23 6 0 2.015230 5.285475 10.389868 24 6 0 2.268821 5.362950 9.014389 25 6 0 1.328929 5.935807 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295840 1.972497 28 6 0 1.292586 9.728444 0.660363 29 6 0 0.325414 10.512473 0.051784 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993758 11.848192 6.108826 33 1 0 0.841442 12.588986 3.495921 34 1 0 0.910507 7.991736 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733397 7.070415 8.955203 37 1 0 -1.028042 6.773278 10.479552 38 1 0 0.624563 5.739813 11.976433 39 1 0 3.197532 4.971924 8.612786 40 1 0 1.520107 5.990004 7.106792 41 1 0 1.956574 8.684918 2.416844 42 1 0 0.447553 10.832054 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085922 4.832631 45 1 0 -0.256297 10.108687 6.144612 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509397 3.634596 48 1 0 -1.361431 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437631 3.888980 5.596781 2.839468 0.000000 6 N 5.918183 5.188620 6.204051 3.084475 1.348401 7 N 7.623483 5.338847 5.635645 4.481764 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368707 9 N 9.343695 12.686288 13.152305 9.015059 10.156664 10 C 7.200604 5.852158 6.175057 4.054932 2.080287 11 C 6.592680 4.030839 5.232564 3.793908 1.345090 12 C 4.083424 3.011653 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522844 4.978925 5.913617 18 C 2.540977 6.344315 8.776014 4.075628 5.330349 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040094 21 C 4.696307 8.719655 10.832607 6.077258 7.038134 22 C 6.070203 9.945198 11.629839 6.963833 7.947087 23 C 6.760150 10.211670 11.211526 6.766887 7.989233 24 C 6.292576 9.302959 9.906611 5.608475 7.124724 25 C 4.977727 7.983197 8.967953 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984180 6.927349 6.825340 4.780877 3.122297 33 H 6.780885 3.426225 5.023111 4.279752 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238959 10.602544 6.042804 6.837491 37 H 4.420316 8.730398 11.362274 6.580471 7.292247 38 H 6.767612 10.808262 12.679070 7.986232 8.798267 39 H 7.118224 9.743061 9.745485 5.795159 7.449773 40 H 4.921008 7.362143 7.956820 3.617935 5.598887 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150890 2.309999 6.141866 3.358601 2.072825 45 H 3.490243 3.837736 6.765883 2.723381 2.041690 46 H 4.206334 4.649650 5.473412 2.616820 5.170676 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165236 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468087 13 C 3.296253 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732352 6.921329 3.169734 10.357149 6.773211 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012179 8.027276 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529214 19 C 8.230963 10.370653 6.482977 1.162281 9.083433 20 C 5.612493 7.850207 2.461056 5.390268 6.832282 21 C 6.527324 8.781622 3.730564 4.829838 7.703879 22 C 7.251723 9.502140 4.874921 3.508114 8.319194 23 C 7.175271 9.381408 5.086049 2.591316 8.147589 24 C 6.350463 8.512132 4.248104 3.509707 7.323560 25 C 5.516689 7.707575 2.867415 4.831874 6.624749 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405119 4.470039 5.182393 11.512817 4.780400 28 C 5.492101 5.049192 6.531705 12.827136 5.631176 29 C 6.183710 5.512576 7.205237 13.915919 6.307454 30 C 5.923190 5.425263 6.685441 13.785935 6.214374 31 C 4.914951 4.873029 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339071 9.630565 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233824 5.008835 1.918664 8.161366 4.367766 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880994 8.917275 3.349076 7.712243 8.181606 37 H 6.897186 9.108611 4.071668 5.633648 8.099635 38 H 8.084175 10.316600 5.833856 3.489412 9.120604 39 H 6.609847 8.654921 4.888184 3.492787 7.460686 40 H 5.103470 7.185814 2.519623 5.646646 6.187472 41 H 4.193209 4.530802 4.925958 10.705736 4.579139 42 H 7.131759 6.238978 8.278719 14.917990 7.133576 43 H 6.719501 6.099585 7.446000 14.697894 6.984767 44 H 3.257112 3.959038 4.083497 10.970529 4.115810 45 H 2.513530 4.184655 2.758888 9.213843 3.743954 46 H 5.629801 6.947294 2.986555 9.629683 6.653498 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079519 6.931704 4.176626 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812768 3.912265 4.670025 18 C 6.663249 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923800 8.915195 9.256443 20 C 7.376890 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405236 6.525341 6.142855 6.763745 22 C 9.248893 7.484387 7.591485 7.340467 7.878834 23 C 9.245322 7.672713 7.624175 7.538422 7.927537 24 C 8.354843 6.826151 6.591795 6.594007 6.867156 25 C 7.378046 5.627186 5.336121 5.232288 5.557649 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662259 28 C 4.377257 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900520 34 H 4.372482 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740314 5.872067 4.948581 5.669580 37 H 8.617735 6.560511 6.818318 6.309485 7.041295 38 H 10.089361 8.347541 8.554460 8.272138 8.857639 39 H 8.600586 7.281825 6.932477 7.069981 7.209778 40 H 6.823152 5.136234 4.616772 4.606908 4.785986 41 H 3.998272 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011320 5.073068 4.697480 5.095206 5.350198 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232394 6.549337 10.522920 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983548 8.547985 12.907239 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755058 7.924991 7.037805 8.875314 7.129675 33 H 5.723046 7.621163 7.213007 11.279472 8.074444 34 H 2.433735 4.182068 3.166856 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738456 2.728261 4.581931 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380944 5.136987 5.004850 9.877479 6.125027 45 H 2.551097 3.918052 3.530347 8.123074 4.475490 46 H 2.764024 4.794092 4.184388 8.566094 5.079599 47 H 2.689797 4.480949 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028007 7.919008 6.708071 27 C 8.699071 9.606965 9.361170 8.138780 7.053637 28 C 10.081875 10.990145 10.720330 9.476304 8.415464 29 C 10.842409 11.850338 11.706962 10.517733 9.375582 30 C 10.324191 11.431945 11.451326 10.356726 9.125752 31 C 8.970241 10.101695 10.182172 9.139722 7.877104 32 H 7.909156 8.356768 8.081531 7.312733 6.805661 33 H 9.096066 10.058668 10.111655 9.203613 8.147044 34 H 5.108796 6.001962 5.846325 4.728031 3.535700 35 H 6.800747 8.070121 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919862 12.916821 12.744680 11.534952 10.414680 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091770 8.249176 8.559222 7.780409 6.544205 45 H 5.418973 6.519016 6.815087 6.093755 4.902942 46 H 6.434928 7.421301 7.300130 6.144277 4.914794 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615750 6.440141 7.206153 7.217672 33 H 3.136267 3.644279 4.052977 4.054660 3.593207 34 H 3.193805 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294990 8.308512 9.595730 10.023719 9.207849 37 H 8.336904 9.143967 10.513553 11.160276 10.517653 38 H 10.053596 10.631718 12.017025 12.847763 12.383282 39 H 8.141670 8.176615 9.460145 10.594220 10.575111 40 H 5.886780 6.115937 7.455478 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999034 4.948876 0.000000 35 H 2.827374 7.117697 4.776946 3.481403 0.000000 36 H 7.848138 8.728324 8.546219 5.224232 5.204019 37 H 9.140578 8.371169 9.278390 5.638623 6.814374 38 H 11.037118 9.115514 10.903087 7.026473 8.939477 39 H 9.435245 7.361172 9.473811 5.014762 8.079271 40 H 7.117525 6.436867 7.552850 2.747203 5.623711 41 H 3.368710 5.271352 4.201151 3.168952 4.519356 42 H 3.389585 7.988519 4.821680 6.929527 6.058660 43 H 2.135534 8.008338 4.105457 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562765 45 H 4.102392 4.592399 3.791105 2.551827 3.022912 46 H 4.247163 7.396649 6.232324 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807358 10.091265 7.329120 5.426663 42 H 11.086757 12.243473 13.919503 11.570077 9.483819 43 H 9.718841 11.164178 13.134065 11.538730 9.227537 44 H 6.028008 7.105941 9.058809 8.293857 6.098470 45 H 4.823541 5.523789 7.339830 6.663868 4.587477 46 H 5.805571 6.870566 8.446508 6.371687 4.036151 47 H 5.371650 6.958661 8.857620 7.540010 5.153673 48 H 6.700749 8.106607 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396253 6.058947 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132244 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899797016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000000187 -0.000000108 2 9 0.000000154 0.000000547 0.000000315 3 9 0.000000232 0.000000991 0.000000266 4 8 0.000000035 0.000000141 -0.000000123 5 7 -0.000000064 -0.000000000 0.000000524 6 7 0.000000109 -0.000000149 0.000000723 7 7 -0.000000025 0.000000085 0.000000899 8 7 -0.000000027 -0.000000168 -0.000000288 9 7 -0.000000449 -0.000001253 -0.000000683 10 6 0.000000088 -0.000000152 0.000000528 11 6 0.000000231 0.000000313 0.000000726 12 6 0.000000250 0.000000052 0.000000267 13 6 0.000000192 0.000000319 0.000000191 14 6 0.000000107 0.000000103 -0.000000114 15 6 0.000000001 0.000000433 -0.000000307 16 6 -0.000000132 -0.000000010 -0.000000260 17 6 -0.000000123 -0.000000346 -0.000000475 18 6 -0.000000212 -0.000000497 -0.000000045 19 6 -0.000000099 -0.000001297 -0.000000396 20 6 -0.000000205 -0.000000554 -0.000000410 21 6 -0.000000283 -0.000000792 -0.000000585 22 6 -0.000000401 -0.000000955 -0.000000468 23 6 -0.000000413 -0.000000896 -0.000000500 24 6 -0.000000301 -0.000000659 -0.000000736 25 6 -0.000000232 -0.000000523 -0.000000412 26 6 0.000000196 0.000000510 0.000000146 27 6 0.000000229 0.000000579 0.000000162 28 6 0.000000211 0.000000885 0.000000181 29 6 0.000000336 0.000000996 0.000000386 30 6 0.000000276 0.000000867 0.000000427 31 6 0.000000111 0.000000701 0.000000160 32 1 0.000000039 -0.000000220 0.000000787 33 1 0.000000190 0.000000369 0.000000803 34 1 -0.000000047 -0.000000020 0.000000054 35 1 0.000000096 0.000000356 -0.000000043 36 1 -0.000000158 -0.000000595 -0.000000403 37 1 -0.000000245 -0.000000871 -0.000000374 38 1 -0.000000334 -0.000001205 -0.000000458 39 1 -0.000000191 -0.000000696 -0.000000503 40 1 -0.000000133 -0.000000363 -0.000000413 41 1 0.000000117 0.000000541 0.000000134 42 1 0.000000354 0.000001180 0.000000444 43 1 0.000000293 0.000000984 0.000000463 44 1 0.000000100 0.000000143 0.000000398 45 1 -0.000000039 -0.000000063 0.000000328 46 1 0.000000064 0.000000378 -0.000000405 47 1 0.000000043 0.000000393 -0.000000500 48 1 0.000000119 0.000000603 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000461 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 0.000000053 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 21 115 DE= 5.09D-11 DEPred=-9.21D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00216 0.00299 0.00333 0.00409 0.00748 Eigenvalues --- 0.00868 0.00960 0.01295 0.01503 0.01665 Eigenvalues --- 0.01805 0.01906 0.02043 0.02077 0.02079 Eigenvalues --- 0.02139 0.02153 0.02172 0.02183 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02293 0.02300 0.02413 Eigenvalues --- 0.02453 0.02502 0.03165 0.04600 0.04744 Eigenvalues --- 0.04862 0.05032 0.05467 0.05554 0.05599 Eigenvalues --- 0.05729 0.05990 0.06256 0.06689 0.07390 Eigenvalues --- 0.07467 0.08511 0.08770 0.09837 0.12737 Eigenvalues --- 0.14920 0.15337 0.15832 0.15904 0.15963 Eigenvalues --- 0.15990 0.16001 0.16004 0.16013 0.16017 Eigenvalues --- 0.16027 0.16101 0.16222 0.17051 0.18342 Eigenvalues --- 0.19153 0.19532 0.20962 0.21685 0.22121 Eigenvalues --- 0.22247 0.22892 0.23066 0.23488 0.23847 Eigenvalues --- 0.24122 0.24542 0.24804 0.24903 0.25034 Eigenvalues --- 0.25221 0.25282 0.25752 0.26332 0.26425 Eigenvalues --- 0.27279 0.28356 0.29531 0.30273 0.30848 Eigenvalues --- 0.32980 0.33559 0.34454 0.34498 0.34545 Eigenvalues --- 0.34696 0.34773 0.34841 0.35003 0.35354 Eigenvalues --- 0.35417 0.35451 0.35464 0.35498 0.35532 Eigenvalues --- 0.35699 0.35934 0.36022 0.36576 0.36951 Eigenvalues --- 0.39668 0.41007 0.41713 0.42320 0.42462 Eigenvalues --- 0.43036 0.44153 0.45423 0.45636 0.46731 Eigenvalues --- 0.46926 0.46933 0.47165 0.47639 0.47731 Eigenvalues --- 0.48075 0.48815 0.49325 0.51542 0.52472 Eigenvalues --- 0.53004 0.54286 0.54769 0.57026 0.59706 Eigenvalues --- 0.62781 0.68152 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.76163470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16073310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00002 0.00002 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65785 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 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0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.715724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974934 6.691585 2 9 0 -2.003626 10.810985 2.800688 3 9 0 2.378695 9.373300 -0.043534 4 8 0 1.081970 8.428586 4.470358 5 7 0 1.113418 11.198616 5.093702 6 7 0 2.112957 10.926787 5.956960 7 7 0 2.706308 12.604646 4.562068 8 7 0 -0.487936 7.381306 6.489929 9 7 0 3.762712 4.214033 11.975188 10 6 0 3.041593 11.794660 5.598149 11 6 0 1.484699 12.195802 4.270878 12 6 0 -0.111032 10.433425 5.112744 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351450 8.339798 4.376188 15 6 0 -1.360899 7.115035 3.454433 16 6 0 -1.473501 7.892409 5.806007 17 6 0 -2.183344 7.278051 8.048581 18 6 0 -0.863624 7.033492 7.768708 19 6 0 2.979413 4.694986 11.263834 20 6 0 0.123863 6.440385 8.680172 21 6 0 -0.114462 6.364965 10.059893 22 6 0 0.815833 5.791443 10.910036 23 6 0 2.015226 5.285469 10.389869 24 6 0 2.268798 5.362901 9.014384 25 6 0 1.328908 5.935761 8.172654 26 6 0 0.064174 9.648492 2.730735 27 6 0 1.180774 9.295846 1.972501 28 6 0 1.292596 9.728455 0.660368 29 6 0 0.325422 10.512481 0.051789 30 6 0 -0.793234 10.871532 0.796052 31 6 0 -0.902959 10.438551 2.106962 32 1 0 3.993759 11.848201 6.108797 33 1 0 0.841397 12.589017 3.495953 34 1 0 0.910511 7.991732 5.326741 35 1 0 -2.211838 8.971951 4.139190 36 1 0 -2.733394 7.070420 8.955204 37 1 0 -1.028005 6.773357 10.479559 38 1 0 0.624596 5.739887 11.976443 39 1 0 3.197492 4.971840 8.612777 40 1 0 1.520070 5.989925 7.106781 41 1 0 1.956584 8.684928 2.416849 42 1 0 0.447562 10.832065 -0.976951 43 1 0 -1.582525 11.482809 0.372540 44 1 0 -0.939808 11.085910 4.832635 45 1 0 -0.256297 10.108679 6.144616 46 1 0 -0.477076 6.499355 3.636591 47 1 0 -2.252735 6.509387 3.634589 48 1 0 -1.361418 7.422658 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437623 3.888976 5.596776 2.839474 0.000000 6 N 5.918186 5.188615 6.204021 3.084466 1.348401 7 N 7.623474 5.338835 5.635645 4.481782 2.190172 8 N 2.553851 5.260277 7.407547 2.764068 4.368712 9 N 9.343694 12.686287 13.152308 9.015060 10.156673 10 C 7.200604 5.852148 6.175031 4.054934 2.080286 11 C 6.592666 4.030830 5.232581 3.793930 1.345090 12 C 4.083415 3.011655 5.823213 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844878 3.002382 5.875037 2.436860 3.842297 15 C 3.713132 3.807956 5.596436 2.953833 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328846 9.522846 4.978924 5.913610 18 C 2.540977 6.344311 8.776016 4.075627 5.330349 19 C 8.184337 11.569829 12.251696 7.980687 9.156946 20 C 3.980199 7.628675 9.475722 4.753256 6.040096 21 C 4.696307 8.719638 10.832597 6.077243 7.038106 22 C 6.070203 9.945184 11.629830 6.963821 7.947064 23 C 6.760149 10.211668 11.211528 6.766887 7.989240 24 C 6.292574 9.302969 9.906627 5.608489 7.124761 25 C 4.977725 7.983208 8.967969 4.470140 6.101150 26 C 5.258970 2.373200 3.623438 2.355922 3.014534 27 C 6.417998 3.622422 2.346361 2.645977 3.656086 28 C 7.587222 4.076508 1.342097 4.031135 4.674177 29 C 7.832237 3.615248 2.350053 4.943555 5.149039 30 C 6.917964 2.342494 3.607040 4.794257 4.712971 31 C 5.597729 1.353304 4.065543 3.683143 3.682946 32 H 7.984185 6.927339 6.825302 4.780875 3.122297 33 H 6.780864 3.426215 5.023155 4.279782 2.135418 34 H 4.107567 4.777167 5.736214 0.976541 3.221737 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238954 10.602546 6.042802 6.837483 37 H 4.420318 8.730368 11.362253 6.580446 7.292192 38 H 6.767613 10.808241 12.679054 7.986214 8.798228 39 H 7.118221 9.743081 9.745512 5.795184 7.449832 40 H 4.921004 7.362166 7.956850 3.617972 5.598957 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.865998 4.503258 2.593942 5.987685 6.118052 43 H 7.358191 2.554325 4.507151 5.763673 5.444102 44 H 4.150873 2.310000 6.141866 3.358601 2.072824 45 H 3.490234 3.837739 6.765882 2.723382 2.041691 46 H 4.206342 4.649650 5.473418 2.616816 5.170677 47 H 3.463875 4.388757 6.571205 3.937270 5.953896 48 H 4.608626 3.471177 4.877811 3.353227 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429350 6.418967 0.000000 9 N 9.165251 11.246009 7.628085 0.000000 10 C 1.320725 1.357187 5.721062 9.932399 0.000000 11 C 2.201813 1.320710 5.656400 11.324945 2.084822 12 C 2.429452 3.599285 3.369589 10.038918 3.468086 13 C 3.296245 4.405670 2.967811 10.007296 4.286084 14 C 4.603637 5.889727 2.476341 10.045963 5.720847 15 C 5.732345 6.921334 3.169732 10.357145 6.773208 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012184 8.027272 2.305312 7.756419 7.328325 18 C 5.224961 7.352872 1.377458 6.859067 6.529224 19 C 8.230978 10.370679 6.482977 1.162281 9.083459 20 C 5.612502 7.850218 2.461056 5.390268 6.832297 21 C 6.527302 8.781597 3.730560 4.829839 7.703859 22 C 7.251707 9.502123 4.874918 3.508114 8.319181 23 C 7.175284 9.381429 5.086048 2.591316 8.147612 24 C 6.350508 8.512192 4.248106 3.509706 7.323619 25 C 5.516736 7.707633 2.867418 4.831874 6.624807 26 C 4.029899 4.367323 4.424534 11.343387 4.657588 27 C 4.405094 4.470041 5.182395 11.512818 4.780381 28 C 5.492075 5.049190 6.531706 12.827138 5.631152 29 C 6.183687 5.512567 7.205238 13.915920 6.307430 30 C 5.923172 5.425251 6.685441 13.785935 6.214354 31 C 4.914938 4.873020 5.359981 12.565627 5.439385 32 H 2.099874 2.149909 6.339086 9.630599 1.081780 33 H 3.230547 2.148194 6.152340 12.270773 3.145010 34 H 3.233822 5.008852 1.918666 8.161366 4.367773 35 H 5.082276 6.128904 3.320838 10.942390 6.139608 36 H 6.880999 8.917268 3.349076 7.712240 8.181610 37 H 6.897138 9.108552 4.071661 5.633650 8.099585 38 H 8.084141 10.316560 5.833851 3.489413 9.120570 39 H 6.609915 8.655013 4.888189 3.492786 7.460775 40 H 5.103549 7.185907 2.519630 5.646647 6.187565 41 H 4.193182 4.530811 4.925961 10.705738 4.579121 42 H 7.131735 6.238967 8.278720 14.917992 7.133549 43 H 6.719487 6.099570 7.445999 14.697894 6.984748 44 H 3.257116 3.959032 4.083492 10.970526 4.115810 45 H 2.513539 4.184655 2.758888 9.213840 3.743960 46 H 5.629791 6.947303 2.986552 9.629678 6.653495 47 H 6.630694 7.912302 3.468101 10.536596 7.734313 48 H 6.079508 6.931708 4.176625 11.319177 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375491 1.552418 0.000000 14 C 4.787860 2.542524 1.564051 0.000000 15 C 5.880324 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204849 4.782259 4.812764 3.912265 4.670030 18 C 6.663249 4.379508 4.266000 3.667915 4.343604 19 C 10.363293 8.961944 8.923799 8.915194 9.256440 20 C 7.376895 5.359673 5.278812 4.930375 5.474305 21 C 8.370704 6.405206 6.525324 6.142850 6.763750 22 C 9.248872 7.484362 7.591471 7.340463 7.878837 23 C 9.245335 7.672710 7.624173 7.538421 7.927534 24 C 8.354891 6.826170 6.591807 6.594009 6.867147 25 C 7.378093 5.627208 5.336135 5.232291 5.557639 26 C 3.298291 2.514117 1.523572 2.534598 2.995493 27 C 3.712769 3.581058 2.532266 3.619931 3.662262 28 C 4.377270 4.721314 3.806759 4.767250 4.655942 29 C 4.688092 5.080355 4.350369 5.121805 5.095518 30 C 4.360858 4.392170 3.848246 4.420255 4.636864 31 C 3.670337 3.108359 2.562048 3.123347 3.615404 32 H 3.129562 4.454551 5.212136 6.624356 7.623704 33 H 1.081186 2.857921 3.577802 4.862023 5.900535 34 H 4.372499 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167709 1.093643 2.154328 36 H 8.124331 5.740304 5.872064 4.948582 5.669586 37 H 8.617674 6.560461 6.818290 6.309476 7.041303 38 H 10.089319 8.347504 8.554439 8.272132 8.857645 39 H 8.600662 7.281860 6.932499 7.069986 7.209765 40 H 6.823233 5.136280 4.616803 4.606915 4.785969 41 H 3.998292 3.821011 2.723475 3.860209 3.814031 42 H 5.520430 6.128240 5.434207 6.172840 6.060034 43 H 5.011313 5.073069 4.697480 5.095205 5.350199 44 H 2.725008 1.091360 2.188057 2.814058 4.224288 45 H 3.301218 1.091477 2.176544 2.730501 4.173623 46 H 6.058085 4.217811 2.780722 2.167663 1.092422 47 H 6.834369 4.708494 3.511319 2.170873 1.092995 48 H 5.861871 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719705 3.026446 2.501540 3.716230 1.402183 22 C 5.975468 4.403748 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941876 3.762266 2.451757 2.423512 25 C 4.157281 3.762054 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751540 10.288324 6.759535 27 C 4.869351 7.232395 6.549338 10.522922 7.366381 28 C 6.123721 8.524807 7.901937 11.858105 8.746119 29 C 6.573578 8.983547 8.547984 12.907240 9.543143 30 C 5.868355 8.212471 7.959487 12.726234 9.090406 31 C 4.526731 6.850619 6.606916 11.485192 7.761880 32 H 6.755065 7.925001 7.037819 8.875347 7.129694 33 H 5.723045 7.621145 7.213002 11.279486 8.074445 34 H 2.433737 4.182067 3.166857 7.099151 3.777696 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826264 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646854 2.672975 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032559 2.684991 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758840 6.901163 42 H 7.638101 10.050518 9.624704 13.925187 10.613749 43 H 6.513480 8.772831 8.661209 13.620062 9.866841 44 H 3.380936 5.136971 5.004840 9.877475 6.125018 45 H 2.551097 3.918041 3.530340 8.123071 4.475483 46 H 2.764024 4.794098 4.184390 8.566090 5.079598 47 H 2.689798 4.480958 4.392637 9.427237 5.577714 48 H 3.434260 5.704088 5.399930 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033058 9.074293 9.028007 7.919021 6.708085 27 C 8.699059 9.606954 9.361171 8.138794 7.053653 28 C 10.081863 10.990135 10.720332 9.476318 8.415479 29 C 10.842395 11.850326 11.706963 10.517746 9.375596 30 C 10.324177 11.431932 11.451326 10.356738 9.125764 31 C 8.970225 10.101682 10.182171 9.139734 7.877117 32 H 7.909142 8.356760 8.081561 7.312800 6.805725 33 H 9.096033 10.058643 10.111665 9.203657 8.147087 34 H 5.108783 6.001951 5.846325 4.728044 3.535717 35 H 6.800742 8.070116 8.398167 7.541144 6.166374 36 H 2.928619 4.249019 5.271974 5.285929 4.289771 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044766 8.667687 7.393294 6.409461 42 H 11.919849 12.916810 12.744681 11.534965 10.414694 43 H 11.054065 12.214033 12.316562 11.267982 10.004397 44 H 7.091738 8.249149 8.559217 7.780424 6.544222 45 H 5.418940 6.518989 6.815082 6.093773 4.902964 46 H 6.434933 7.421305 7.300127 6.144266 4.914782 47 H 6.773301 7.928663 8.083766 7.120455 5.809583 48 H 7.826726 8.928722 8.928241 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615723 6.440107 7.206121 7.217648 33 H 3.136292 3.644319 4.053016 4.054689 3.593221 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294988 8.308512 9.595731 10.023718 9.207846 37 H 8.336878 9.143943 10.513529 11.160251 10.517626 38 H 10.053576 10.631700 12.017007 12.847745 12.383262 39 H 8.141694 8.176641 9.460170 10.594244 10.575133 40 H 5.886809 6.115969 7.455508 8.464845 8.307031 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321233 3.652126 4.734631 5.440587 5.223461 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187379 3.925210 4.234872 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999039 4.948899 0.000000 35 H 2.827372 7.117696 4.776941 3.481404 0.000000 36 H 7.848134 8.728334 8.546196 5.224232 5.204020 37 H 9.140550 8.371124 9.278325 5.638600 6.814363 38 H 11.037098 9.115484 10.903042 7.026457 8.939471 39 H 9.435267 7.361270 9.473883 5.014784 8.079277 40 H 7.117551 6.436964 7.552926 2.747241 5.623719 41 H 3.368710 5.271324 4.201193 3.168953 4.519356 42 H 3.389584 7.988483 4.821707 6.929528 6.058658 43 H 2.135534 8.008314 4.105460 6.553393 4.570350 44 H 2.801736 5.152646 2.686772 3.638923 2.562761 45 H 4.102394 4.592406 3.791098 2.551828 3.022916 46 H 4.247165 7.396642 6.232346 2.647488 3.061983 47 H 4.426497 8.581569 6.823107 3.881604 2.514064 48 H 3.065150 7.872419 5.721183 3.743925 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306568 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761942 4.299079 4.957621 2.473513 0.000000 41 H 8.206863 8.807335 10.091249 7.329147 5.426697 42 H 11.086756 12.243449 13.919485 11.570101 9.483845 43 H 9.718837 11.164150 13.134044 11.538751 9.227560 44 H 6.027991 7.105887 9.058770 8.293888 6.098508 45 H 4.823529 5.523734 7.339791 6.663902 4.587524 46 H 5.805577 6.870576 8.446515 6.371670 4.036128 47 H 5.371660 6.958682 8.857635 7.539986 5.153641 48 H 6.700755 8.106612 9.918255 8.081820 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491016 6.396257 6.058949 4.762471 4.400699 47 H 4.892263 6.873388 5.985405 4.909547 4.820882 48 H 3.550011 5.132248 4.546224 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898466646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000027 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2615 2495. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000000112 -0.000000294 2 9 0.000000204 0.000000548 0.000000305 3 9 0.000000279 0.000000959 0.000000229 4 8 0.000000100 0.000000244 -0.000000086 5 7 0.000000273 0.000000013 0.000000566 6 7 -0.000000127 0.000000022 0.000000506 7 7 0.000000267 0.000000172 0.000000836 8 7 -0.000000135 -0.000000129 -0.000000257 9 7 -0.000000427 -0.000001272 -0.000000668 10 6 0.000000084 -0.000000194 0.000000762 11 6 0.000000014 0.000000105 0.000000746 12 6 0.000000004 0.000000114 0.000000330 13 6 0.000000007 0.000000248 0.000000012 14 6 0.000000039 0.000000215 -0.000000135 15 6 0.000000076 0.000000410 -0.000000324 16 6 -0.000000025 -0.000000074 -0.000000089 17 6 -0.000000178 -0.000000450 -0.000000279 18 6 -0.000000026 -0.000000343 -0.000000515 19 6 -0.000000379 -0.000001110 -0.000000591 20 6 -0.000000159 -0.000000606 -0.000000431 21 6 -0.000000242 -0.000000875 -0.000000350 22 6 -0.000000292 -0.000001042 -0.000000504 23 6 -0.000000283 -0.000000955 -0.000000585 24 6 -0.000000222 -0.000000703 -0.000000388 25 6 -0.000000203 -0.000000489 -0.000000426 26 6 0.000000138 0.000000497 0.000000207 27 6 0.000000135 0.000000643 0.000000216 28 6 0.000000260 0.000000838 0.000000303 29 6 0.000000308 0.000001005 0.000000346 30 6 0.000000232 0.000000907 0.000000398 31 6 0.000000201 0.000000615 0.000000346 32 1 0.000000073 -0.000000193 0.000000776 33 1 0.000000190 0.000000351 0.000000750 34 1 -0.000000032 -0.000000071 0.000000068 35 1 0.000000071 0.000000300 -0.000000018 36 1 -0.000000246 -0.000000566 -0.000000392 37 1 -0.000000292 -0.000000920 -0.000000374 38 1 -0.000000370 -0.000001226 -0.000000516 39 1 -0.000000238 -0.000000625 -0.000000533 40 1 -0.000000119 -0.000000327 -0.000000408 41 1 0.000000140 0.000000516 0.000000088 42 1 0.000000340 0.000001187 0.000000421 43 1 0.000000304 0.000000988 0.000000448 44 1 0.000000080 0.000000156 0.000000451 45 1 0.000000058 -0.000000142 0.000000219 46 1 0.000000017 0.000000356 -0.000000417 47 1 0.000000030 0.000000400 -0.000000488 48 1 0.000000106 0.000000616 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 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 21 116 DE= -5.18D-11 DEPred=-1.72D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00218 0.00315 0.00340 0.00412 0.00737 Eigenvalues --- 0.00867 0.00953 0.01286 0.01512 0.01668 Eigenvalues --- 0.01806 0.01906 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02171 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02293 0.02302 0.02406 Eigenvalues --- 0.02454 0.02504 0.03162 0.04591 0.04760 Eigenvalues --- 0.04858 0.05043 0.05459 0.05546 0.05599 Eigenvalues --- 0.05791 0.05968 0.06188 0.06691 0.07389 Eigenvalues --- 0.07479 0.08511 0.08763 0.09831 0.12743 Eigenvalues --- 0.14929 0.15341 0.15801 0.15904 0.15963 Eigenvalues --- 0.15992 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16099 0.16216 0.17053 0.18259 Eigenvalues --- 0.19170 0.19536 0.21042 0.21635 0.22124 Eigenvalues --- 0.22185 0.22883 0.23073 0.23495 0.23855 Eigenvalues --- 0.24130 0.24524 0.24811 0.24906 0.25035 Eigenvalues --- 0.25225 0.25283 0.25752 0.26337 0.26445 Eigenvalues --- 0.27304 0.28349 0.29531 0.30283 0.30853 Eigenvalues --- 0.32969 0.33506 0.34454 0.34495 0.34546 Eigenvalues --- 0.34691 0.34772 0.34842 0.35007 0.35355 Eigenvalues --- 0.35417 0.35451 0.35463 0.35498 0.35532 Eigenvalues --- 0.35700 0.35934 0.36020 0.36567 0.36867 Eigenvalues --- 0.39659 0.41032 0.41702 0.42302 0.42451 Eigenvalues --- 0.43049 0.44054 0.45455 0.45660 0.46701 Eigenvalues --- 0.46913 0.46933 0.47122 0.47637 0.47727 Eigenvalues --- 0.48075 0.48796 0.49347 0.51478 0.52437 Eigenvalues --- 0.53107 0.54268 0.54903 0.57068 0.59705 Eigenvalues --- 0.62846 0.68092 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.61977620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17781192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.547366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691586 2 9 0 -2.003626 10.810992 2.800689 3 9 0 2.378682 9.373284 -0.043541 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113426 11.198613 5.093700 6 7 0 2.112951 10.926792 5.956978 7 7 0 2.706335 12.604621 4.562064 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762718 4.214043 11.975188 10 6 0 3.041598 11.794651 5.598165 11 6 0 1.484726 12.195781 4.270864 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179898 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183346 7.278048 8.048581 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979418 4.694994 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114480 6.364927 10.059889 22 6 0 0.815817 5.791406 10.910031 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268819 5.362946 9.014389 25 6 0 1.328928 5.935804 8.172660 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972497 28 6 0 1.292587 9.728445 0.660363 29 6 0 0.325415 10.512473 0.051785 30 6 0 -0.793238 10.871531 0.796050 31 6 0 -0.902961 10.438553 2.106961 32 1 0 3.993758 11.848193 6.108825 33 1 0 0.841440 12.588987 3.495922 34 1 0 0.910508 7.991736 5.326741 35 1 0 -2.211842 8.971960 4.139196 36 1 0 -2.733397 7.070416 8.955203 37 1 0 -1.028039 6.773284 10.479552 38 1 0 0.624565 5.739818 11.976434 39 1 0 3.197529 4.971918 8.612786 40 1 0 1.520104 5.989998 7.106791 41 1 0 1.956575 8.684919 2.416844 42 1 0 0.447553 10.832055 -0.976957 43 1 0 -1.582528 11.482810 0.372538 44 1 0 -0.939802 11.085921 4.832631 45 1 0 -0.256296 10.108686 6.144612 46 1 0 -0.477087 6.499358 3.636592 47 1 0 -2.252747 6.509396 3.634595 48 1 0 -1.361430 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790532 0.000000 5 N 5.437630 3.888980 5.596780 2.839468 0.000000 6 N 5.918182 5.188619 6.204049 3.084474 1.348400 7 N 7.623482 5.338846 5.635645 4.481765 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156665 10 C 7.200604 5.852157 6.175056 4.054932 2.080287 11 C 6.592679 4.030838 5.232565 3.793909 1.345090 12 C 4.083423 3.011653 5.823214 2.419771 1.444008 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713125 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522844 4.978925 5.913616 18 C 2.540977 6.344314 8.776014 4.075628 5.330349 19 C 8.184338 11.569831 12.251694 7.980687 9.156939 20 C 3.980199 7.628678 9.475720 4.753257 6.040094 21 C 4.696307 8.719654 10.832607 6.077257 7.038133 22 C 6.070202 9.945197 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302960 9.906613 5.608476 7.124728 25 C 4.977727 7.983198 8.967955 4.470125 6.101115 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656089 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149045 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984180 6.927349 6.825339 4.780878 3.122297 33 H 6.780884 3.426224 5.023113 4.279753 2.135418 34 H 4.107566 4.777167 5.736213 0.976541 3.221730 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238959 10.602544 6.042803 6.837490 37 H 4.420316 8.730395 11.362273 6.580470 7.292244 38 H 6.767612 10.808261 12.679070 7.986231 8.798265 39 H 7.118224 9.743063 9.745487 5.795161 7.449778 40 H 4.921008 7.362145 7.956823 3.617938 5.598892 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358195 2.554325 4.507151 5.763673 5.444108 44 H 4.150888 2.309999 6.141866 3.358601 2.072825 45 H 3.490242 3.837736 6.765883 2.723381 2.041690 46 H 4.206335 4.649650 5.473413 2.616820 5.170676 47 H 3.463865 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471175 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165238 11.245984 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932375 0.000000 11 C 2.201813 1.320710 5.656391 11.324929 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468087 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169734 10.357149 6.773211 16 C 4.700306 6.420539 1.303961 8.888598 5.971330 17 C 6.012179 8.027276 2.305312 7.756420 7.328321 18 C 5.224953 7.352866 1.377458 6.859068 6.529215 19 C 8.230965 10.370655 6.482977 1.162281 9.083436 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527323 8.781621 3.730564 4.829838 7.703877 22 C 7.251723 9.502139 4.874921 3.508114 8.319194 23 C 7.175272 9.381410 5.086049 2.591316 8.147591 24 C 6.350467 8.512137 4.248104 3.509707 7.323565 25 C 5.516693 7.707579 2.867415 4.831875 6.624754 26 C 4.029915 4.367323 4.424533 11.343388 4.657601 27 C 4.405117 4.470039 5.182393 11.512818 4.780399 28 C 5.492100 5.049192 6.531705 12.827137 5.631175 29 C 6.183709 5.512575 7.205237 13.915920 6.307453 30 C 5.923189 5.425263 6.685441 13.785935 6.214373 31 C 4.914950 4.873028 5.359981 12.565628 5.439399 32 H 2.099875 2.149909 6.339072 9.630568 1.081780 33 H 3.230546 2.148194 6.152333 12.270759 3.145011 34 H 3.233824 5.008836 1.918665 8.161367 4.367766 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880994 8.917275 3.349076 7.712243 8.181606 37 H 6.897182 9.108607 4.071668 5.633649 8.099631 38 H 8.084172 10.316597 5.833856 3.489412 9.120602 39 H 6.609853 8.654928 4.888185 3.492787 7.460694 40 H 5.103476 7.185821 2.519623 5.646647 6.187479 41 H 4.193208 4.530803 4.925958 10.705738 4.579139 42 H 7.131758 6.238977 8.278719 14.917991 7.133574 43 H 6.719500 6.099585 7.446000 14.697895 6.984766 44 H 3.257112 3.959037 4.083496 10.970530 4.115810 45 H 2.513530 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947295 2.986555 9.629683 6.653498 47 H 6.630698 7.912298 3.468104 10.536600 7.734314 48 H 6.079518 6.931705 4.176626 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204859 4.782269 4.812767 3.912265 4.670025 18 C 6.663249 4.379514 4.266002 3.667915 4.343603 19 C 10.363279 8.961947 8.923801 8.915195 9.256443 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370731 6.405234 6.525340 6.142855 6.763745 22 C 9.248892 7.484385 7.591484 7.340467 7.878834 23 C 9.245323 7.672713 7.624175 7.538422 7.927537 24 C 8.354847 6.826153 6.591797 6.594008 6.867156 25 C 7.378049 5.627188 5.336123 5.232288 5.557648 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712754 3.581059 2.532266 3.619929 3.662259 28 C 4.377257 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392170 3.848246 4.420255 4.636862 31 C 3.670338 3.108358 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857923 3.577786 4.862017 5.900521 34 H 4.372482 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124344 5.740313 5.872067 4.948581 5.669580 37 H 8.617731 6.560507 6.818317 6.309484 7.041296 38 H 10.089359 8.347539 8.554458 8.272138 8.857640 39 H 8.600592 7.281828 6.932479 7.069981 7.209778 40 H 6.823158 5.136238 4.616775 4.606909 4.785985 41 H 3.998273 3.821013 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172839 6.060031 43 H 5.011319 5.073068 4.697480 5.095206 5.350198 44 H 2.725016 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288325 6.759537 27 C 4.869350 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858104 8.746119 29 C 6.573578 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850622 6.606919 11.485193 7.761882 32 H 6.755058 7.924991 7.037806 8.875317 7.129676 33 H 5.723046 7.621161 7.213006 11.279474 8.074445 34 H 2.433735 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901162 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772835 8.661212 13.620063 9.866843 44 H 3.380944 5.136986 5.004850 9.877479 6.125026 45 H 2.551097 3.918051 3.530346 8.123075 4.475490 46 H 2.764024 4.794092 4.184388 8.566094 5.079599 47 H 2.689797 4.480950 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028008 7.919010 6.708073 27 C 8.699070 9.606964 9.361170 8.138781 7.053639 28 C 10.081874 10.990145 10.720331 9.476305 8.415465 29 C 10.842408 11.850337 11.706963 10.517734 9.375583 30 C 10.324190 11.431944 11.451327 10.356727 9.125753 31 C 8.970240 10.101694 10.182172 9.139723 7.877106 32 H 7.909155 8.356767 8.081534 7.312738 6.805666 33 H 9.096064 10.058667 10.111656 9.203617 8.147047 34 H 5.108796 6.001962 5.846326 4.728033 3.535702 35 H 6.800747 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667686 7.393280 6.409445 42 H 11.919861 12.916820 12.744681 11.534954 10.414681 43 H 11.054079 12.214045 12.316564 11.267972 10.004387 44 H 7.091768 8.249174 8.559222 7.780411 6.544206 45 H 5.418970 6.519015 6.815087 6.093757 4.902944 46 H 6.434928 7.421301 7.300130 6.144276 4.914793 47 H 6.773290 7.928654 8.083769 7.120470 5.809598 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615749 6.440139 7.206152 7.217671 33 H 3.136268 3.644281 4.052978 4.054661 3.593207 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294990 8.308512 9.595730 10.023719 9.207848 37 H 8.336902 9.143965 10.513551 11.160274 10.517651 38 H 10.053595 10.631717 12.017024 12.847762 12.383280 39 H 8.141673 8.176618 9.460147 10.594222 10.575113 40 H 5.886783 6.115940 7.455481 8.464821 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044927 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440584 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925207 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999035 4.948878 0.000000 35 H 2.827374 7.117698 4.776946 3.481403 0.000000 36 H 7.848137 8.728324 8.546218 5.224232 5.204019 37 H 9.140576 8.371165 9.278386 5.638621 6.814373 38 H 11.037117 9.115511 10.903084 7.026472 8.939477 39 H 9.435247 7.361180 9.473817 5.014764 8.079272 40 H 7.117527 6.436874 7.552855 2.747206 5.623712 41 H 3.368710 5.271351 4.201153 3.168952 4.519356 42 H 3.389585 7.988517 4.821681 6.929527 6.058660 43 H 2.135534 8.008336 4.105457 6.553392 4.570352 44 H 2.801735 5.152645 2.686787 3.638924 2.562765 45 H 4.102392 4.592399 3.791105 2.551827 3.022912 46 H 4.247164 7.396649 6.232326 2.647492 3.061983 47 H 4.426495 8.581572 6.823096 3.881606 2.514063 48 H 3.065148 7.872431 5.721165 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807356 10.091265 7.329122 5.426666 42 H 11.086757 12.243472 13.919503 11.570079 9.483821 43 H 9.718840 11.164176 13.134063 11.538732 9.227539 44 H 6.028006 7.105937 9.058807 8.293860 6.098473 45 H 4.823540 5.523785 7.339828 6.663871 4.587481 46 H 5.805571 6.870566 8.446508 6.371686 4.036150 47 H 5.371651 6.958662 8.857621 7.540008 5.153671 48 H 6.700749 8.106607 9.918251 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523610 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909551 4.820880 48 H 3.550008 5.132244 4.546222 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899589531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2123 320. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000182 -0.000000116 2 9 0.000000174 0.000000544 0.000000302 3 9 0.000000233 0.000000989 0.000000260 4 8 0.000000034 0.000000152 -0.000000153 5 7 -0.000000055 0.000000045 0.000000481 6 7 0.000000114 -0.000000111 0.000000757 7 7 -0.000000085 0.000000154 0.000000805 8 7 -0.000000063 -0.000000147 -0.000000295 9 7 -0.000000412 -0.000001275 -0.000000648 10 6 0.000000077 -0.000000266 0.000000594 11 6 0.000000245 0.000000270 0.000000758 12 6 0.000000261 0.000000028 0.000000259 13 6 0.000000208 0.000000354 0.000000201 14 6 0.000000107 0.000000088 -0.000000106 15 6 0.000000011 0.000000432 -0.000000302 16 6 -0.000000127 -0.000000030 -0.000000255 17 6 -0.000000118 -0.000000350 -0.000000479 18 6 -0.000000187 -0.000000502 -0.000000047 19 6 -0.000000320 -0.000001164 -0.000000601 20 6 -0.000000213 -0.000000542 -0.000000439 21 6 -0.000000258 -0.000000816 -0.000000536 22 6 -0.000000245 -0.000001027 -0.000000518 23 6 -0.000000353 -0.000000929 -0.000000435 24 6 -0.000000332 -0.000000664 -0.000000586 25 6 -0.000000175 -0.000000554 -0.000000383 26 6 0.000000209 0.000000501 0.000000142 27 6 0.000000229 0.000000572 0.000000173 28 6 0.000000212 0.000000877 0.000000184 29 6 0.000000344 0.000001000 0.000000372 30 6 0.000000264 0.000000870 0.000000441 31 6 0.000000077 0.000000714 0.000000167 32 1 0.000000053 -0.000000203 0.000000789 33 1 0.000000213 0.000000362 0.000000814 34 1 -0.000000051 -0.000000032 0.000000083 35 1 0.000000100 0.000000356 -0.000000043 36 1 -0.000000171 -0.000000603 -0.000000384 37 1 -0.000000273 -0.000000874 -0.000000377 38 1 -0.000000355 -0.000001209 -0.000000499 39 1 -0.000000222 -0.000000661 -0.000000503 40 1 -0.000000133 -0.000000344 -0.000000425 41 1 0.000000111 0.000000544 0.000000132 42 1 0.000000355 0.000001179 0.000000443 43 1 0.000000295 0.000000985 0.000000462 44 1 0.000000104 0.000000145 0.000000399 45 1 -0.000000037 -0.000000058 0.000000323 46 1 0.000000058 0.000000385 -0.000000408 47 1 0.000000036 0.000000388 -0.000000501 48 1 0.000000119 0.000000606 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000043 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 21 117 DE= 1.41D-11 DEPred=-1.55D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00218 0.00311 0.00338 0.00411 0.00741 Eigenvalues --- 0.00867 0.00956 0.01294 0.01515 0.01667 Eigenvalues --- 0.01806 0.01906 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02153 0.02173 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02294 0.02301 0.02409 Eigenvalues --- 0.02454 0.02504 0.03164 0.04601 0.04753 Eigenvalues --- 0.04858 0.05039 0.05467 0.05554 0.05603 Eigenvalues --- 0.05759 0.05982 0.06234 0.06694 0.07460 Eigenvalues --- 0.07489 0.08512 0.08789 0.09852 0.12753 Eigenvalues --- 0.14953 0.15341 0.15847 0.15904 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16012 0.16017 Eigenvalues --- 0.16027 0.16102 0.16218 0.17053 0.18318 Eigenvalues --- 0.19230 0.19554 0.21033 0.21678 0.22125 Eigenvalues --- 0.22258 0.22898 0.23067 0.23492 0.23852 Eigenvalues --- 0.24125 0.24537 0.24814 0.24908 0.25035 Eigenvalues --- 0.25223 0.25285 0.25753 0.26332 0.26434 Eigenvalues --- 0.27326 0.28349 0.29531 0.30308 0.30857 Eigenvalues --- 0.32986 0.33526 0.34456 0.34496 0.34548 Eigenvalues --- 0.34693 0.34775 0.34850 0.35008 0.35356 Eigenvalues --- 0.35417 0.35451 0.35463 0.35499 0.35532 Eigenvalues --- 0.35700 0.35935 0.36024 0.36573 0.36964 Eigenvalues --- 0.39661 0.41008 0.41726 0.42343 0.42476 Eigenvalues --- 0.43056 0.44127 0.45483 0.45754 0.46719 Eigenvalues --- 0.46921 0.46933 0.47217 0.47643 0.47728 Eigenvalues --- 0.48074 0.48793 0.49389 0.51539 0.52503 Eigenvalues --- 0.53114 0.54296 0.54899 0.57064 0.59722 Eigenvalues --- 0.62898 0.68171 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.37342451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17787309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.056486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691586 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378690 9.373293 -0.043536 4 8 0 1.081969 8.428587 4.470358 5 7 0 1.113422 11.198615 5.093702 6 7 0 2.112954 10.926789 5.956968 7 7 0 2.706320 12.604635 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762715 4.214037 11.975186 10 6 0 3.041595 11.794656 5.598155 11 6 0 1.484710 12.195793 4.270872 12 6 0 -0.111031 10.433428 5.112743 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351452 8.339801 4.376190 15 6 0 -1.360903 7.115038 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278050 8.048581 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979416 4.694990 11.263833 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364949 10.059891 22 6 0 0.815826 5.791427 10.910034 23 6 0 2.015228 5.285471 10.389868 24 6 0 2.268807 5.362921 9.014385 25 6 0 1.328916 5.935779 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972500 28 6 0 1.292593 9.728450 0.660366 29 6 0 0.325419 10.512477 0.051787 30 6 0 -0.793236 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993759 11.848197 6.108807 33 1 0 0.841415 12.589005 3.495941 34 1 0 0.910509 7.991733 5.326742 35 1 0 -2.211839 8.971955 4.139193 36 1 0 -2.733395 7.070418 8.955204 37 1 0 -1.028019 6.773325 10.479556 38 1 0 0.624583 5.739857 11.976439 39 1 0 3.197508 4.971874 8.612780 40 1 0 1.520084 5.989956 7.106785 41 1 0 1.956580 8.684924 2.416848 42 1 0 0.447559 10.832060 -0.976954 43 1 0 -1.582526 11.482808 0.372539 44 1 0 -0.939806 11.085914 4.832633 45 1 0 -0.256297 10.108682 6.144615 46 1 0 -0.477080 6.499357 3.636591 47 1 0 -2.252739 6.509390 3.634592 48 1 0 -1.361423 7.422661 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437626 3.888979 5.596778 2.839472 0.000000 6 N 5.918185 5.188618 6.204033 3.084470 1.348401 7 N 7.623478 5.338840 5.635643 4.481774 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368710 9 N 9.343694 12.686287 13.152306 9.015058 10.156669 10 C 7.200604 5.852152 6.175040 4.054933 2.080286 11 C 6.592671 4.030834 5.232574 3.793921 1.345090 12 C 4.083418 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401640 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713129 3.807955 5.596434 2.953834 5.048275 16 C 1.735386 4.222685 7.158881 2.932896 4.257997 17 C 1.713459 6.328849 9.522845 4.978924 5.913613 18 C 2.540977 6.344313 8.776016 4.075627 5.330349 19 C 8.184337 11.569829 12.251693 7.980686 9.156942 20 C 3.980199 7.628676 9.475721 4.753256 6.040095 21 C 4.696307 8.719645 10.832601 6.077248 7.038117 22 C 6.070203 9.945189 11.629833 6.963825 7.947073 23 C 6.760149 10.211668 11.211526 6.766886 7.989237 24 C 6.292575 9.302964 9.906619 5.608482 7.124746 25 C 4.977725 7.983203 8.967962 4.470132 6.101134 26 C 5.258971 2.373200 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645977 3.656088 28 C 7.587222 4.076508 1.342097 4.031135 4.674179 29 C 7.832238 3.615248 2.350053 4.943555 5.149042 30 C 6.917966 2.342494 3.607040 4.794257 4.712974 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984183 6.927344 6.825315 4.780875 3.122297 33 H 6.780872 3.426219 5.023138 4.279770 2.135418 34 H 4.107566 4.777167 5.736215 0.976541 3.221735 35 H 2.841472 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238956 10.602546 6.042803 6.837486 37 H 4.420317 8.730380 11.362261 6.580455 7.292214 38 H 6.767612 10.808249 12.679060 7.986220 8.798243 39 H 7.118222 9.743072 9.745500 5.795173 7.449808 40 H 4.921006 7.362156 7.956838 3.617956 5.598929 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.865999 4.503258 2.593942 5.987685 6.118055 43 H 7.358193 2.554325 4.507151 5.763673 5.444105 44 H 4.150880 2.310000 6.141866 3.358601 2.072824 45 H 3.490238 3.837739 6.765883 2.723382 2.041691 46 H 4.206340 4.649648 5.473415 2.616816 5.170676 47 H 3.463872 4.388757 6.571203 3.937271 5.953896 48 H 4.608624 3.471175 4.877810 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165244 11.245998 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932388 0.000000 11 C 2.201813 1.320710 5.656396 11.324937 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296248 4.405668 2.967811 10.007295 4.286085 14 C 4.603638 5.889726 2.476341 10.045963 5.720847 15 C 5.732347 6.921331 3.169732 10.357146 6.773208 16 C 4.700309 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224958 7.352869 1.377458 6.859067 6.529221 19 C 8.230971 10.370668 6.482977 1.162281 9.083448 20 C 5.612499 7.850213 2.461056 5.390268 6.832291 21 C 6.527311 8.781607 3.730561 4.829838 7.703866 22 C 7.251713 9.502130 4.874919 3.508114 8.319186 23 C 7.175278 9.381420 5.086048 2.591316 8.147603 24 C 6.350490 8.512167 4.248105 3.509706 7.323595 25 C 5.516717 7.707609 2.867417 4.831874 6.624784 26 C 4.029906 4.367322 4.424534 11.343386 4.657593 27 C 4.405104 4.470039 5.182394 11.512816 4.780388 28 C 5.492086 5.049190 6.531706 12.827136 5.631161 29 C 6.183696 5.512569 7.205238 13.915919 6.307439 30 C 5.923180 5.425256 6.685441 13.785934 6.214361 31 C 4.914944 4.873023 5.359981 12.565626 5.439390 32 H 2.099875 2.149909 6.339080 9.630586 1.081780 33 H 3.230547 2.148194 6.152337 12.270766 3.145010 34 H 3.233823 5.008845 1.918665 8.161365 4.367770 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880997 8.917271 3.349076 7.712241 8.181609 37 H 6.897157 9.108576 4.071664 5.633649 8.099605 38 H 8.084154 10.316576 5.833853 3.489413 9.120584 39 H 6.609888 8.654975 4.888187 3.492786 7.460739 40 H 5.103518 7.185870 2.519627 5.646646 6.187527 41 H 4.193193 4.530806 4.925960 10.705736 4.579127 42 H 7.131745 6.238970 8.278720 14.917990 7.133559 43 H 6.719493 6.099576 7.445999 14.697893 6.984756 44 H 3.257114 3.959034 4.083494 10.970527 4.115810 45 H 2.513536 4.184655 2.758888 9.213841 3.743958 46 H 5.629794 6.947298 2.986554 9.629679 6.653495 47 H 6.630696 7.912299 3.468102 10.536596 7.734313 48 H 6.079513 6.931705 4.176625 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880320 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670028 18 C 6.663249 4.379511 4.266000 3.667915 4.343604 19 C 10.363286 8.961944 8.923799 8.915194 9.256440 20 C 7.376893 5.359675 5.278813 4.930375 5.474305 21 C 8.370715 6.405218 6.525330 6.142852 6.763747 22 C 9.248880 7.484372 7.591476 7.340464 7.878835 23 C 9.245329 7.672711 7.624173 7.538420 7.927534 24 C 8.354871 6.826162 6.591802 6.594008 6.867150 25 C 7.378073 5.627199 5.336129 5.232289 5.557642 26 C 3.298287 2.514117 1.523572 2.534598 2.995492 27 C 3.712762 3.581058 2.532266 3.619931 3.662260 28 C 4.377264 4.721315 3.806759 4.767249 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360859 4.392170 3.848246 4.420255 4.636862 31 C 3.670338 3.108359 2.562048 3.123347 3.615403 32 H 3.129562 4.454551 5.212138 6.624356 7.623706 33 H 1.081186 2.857921 3.577795 4.862020 5.900529 34 H 4.372492 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124337 5.740308 5.872065 4.948582 5.669584 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089336 8.347519 8.554447 8.272134 8.857642 39 H 8.600631 7.281845 6.932490 7.069983 7.209770 40 H 6.823201 5.136262 4.616790 4.606912 4.785975 41 H 3.998283 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172839 6.060033 43 H 5.011316 5.073069 4.697480 5.095205 5.350198 44 H 2.725011 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058078 4.217811 2.780722 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288323 6.759535 27 C 4.869351 7.232395 6.549338 10.522920 7.366381 28 C 6.123721 8.524807 7.901937 11.858103 8.746118 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526732 6.850620 6.606917 11.485192 7.761881 32 H 6.755063 7.924997 7.037814 8.875334 7.129687 33 H 5.723045 7.621151 7.213004 11.279480 8.074444 34 H 2.433736 4.182067 3.166856 7.099150 3.777695 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646854 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270821 9.758837 6.901162 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513481 8.772833 8.661210 13.620062 9.866842 44 H 3.380939 5.136978 5.004844 9.877476 6.125021 45 H 2.551097 3.918046 3.530343 8.123072 4.475486 46 H 2.764024 4.794096 4.184389 8.566091 5.079598 47 H 2.689797 4.480955 4.392636 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028006 7.919015 6.708079 27 C 8.699063 9.606958 9.361170 8.138787 7.053646 28 C 10.081867 10.990139 10.720330 9.476312 8.415472 29 C 10.842400 11.850330 11.706962 10.517740 9.375590 30 C 10.324182 11.431937 11.451325 10.356732 9.125759 31 C 8.970231 10.101687 10.182171 9.139728 7.877111 32 H 7.909148 8.356763 8.081549 7.312773 6.805699 33 H 9.096045 10.058653 10.111660 9.203639 8.147069 34 H 5.108787 6.001954 5.846324 4.728038 3.535709 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928616 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667685 7.393287 6.409453 42 H 11.919853 12.916814 12.744680 11.534959 10.414688 43 H 11.054071 12.214038 12.316562 11.267977 10.004392 44 H 7.091750 8.249159 8.559218 7.780418 6.544214 45 H 5.418953 6.519000 6.815084 6.093766 4.902956 46 H 6.434931 7.421303 7.300128 6.144270 4.914786 47 H 6.773296 7.928658 8.083766 7.120460 5.809588 48 H 7.826724 8.928721 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615732 6.440119 7.206133 7.217657 33 H 3.136282 3.644303 4.053001 4.054678 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294989 8.308512 9.595731 10.023719 9.207847 37 H 8.336888 9.143952 10.513539 11.160260 10.517636 38 H 10.053584 10.631707 12.017014 12.847752 12.383269 39 H 8.141683 8.176629 9.460159 10.594233 10.575123 40 H 5.886797 6.115955 7.455495 8.464834 8.307020 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321231 3.652123 4.734628 5.440584 5.223459 47 H 4.004871 4.723967 5.637175 5.958867 5.405158 48 H 2.663114 3.187378 3.925209 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999037 4.948890 0.000000 35 H 2.827372 7.117696 4.776942 3.481403 0.000000 36 H 7.848136 8.728330 8.546205 5.224231 5.204020 37 H 9.140561 8.371142 9.278351 5.638608 6.814368 38 H 11.037106 9.115496 10.903059 7.026462 8.939473 39 H 9.435257 7.361231 9.473854 5.014774 8.079274 40 H 7.117540 6.436925 7.552895 2.747225 5.623715 41 H 3.368710 5.271333 4.201176 3.168953 4.519356 42 H 3.389585 7.988496 4.821697 6.929528 6.058659 43 H 2.135534 8.008323 4.105460 6.553393 4.570350 44 H 2.801736 5.152646 2.686778 3.638923 2.562763 45 H 4.102393 4.592404 3.791101 2.551828 3.022914 46 H 4.247163 7.396644 6.232336 2.647489 3.061983 47 H 4.426496 8.581570 6.823102 3.881604 2.514065 48 H 3.065148 7.872423 5.721175 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807344 10.091255 7.329135 5.426683 42 H 11.086757 12.243458 13.919492 11.570090 9.483834 43 H 9.718839 11.164162 13.134052 11.538742 9.227550 44 H 6.027998 7.105909 9.058786 8.293875 6.098493 45 H 4.823534 5.523756 7.339807 6.663889 4.587505 46 H 5.805576 6.870572 8.446512 6.371676 4.036136 47 H 5.371656 6.958673 8.857628 7.539994 5.153653 48 H 6.700753 8.106610 9.918253 8.081824 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978338 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396254 6.058947 4.762472 4.400699 47 H 4.892261 6.873387 5.985404 4.909549 4.820882 48 H 3.550010 5.132246 4.546222 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899390744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2029 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000137 -0.000000289 2 9 0.000000180 0.000000550 0.000000318 3 9 0.000000265 0.000000959 0.000000253 4 8 0.000000045 0.000000177 0.000000065 5 7 0.000000120 0.000000023 0.000000496 6 7 0.000000012 -0.000000081 0.000000533 7 7 0.000000159 0.000000100 0.000000855 8 7 -0.000000048 -0.000000165 -0.000000245 9 7 -0.000000368 -0.000001301 -0.000000615 10 6 0.000000086 -0.000000092 0.000000749 11 6 0.000000171 0.000000203 0.000000723 12 6 -0.000000019 0.000000085 0.000000354 13 6 0.000000045 0.000000189 0.000000097 14 6 0.000000020 0.000000295 -0.000000107 15 6 0.000000066 0.000000402 -0.000000350 16 6 -0.000000051 -0.000000016 -0.000000187 17 6 -0.000000175 -0.000000443 -0.000000301 18 6 -0.000000142 -0.000000355 -0.000000421 19 6 -0.000000529 -0.000001034 -0.000000734 20 6 -0.000000191 -0.000000598 -0.000000403 21 6 -0.000000249 -0.000000874 -0.000000305 22 6 -0.000000246 -0.000001064 -0.000000505 23 6 -0.000000219 -0.000000990 -0.000000506 24 6 -0.000000210 -0.000000718 -0.000000347 25 6 -0.000000128 -0.000000532 -0.000000446 26 6 0.000000127 0.000000519 0.000000212 27 6 0.000000161 0.000000633 0.000000186 28 6 0.000000277 0.000000853 0.000000268 29 6 0.000000264 0.000000998 0.000000372 30 6 0.000000268 0.000000894 0.000000370 31 6 0.000000222 0.000000640 0.000000329 32 1 0.000000049 -0.000000207 0.000000775 33 1 0.000000185 0.000000333 0.000000757 34 1 0.000000011 0.000000026 -0.000000122 35 1 0.000000063 0.000000290 -0.000000025 36 1 -0.000000207 -0.000000560 -0.000000413 37 1 -0.000000285 -0.000000911 -0.000000390 38 1 -0.000000383 -0.000001218 -0.000000529 39 1 -0.000000245 -0.000000618 -0.000000541 40 1 -0.000000132 -0.000000311 -0.000000421 41 1 0.000000150 0.000000512 0.000000098 42 1 0.000000342 0.000001186 0.000000427 43 1 0.000000306 0.000000986 0.000000460 44 1 0.000000086 0.000000150 0.000000427 45 1 0.000000025 -0.000000134 0.000000246 46 1 0.000000026 0.000000348 -0.000000409 47 1 0.000000032 0.000000405 -0.000000483 48 1 0.000000106 0.000000605 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000457 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 0.000000035 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 21 118 DE= -1.91D-11 DEPred=-6.06D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00316 0.00347 0.00416 0.00728 Eigenvalues --- 0.00866 0.00950 0.01290 0.01524 0.01673 Eigenvalues --- 0.01806 0.01906 0.02043 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02292 0.02306 0.02403 Eigenvalues --- 0.02455 0.02505 0.03161 0.04600 0.04761 Eigenvalues --- 0.04840 0.05046 0.05455 0.05544 0.05601 Eigenvalues --- 0.05819 0.05961 0.06199 0.06694 0.07457 Eigenvalues --- 0.07501 0.08512 0.08789 0.09846 0.12755 Eigenvalues --- 0.14952 0.15342 0.15809 0.15905 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16101 0.16218 0.17055 0.18225 Eigenvalues --- 0.19226 0.19562 0.21152 0.21612 0.22123 Eigenvalues --- 0.22196 0.22895 0.23077 0.23502 0.23858 Eigenvalues --- 0.24137 0.24548 0.24818 0.24908 0.25036 Eigenvalues --- 0.25230 0.25283 0.25757 0.26337 0.26438 Eigenvalues --- 0.27348 0.28337 0.29533 0.30309 0.30849 Eigenvalues --- 0.32988 0.33510 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34773 0.34847 0.35011 0.35356 Eigenvalues --- 0.35416 0.35447 0.35463 0.35499 0.35532 Eigenvalues --- 0.35700 0.35934 0.36023 0.36567 0.36917 Eigenvalues --- 0.39664 0.40935 0.41752 0.42251 0.42456 Eigenvalues --- 0.43062 0.44040 0.45485 0.45813 0.46731 Eigenvalues --- 0.46911 0.46933 0.47161 0.47645 0.47730 Eigenvalues --- 0.48075 0.48786 0.49392 0.51506 0.52534 Eigenvalues --- 0.53116 0.54300 0.54894 0.57042 0.59730 Eigenvalues --- 0.62896 0.68149 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.91802361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19045915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 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-0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000022 0.000004 NO Predicted change in Energy=-1.155016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691587 2 9 0 -2.003625 10.810995 2.800690 3 9 0 2.378678 9.373277 -0.043544 4 8 0 1.081967 8.428591 4.470358 5 7 0 1.113429 11.198615 5.093698 6 7 0 2.112951 10.926795 5.956979 7 7 0 2.706340 12.604619 4.562059 8 7 0 -0.487936 7.381317 6.489934 9 7 0 3.762718 4.214041 11.975187 10 6 0 3.041600 11.794653 5.598164 11 6 0 1.484732 12.195779 4.270858 12 6 0 -0.111029 10.433434 5.112740 13 6 0 -0.055895 9.193768 4.179899 14 6 0 -1.351454 8.339807 4.376193 15 6 0 -1.360910 7.115043 3.454439 16 6 0 -1.473502 7.892418 5.806012 17 6 0 -2.183346 7.278048 8.048582 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979418 4.694993 11.263834 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114486 6.364914 10.059888 22 6 0 0.815811 5.791393 10.910030 23 6 0 2.015230 5.285473 10.389869 24 6 0 2.268825 5.362958 9.014392 25 6 0 1.328934 5.935816 8.172663 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180764 9.295838 1.972496 28 6 0 1.292584 9.728441 0.660361 29 6 0 0.325412 10.512470 0.051783 30 6 0 -0.793239 10.871530 0.796049 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848196 6.108826 33 1 0 0.841447 12.588982 3.495914 34 1 0 0.910508 7.991738 5.326742 35 1 0 -2.211841 8.971963 4.139198 36 1 0 -2.733398 7.070414 8.955203 37 1 0 -1.028050 6.773261 10.479551 38 1 0 0.624554 5.739794 11.976432 39 1 0 3.197539 4.971940 8.612789 40 1 0 1.520115 5.990020 7.106795 41 1 0 1.956572 8.684916 2.416843 42 1 0 0.447550 10.832050 -0.976959 43 1 0 -1.582528 11.482809 0.372538 44 1 0 -0.939800 11.085924 4.832630 45 1 0 -0.256294 10.108690 6.144612 46 1 0 -0.477089 6.499360 3.636594 47 1 0 -2.252749 6.509400 3.634599 48 1 0 -1.361432 7.422666 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790532 0.000000 5 N 5.437633 3.888979 5.596782 2.839467 0.000000 6 N 5.918185 5.188619 6.204055 3.084476 1.348401 7 N 7.623486 5.338846 5.635646 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764067 4.368708 9 N 9.343695 12.686289 13.152307 9.015061 10.156668 10 C 7.200606 5.852157 6.175062 4.054933 2.080287 11 C 6.592683 4.030838 5.232564 3.793906 1.345090 12 C 4.083426 3.011652 5.823215 2.419771 1.444009 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596430 2.953836 5.048275 16 C 1.735385 4.222687 7.158878 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978926 5.913620 18 C 2.540977 6.344315 8.776014 4.075629 5.330352 19 C 8.184338 11.569831 12.251694 7.980688 9.156942 20 C 3.980199 7.628679 9.475721 4.753258 6.040097 21 C 4.696307 8.719659 10.832611 6.077262 7.038145 22 C 6.070202 9.945201 11.629842 6.963837 7.947096 23 C 6.760150 10.211671 11.211527 6.766888 7.989237 24 C 6.292577 9.302957 9.906610 5.608473 7.124722 25 C 4.977728 7.983195 8.967951 4.470121 6.101108 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645977 3.656090 28 C 7.587220 4.076508 1.342097 4.031135 4.674183 29 C 7.832237 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794256 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682950 32 H 7.984182 6.927349 6.825347 4.780879 3.122297 33 H 6.780888 3.426223 5.023107 4.279748 2.135418 34 H 4.107566 4.777166 5.736213 0.976541 3.221730 35 H 2.841471 2.284075 6.223283 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837495 37 H 4.420316 8.730404 11.362280 6.580478 7.292263 38 H 6.767612 10.808267 12.679076 7.986238 8.798281 39 H 7.118224 9.743058 9.745481 5.795155 7.449765 40 H 4.921009 7.362138 7.956815 3.617928 5.598876 41 H 6.556371 4.511176 2.589501 2.246678 3.767642 42 H 8.865998 4.503258 2.593942 5.987684 6.118059 43 H 7.358196 2.554326 4.507151 5.763673 5.444108 44 H 4.150891 2.309998 6.141867 3.358601 2.072826 45 H 3.490245 3.837735 6.765883 2.723380 2.041690 46 H 4.206332 4.649650 5.473411 2.616821 5.170677 47 H 3.463861 4.388757 6.571198 3.937273 5.953895 48 H 4.608618 3.471176 4.877805 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165241 11.245986 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932377 0.000000 11 C 2.201813 1.320710 5.656391 11.324931 2.084822 12 C 2.429451 3.599286 3.369591 10.038922 3.468087 13 C 3.296254 4.405665 2.967811 10.007298 4.286088 14 C 4.603639 5.889724 2.476342 10.045965 5.720848 15 C 5.732353 6.921328 3.169734 10.357149 6.773212 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012182 8.027280 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230968 10.370657 6.482977 1.162281 9.083438 20 C 5.612497 7.850210 2.461056 5.390268 6.832286 21 C 6.527335 8.781634 3.730565 4.829838 7.703890 22 C 7.251734 9.502151 4.874922 3.508114 8.319206 23 C 7.175276 9.381412 5.086049 2.591316 8.147594 24 C 6.350461 8.512128 4.248104 3.509707 7.323557 25 C 5.516685 7.707570 2.867414 4.831874 6.624744 26 C 4.029917 4.367323 4.424534 11.343389 4.657603 27 C 4.405122 4.470039 5.182393 11.512818 4.780403 28 C 5.492105 5.049193 6.531705 12.827138 5.631180 29 C 6.183712 5.512576 7.205237 13.915921 6.307457 30 C 5.923191 5.425263 6.685441 13.785936 6.214375 31 C 4.914951 4.873028 5.359981 12.565629 5.439400 32 H 2.099875 2.149909 6.339073 9.630571 1.081780 33 H 3.230546 2.148194 6.152332 12.270760 3.145011 34 H 3.233826 5.008834 1.918665 8.161368 4.367767 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880997 8.917280 3.349076 7.712243 8.181610 37 H 6.897202 9.108628 4.071670 5.633648 8.099653 38 H 8.084190 10.316616 5.833857 3.489412 9.120621 39 H 6.609839 8.654911 4.888183 3.492787 7.460677 40 H 5.103458 7.185800 2.519621 5.646646 6.187459 41 H 4.193213 4.530803 4.925958 10.705738 4.579143 42 H 7.131762 6.238979 8.278719 14.917992 7.133579 43 H 6.719502 6.099585 7.446000 14.697896 6.984768 44 H 3.257111 3.959038 4.083497 10.970532 4.115810 45 H 2.513529 4.184655 2.758889 9.213846 3.743953 46 H 5.629803 6.947294 2.986555 9.629682 6.653500 47 H 6.630699 7.912297 3.468104 10.536600 7.734315 48 H 6.079521 6.931704 4.176627 11.319181 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782272 4.812769 3.912264 4.670023 18 C 6.663252 4.379517 4.266003 3.667915 4.343602 19 C 10.363281 8.961949 8.923802 8.915195 9.256443 20 C 7.376894 5.359681 5.278816 4.930376 5.474305 21 C 8.370744 6.405244 6.525345 6.142856 6.763744 22 C 9.248904 7.484394 7.591489 7.340468 7.878832 23 C 9.245326 7.672716 7.624176 7.538422 7.927536 24 C 8.354840 6.826149 6.591794 6.594007 6.867157 25 C 7.378041 5.627183 5.336119 5.232287 5.557650 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662257 28 C 4.377256 4.721315 3.806759 4.767248 4.655937 29 C 4.688086 5.080355 4.350369 5.121803 5.095514 30 C 4.360858 4.392170 3.848246 4.420255 4.636861 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577783 4.862015 5.900517 34 H 4.372480 2.655412 1.921994 2.478137 3.071392 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124350 5.740317 5.872068 4.948581 5.669578 37 H 8.617751 6.560523 6.818325 6.309487 7.041293 38 H 10.089376 8.347551 8.554465 8.272140 8.857637 39 H 8.600577 7.281819 6.932473 7.069980 7.209780 40 H 6.823139 5.136226 4.616766 4.606907 4.785989 41 H 3.998270 3.821014 2.723476 3.860206 3.814026 42 H 5.520425 6.128241 5.434207 6.172838 6.060029 43 H 5.011319 5.073068 4.697480 5.095205 5.350197 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730499 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501541 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288325 6.759538 27 C 4.869349 7.232395 6.549338 10.522922 7.366382 28 C 6.123719 8.524806 7.901937 11.858104 8.746119 29 C 6.573577 8.983548 8.547985 12.907241 9.543144 30 C 5.868355 8.212474 7.959489 12.726235 9.090408 31 C 4.526732 6.850623 6.606919 11.485194 7.761883 32 H 6.755058 7.924994 7.037808 8.875320 7.129679 33 H 5.723046 7.621166 7.213009 11.279475 8.074447 34 H 2.433735 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758839 6.901162 42 H 7.638100 10.050519 9.624704 13.925187 10.613750 43 H 6.513482 8.772836 8.661212 13.620064 9.866844 44 H 3.380944 5.136990 5.004852 9.877482 6.125029 45 H 2.551098 3.918056 3.530350 8.123077 4.475493 46 H 2.764023 4.794090 4.184387 8.566094 5.079598 47 H 2.689796 4.480947 4.392633 9.427241 5.577713 48 H 3.434259 5.704082 5.399929 10.234575 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074309 9.028008 7.919007 6.708069 27 C 8.699075 9.606969 9.361171 8.138778 7.053635 28 C 10.081878 10.990149 10.720331 9.476302 8.415462 29 C 10.842412 11.850341 11.706964 10.517731 9.375580 30 C 10.324195 11.431948 11.451327 10.356725 9.125750 31 C 8.970245 10.101698 10.182173 9.139721 7.877102 32 H 7.909169 8.356781 8.081537 7.312730 6.805656 33 H 9.096076 10.058678 10.111658 9.203609 8.147039 34 H 5.108801 6.001966 5.846327 4.728030 3.535698 35 H 6.800748 8.070122 8.398168 7.541140 6.166369 36 H 2.928611 4.249015 5.271978 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044780 8.667687 7.393277 6.409442 42 H 11.919865 12.916824 12.744682 11.534951 10.414678 43 H 11.054084 12.214049 12.316565 11.267970 10.004384 44 H 7.091777 8.249183 8.559225 7.780407 6.544202 45 H 5.418981 6.519024 6.815089 6.093753 4.902939 46 H 6.434925 7.421299 7.300130 6.144278 4.914796 47 H 6.773285 7.928650 8.083769 7.120472 5.809602 48 H 7.826722 8.928719 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615754 6.440146 7.206157 7.217674 33 H 3.136263 3.644275 4.052972 4.054656 3.593203 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995554 5.051512 4.098467 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336911 9.143973 10.513559 11.160282 10.517659 38 H 10.053601 10.631724 12.017030 12.847769 12.383287 39 H 8.141667 8.176611 9.460141 10.594216 10.575107 40 H 5.886775 6.115932 7.455473 8.464813 8.307000 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922817 4.978565 4.044927 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999036 4.948874 0.000000 35 H 2.827374 7.117698 4.776946 3.481403 0.000000 36 H 7.848138 8.728328 8.546224 5.224233 5.204018 37 H 9.140584 8.371187 9.278406 5.638629 6.814376 38 H 11.037124 9.115531 10.903100 7.026478 8.939479 39 H 9.435241 7.361162 9.473802 5.014758 8.079270 40 H 7.117520 6.436853 7.552837 2.747196 5.623710 41 H 3.368710 5.271357 4.201147 3.168952 4.519356 42 H 3.389585 7.988523 4.821676 6.929527 6.058659 43 H 2.135534 8.008339 4.105454 6.553392 4.570352 44 H 2.801735 5.152644 2.686789 3.638925 2.562765 45 H 4.102391 4.592398 3.791106 2.551827 3.022912 46 H 4.247163 7.396652 6.232321 2.647492 3.061983 47 H 4.426495 8.581574 6.823093 3.881606 2.514063 48 H 3.065147 7.872433 5.721160 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306545 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807364 10.091271 7.329116 5.426657 42 H 11.086756 12.243479 13.919509 11.570073 9.483814 43 H 9.718841 11.164184 13.134070 11.538727 9.227532 44 H 6.028010 7.105952 9.058819 8.293852 6.098462 45 H 4.823544 5.523802 7.339841 6.663863 4.587468 46 H 5.805569 6.870563 8.446505 6.371689 4.036155 47 H 5.371647 6.958655 8.857615 7.540013 5.153679 48 H 6.700747 8.106605 9.918250 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978338 4.523610 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058947 4.762475 4.400700 47 H 4.892258 6.873382 5.985402 4.909551 4.820880 48 H 3.550007 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898598055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3544 3401. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000000216 -0.000000043 2 9 0.000000146 0.000000556 0.000000300 3 9 0.000000239 0.000000995 0.000000252 4 8 0.000000054 0.000000155 -0.000000234 5 7 -0.000000155 -0.000000079 0.000000588 6 7 0.000000133 -0.000000053 0.000000724 7 7 0.000000079 0.000000104 0.000000913 8 7 -0.000000074 -0.000000100 -0.000000418 9 7 -0.000000466 -0.000001241 -0.000000697 10 6 0.000000042 -0.000000210 0.000000504 11 6 0.000000214 0.000000270 0.000000782 12 6 0.000000351 0.000000026 0.000000244 13 6 0.000000176 0.000000430 0.000000173 14 6 0.000000132 0.000000047 -0.000000114 15 6 -0.000000006 0.000000437 -0.000000284 16 6 -0.000000052 -0.000000089 -0.000000197 17 6 -0.000000189 -0.000000305 -0.000000511 18 6 -0.000000230 -0.000000515 -0.000000019 19 6 -0.000000188 -0.000001241 -0.000000488 20 6 -0.000000199 -0.000000545 -0.000000409 21 6 -0.000000294 -0.000000807 -0.000000552 22 6 -0.000000276 -0.000001010 -0.000000530 23 6 -0.000000379 -0.000000922 -0.000000405 24 6 -0.000000340 -0.000000651 -0.000000643 25 6 -0.000000169 -0.000000539 -0.000000431 26 6 0.000000242 0.000000489 0.000000121 27 6 0.000000215 0.000000574 0.000000179 28 6 0.000000172 0.000000886 0.000000193 29 6 0.000000378 0.000000993 0.000000373 30 6 0.000000265 0.000000864 0.000000450 31 6 0.000000098 0.000000701 0.000000141 32 1 0.000000022 -0.000000209 0.000000776 33 1 0.000000157 0.000000403 0.000000756 34 1 -0.000000068 -0.000000072 0.000000173 35 1 0.000000110 0.000000369 -0.000000042 36 1 -0.000000155 -0.000000604 -0.000000382 37 1 -0.000000260 -0.000000874 -0.000000381 38 1 -0.000000352 -0.000001206 -0.000000480 39 1 -0.000000205 -0.000000674 -0.000000506 40 1 -0.000000139 -0.000000351 -0.000000421 41 1 0.000000108 0.000000550 0.000000137 42 1 0.000000356 0.000001180 0.000000443 43 1 0.000000285 0.000000990 0.000000458 44 1 0.000000103 0.000000150 0.000000391 45 1 -0.000000041 -0.000000038 0.000000331 46 1 0.000000062 0.000000392 -0.000000409 47 1 0.000000040 0.000000384 -0.000000506 48 1 0.000000121 0.000000606 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001241 RMS 0.000000463 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 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 21 119 DE= 3.77D-11 DEPred=-1.16D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00221 0.00315 0.00349 0.00419 0.00731 Eigenvalues --- 0.00865 0.00956 0.01305 0.01529 0.01674 Eigenvalues --- 0.01806 0.01906 0.02043 0.02077 0.02079 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02221 0.02236 0.02242 Eigenvalues --- 0.02263 0.02273 0.02294 0.02305 0.02408 Eigenvalues --- 0.02459 0.02505 0.03166 0.04606 0.04748 Eigenvalues --- 0.04859 0.05052 0.05465 0.05554 0.05603 Eigenvalues --- 0.05839 0.05974 0.06261 0.06695 0.07472 Eigenvalues --- 0.07503 0.08512 0.08818 0.09856 0.12757 Eigenvalues --- 0.14954 0.15342 0.15862 0.15906 0.15962 Eigenvalues --- 0.15991 0.16001 0.16004 0.16012 0.16017 Eigenvalues --- 0.16027 0.16105 0.16218 0.17054 0.18331 Eigenvalues --- 0.19277 0.19567 0.21096 0.21698 0.22122 Eigenvalues --- 0.22261 0.22892 0.23072 0.23512 0.23855 Eigenvalues --- 0.24134 0.24573 0.24824 0.24907 0.25035 Eigenvalues --- 0.25226 0.25285 0.25759 0.26327 0.26454 Eigenvalues --- 0.27335 0.28342 0.29529 0.30309 0.30852 Eigenvalues --- 0.33005 0.33589 0.34455 0.34498 0.34548 Eigenvalues --- 0.34694 0.34774 0.34848 0.35009 0.35356 Eigenvalues --- 0.35417 0.35450 0.35463 0.35499 0.35532 Eigenvalues --- 0.35700 0.35933 0.36023 0.36572 0.37008 Eigenvalues --- 0.39675 0.40918 0.41764 0.42325 0.42486 Eigenvalues --- 0.43064 0.44150 0.45489 0.45825 0.46751 Eigenvalues --- 0.46930 0.46935 0.47327 0.47643 0.47735 Eigenvalues --- 0.48076 0.48839 0.49379 0.51595 0.52562 Eigenvalues --- 0.53095 0.54306 0.54882 0.57033 0.59722 Eigenvalues --- 0.62919 0.68188 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.70339050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20716668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.295068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691586 2 9 0 -2.003627 10.810988 2.800687 3 9 0 2.378689 9.373291 -0.043536 4 8 0 1.081968 8.428587 4.470359 5 7 0 1.113423 11.198614 5.093702 6 7 0 2.112954 10.926788 5.956971 7 7 0 2.706325 12.604629 4.562065 8 7 0 -0.487938 7.381310 6.489931 9 7 0 3.762718 4.214041 11.975185 10 6 0 3.041597 11.794652 5.598157 11 6 0 1.484715 12.195790 4.270871 12 6 0 -0.111032 10.433429 5.112742 13 6 0 -0.055894 9.193765 4.179899 14 6 0 -1.351453 8.339802 4.376191 15 6 0 -1.360905 7.115039 3.454435 16 6 0 -1.473503 7.892413 5.806009 17 6 0 -2.183346 7.278050 8.048581 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979417 4.694992 11.263832 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114473 6.364942 10.059890 22 6 0 0.815824 5.791421 10.910032 23 6 0 2.015229 5.285473 10.389868 24 6 0 2.268811 5.362930 9.014386 25 6 0 1.328920 5.935788 8.172657 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972500 28 6 0 1.292592 9.728449 0.660366 29 6 0 0.325419 10.512476 0.051787 30 6 0 -0.793236 10.871530 0.796051 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993760 11.848192 6.108811 33 1 0 0.841421 12.589001 3.495938 34 1 0 0.910507 7.991734 5.326743 35 1 0 -2.211840 8.971957 4.139194 36 1 0 -2.733396 7.070417 8.955204 37 1 0 -1.028025 6.773312 10.479555 38 1 0 0.624578 5.739845 11.976437 39 1 0 3.197514 4.971889 8.612781 40 1 0 1.520090 5.989970 7.106786 41 1 0 1.956579 8.684923 2.416848 42 1 0 0.447559 10.832059 -0.976954 43 1 0 -1.582526 11.482808 0.372538 44 1 0 -0.939805 11.085916 4.832632 45 1 0 -0.256298 10.108684 6.144614 46 1 0 -0.477082 6.499358 3.636591 47 1 0 -2.252742 6.509392 3.634593 48 1 0 -1.361426 7.422663 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709636 5.418604 0.000000 4 O 4.637520 4.240817 4.790533 0.000000 5 N 5.437627 3.888981 5.596778 2.839471 0.000000 6 N 5.918184 5.188619 6.204036 3.084470 1.348401 7 N 7.623479 5.338843 5.635642 4.481771 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368709 9 N 9.343694 12.686286 13.152303 9.015057 10.156665 10 C 7.200604 5.852155 6.175042 4.054931 2.080287 11 C 6.592674 4.030836 5.232571 3.793918 1.345090 12 C 4.083420 3.011655 5.823213 2.419771 1.444008 13 C 4.031018 2.882932 4.878200 1.401640 2.494345 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713129 3.807955 5.596434 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328850 9.522845 4.978924 5.913613 18 C 2.540977 6.344313 8.776015 4.075627 5.330348 19 C 8.184337 11.569829 12.251691 7.980684 9.156939 20 C 3.980199 7.628677 9.475720 4.753255 6.040093 21 C 4.696307 8.719648 10.832601 6.077250 7.038120 22 C 6.070203 9.945191 11.629833 6.963826 7.947075 23 C 6.760149 10.211668 11.211524 6.766885 7.989234 24 C 6.292575 9.302962 9.906615 5.608479 7.124738 25 C 4.977726 7.983201 8.967958 4.470128 6.101126 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645977 3.656088 28 C 7.587222 4.076508 1.342097 4.031135 4.674180 29 C 7.832239 3.615248 2.350053 4.943555 5.149043 30 C 6.917967 2.342494 3.607040 4.794257 4.712976 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984182 6.927346 6.825318 4.780874 3.122297 33 H 6.780876 3.426222 5.023132 4.279766 2.135418 34 H 4.107566 4.777167 5.736215 0.976541 3.221733 35 H 2.841473 2.284073 6.223284 3.354712 4.114178 36 H 2.448495 7.238958 10.602546 6.042802 6.837486 37 H 4.420317 8.730386 11.362264 6.580459 7.292222 38 H 6.767612 10.808253 12.679061 7.986223 8.798248 39 H 7.118222 9.743068 9.745494 5.795167 7.449796 40 H 4.921007 7.362152 7.956832 3.617949 5.598916 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.866000 4.503258 2.593942 5.987685 6.118056 43 H 7.358195 2.554325 4.507151 5.763673 5.444107 44 H 4.150883 2.310001 6.141865 3.358601 2.072824 45 H 3.490238 3.837738 6.765883 2.723383 2.041690 46 H 4.206339 4.649648 5.473414 2.616816 5.170676 47 H 3.463871 4.388757 6.571203 3.937271 5.953896 48 H 4.608624 3.471174 4.877810 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165239 11.245990 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932380 0.000000 11 C 2.201813 1.320710 5.656394 11.324931 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468086 13 C 3.296248 4.405667 2.967811 10.007294 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732348 6.921330 3.169733 10.357146 6.773208 16 C 4.700308 6.420541 1.303961 8.888597 5.971332 17 C 6.012180 8.027273 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230966 10.370661 6.482977 1.162281 9.083441 20 C 5.612495 7.850210 2.461056 5.390268 6.832287 21 C 6.527313 8.781610 3.730562 4.829838 7.703868 22 C 7.251714 9.502131 4.874919 3.508114 8.319187 23 C 7.175274 9.381414 5.086048 2.591316 8.147596 24 C 6.350480 8.512155 4.248105 3.509706 7.323583 25 C 5.516707 7.707598 2.867416 4.831874 6.624772 26 C 4.029908 4.367322 4.424533 11.343385 4.657594 27 C 4.405106 4.470037 5.182394 11.512814 4.780389 28 C 5.492089 5.049189 6.531705 12.827134 5.631163 29 C 6.183699 5.512570 7.205238 13.915917 6.307442 30 C 5.923183 5.425258 6.685441 13.785933 6.214364 31 C 4.914946 4.873025 5.359981 12.565625 5.439393 32 H 2.099875 2.149909 6.339077 9.630576 1.081780 33 H 3.230547 2.148194 6.152335 12.270761 3.145010 34 H 3.233823 5.008842 1.918664 8.161364 4.367768 35 H 5.082275 6.128905 3.320838 10.942389 6.139608 36 H 6.880996 8.917271 3.349076 7.712242 8.181607 37 H 6.897164 9.108584 4.071665 5.633649 8.099612 38 H 8.084158 10.316581 5.833854 3.489413 9.120588 39 H 6.609873 8.654957 4.888186 3.492786 7.460721 40 H 5.103502 7.185852 2.519626 5.646646 6.187509 41 H 4.193195 4.530802 4.925959 10.705734 4.579127 42 H 7.131748 6.238971 8.278719 14.917988 7.133562 43 H 6.719496 6.099579 7.445999 14.697892 6.984759 44 H 3.257114 3.959035 4.083495 10.970527 4.115810 45 H 2.513535 4.184655 2.758889 9.213841 3.743958 46 H 5.629794 6.947295 2.986554 9.629680 6.653493 47 H 6.630696 7.912298 3.468102 10.536597 7.734312 48 H 6.079514 6.931705 4.176625 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266001 3.667915 4.343604 19 C 10.363281 8.961943 8.923798 8.915193 9.256441 20 C 7.376891 5.359675 5.278813 4.930375 5.474305 21 C 8.370718 6.405222 6.525333 6.142852 6.763747 22 C 9.248882 7.484375 7.591477 7.340465 7.878835 23 C 9.245325 7.672710 7.624172 7.538420 7.927535 24 C 8.354861 6.826158 6.591799 6.594007 6.867151 25 C 7.378064 5.627194 5.336126 5.232288 5.557644 26 C 3.298287 2.514117 1.523572 2.534598 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767249 4.655941 29 C 4.688089 5.080355 4.350369 5.121805 5.095516 30 C 4.360860 4.392171 3.848246 4.420256 4.636862 31 C 3.670339 3.108360 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372489 2.655412 1.921994 2.478137 3.071391 35 H 4.906624 2.738082 2.167708 1.093643 2.154328 36 H 8.124338 5.740309 5.872066 4.948582 5.669583 37 H 8.617707 6.560488 6.818306 6.309481 7.041299 38 H 10.089341 8.347524 8.554450 8.272135 8.857641 39 H 8.600617 7.281838 6.932485 7.069981 7.209771 40 H 6.823186 5.136253 4.616784 4.606910 4.785977 41 H 3.998279 3.821011 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011318 5.073069 4.697481 5.095206 5.350198 44 H 2.725012 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058076 4.217811 2.780721 2.167663 1.092422 47 H 6.834365 4.708494 3.511319 2.170873 1.092995 48 H 5.861865 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288322 6.759535 27 C 4.869351 7.232395 6.549338 10.522918 7.366380 28 C 6.123721 8.524807 7.901937 11.858101 8.746118 29 C 6.573578 8.983548 8.547985 12.907237 9.543143 30 C 5.868355 8.212473 7.959488 12.726232 9.090406 31 C 4.526732 6.850621 6.606918 11.485191 7.761881 32 H 6.755061 7.924995 7.037811 8.875325 7.129682 33 H 5.723045 7.621154 7.213004 11.279476 8.074443 34 H 2.433735 4.182066 3.166855 7.099149 3.777695 35 H 2.118686 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758835 6.901161 42 H 7.638102 10.050519 9.624704 13.925183 10.613748 43 H 6.513481 8.772834 8.661211 13.620061 9.866842 44 H 3.380941 5.136981 5.004846 9.877476 6.125022 45 H 2.551098 3.918047 3.530344 8.123072 4.475487 46 H 2.764025 4.794096 4.184390 8.566091 5.079599 47 H 2.689797 4.480954 4.392635 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028005 7.919012 6.708076 27 C 8.699064 9.606958 9.361168 8.138784 7.053642 28 C 10.081868 10.990139 10.720328 9.476308 8.415469 29 C 10.842402 11.850331 11.706961 10.517736 9.375586 30 C 10.324184 11.431938 11.451325 10.356729 9.125756 31 C 8.970234 10.101688 10.182170 9.139726 7.877109 32 H 7.909149 8.356763 8.081541 7.312759 6.805686 33 H 9.096049 10.058655 10.111657 9.203630 8.147061 34 H 5.108789 6.001955 5.846323 4.728034 3.535705 35 H 6.800745 8.070119 8.398167 7.541141 6.166371 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251525 9.044769 8.667683 7.393283 6.409449 42 H 11.919855 12.916814 12.744679 11.534956 10.414684 43 H 11.054073 12.214039 12.316562 11.267974 10.004389 44 H 7.091756 8.249164 8.559219 7.780414 6.544211 45 H 5.418958 6.519004 6.815084 6.093763 4.902952 46 H 6.434930 7.421302 7.300128 6.144271 4.914788 47 H 6.773294 7.928657 8.083767 7.120462 5.809591 48 H 7.826724 8.928720 8.928242 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629543 5.615734 6.440122 7.206137 7.217660 33 H 3.136280 3.644298 4.052996 4.054675 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294990 8.308512 9.595731 10.023720 9.207848 37 H 8.336892 9.143956 10.513542 11.160264 10.517641 38 H 10.053586 10.631709 12.017016 12.847754 12.383272 39 H 8.141678 8.176623 9.460153 10.594227 10.575118 40 H 5.886791 6.115949 7.455489 8.464828 8.307015 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978565 4.044927 45 H 3.459632 4.486916 5.711446 6.133840 5.429307 46 H 3.321230 3.652122 4.734626 5.440583 5.223458 47 H 4.004871 4.723967 5.637175 5.958867 5.405158 48 H 2.663114 3.187378 3.925209 4.234870 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999035 4.948887 0.000000 35 H 2.827373 7.117696 4.776944 3.481403 0.000000 36 H 7.848137 8.728328 8.546208 5.224231 5.204020 37 H 9.140566 8.371149 9.278360 5.638611 6.814370 38 H 11.037109 9.115499 10.903065 7.026464 8.939474 39 H 9.435252 7.361210 9.473840 5.014769 8.079273 40 H 7.117535 6.436906 7.552882 2.747218 5.623714 41 H 3.368710 5.271334 4.201170 3.168953 4.519356 42 H 3.389585 7.988500 4.821694 6.929528 6.058659 43 H 2.135534 8.008327 4.105461 6.553393 4.570351 44 H 2.801736 5.152646 2.686779 3.638923 2.562763 45 H 4.102393 4.592403 3.791101 2.551828 3.022913 46 H 4.247162 7.396642 6.232333 2.647490 3.061983 47 H 4.426496 8.581569 6.823102 3.881604 2.514065 48 H 3.065147 7.872424 5.721173 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807347 10.091256 7.329128 5.426676 42 H 11.086757 12.243462 13.919494 11.570085 9.483828 43 H 9.718840 11.164167 13.134055 11.538737 9.227546 44 H 6.028001 7.105918 9.058792 8.293869 6.098485 45 H 4.823535 5.523765 7.339813 6.663883 4.587497 46 H 5.805575 6.870571 8.446511 6.371678 4.036140 47 H 5.371655 6.958670 8.857626 7.539997 5.153657 48 H 6.700752 8.106609 9.918253 8.081825 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978337 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491013 6.396253 6.058946 4.762472 4.400699 47 H 4.892261 6.873386 5.985404 4.909550 4.820881 48 H 3.550011 5.132246 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900231908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2296 2140. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000089 -0.000000389 2 9 0.000000194 0.000000546 0.000000319 3 9 0.000000286 0.000000951 0.000000238 4 8 -0.000000024 0.000000144 0.000000205 5 7 0.000000326 -0.000000015 0.000000611 6 7 -0.000000105 -0.000000057 0.000000377 7 7 0.000000260 0.000000169 0.000000811 8 7 -0.000000216 -0.000000131 -0.000000216 9 7 -0.000000417 -0.000001277 -0.000000659 10 6 0.000000036 -0.000000154 0.000000855 11 6 -0.000000018 0.000000163 0.000000697 12 6 -0.000000035 0.000000160 0.000000399 13 6 0.000000035 0.000000101 0.000000057 14 6 -0.000000022 0.000000351 -0.000000060 15 6 0.000000072 0.000000409 -0.000000364 16 6 0.000000141 -0.000000072 -0.000000111 17 6 -0.000000176 -0.000000483 -0.000000208 18 6 0.000000038 -0.000000323 -0.000000641 19 6 -0.000000287 -0.000001172 -0.000000512 20 6 -0.000000200 -0.000000616 -0.000000380 21 6 -0.000000258 -0.000000861 -0.000000324 22 6 -0.000000410 -0.000000993 -0.000000443 23 6 -0.000000282 -0.000000950 -0.000000617 24 6 -0.000000190 -0.000000705 -0.000000498 25 6 -0.000000180 -0.000000508 -0.000000473 26 6 0.000000112 0.000000548 0.000000186 27 6 0.000000095 0.000000653 0.000000237 28 6 0.000000325 0.000000824 0.000000289 29 6 0.000000236 0.000001020 0.000000344 30 6 0.000000223 0.000000907 0.000000405 31 6 0.000000308 0.000000575 0.000000375 32 1 0.000000076 -0.000000198 0.000000780 33 1 0.000000201 0.000000341 0.000000753 34 1 0.000000053 0.000000086 -0.000000253 35 1 0.000000072 0.000000270 -0.000000030 36 1 -0.000000249 -0.000000569 -0.000000367 37 1 -0.000000281 -0.000000914 -0.000000386 38 1 -0.000000370 -0.000001227 -0.000000491 39 1 -0.000000219 -0.000000637 -0.000000534 40 1 -0.000000132 -0.000000317 -0.000000386 41 1 0.000000150 0.000000515 0.000000081 42 1 0.000000346 0.000001191 0.000000406 43 1 0.000000306 0.000000989 0.000000452 44 1 0.000000099 0.000000136 0.000000437 45 1 0.000000027 -0.000000123 0.000000199 46 1 0.000000011 0.000000346 -0.000000414 47 1 0.000000040 0.000000406 -0.000000487 48 1 0.000000104 0.000000590 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000461 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 0.000000044 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 21 120 DE= -4.41D-11 DEPred=-9.30D-12 R= 4.75D+00 Trust test= 4.75D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.17898757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.660582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691586 2 9 0 -2.003625 10.810995 2.800690 3 9 0 2.378677 9.373277 -0.043544 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113430 11.198613 5.093699 6 7 0 2.112952 10.926792 5.956980 7 7 0 2.706343 12.604616 4.562061 8 7 0 -0.487936 7.381317 6.489934 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041602 11.794649 5.598166 11 6 0 1.484734 12.195778 4.270860 12 6 0 -0.111029 10.433434 5.112740 13 6 0 -0.055895 9.193768 4.179898 14 6 0 -1.351455 8.339808 4.376193 15 6 0 -1.360912 7.115044 3.454439 16 6 0 -1.473502 7.892418 5.806012 17 6 0 -2.183347 7.278046 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123864 6.440388 8.680173 21 6 0 -0.114487 6.364913 10.059888 22 6 0 0.815810 5.791392 10.910030 23 6 0 2.015231 5.285476 10.389869 24 6 0 2.268827 5.362962 9.014392 25 6 0 1.328935 5.935819 8.172663 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295838 1.972496 28 6 0 1.292583 9.728441 0.660361 29 6 0 0.325412 10.512470 0.051783 30 6 0 -0.793240 10.871530 0.796049 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993761 11.848191 6.108828 33 1 0 0.841449 12.588982 3.495916 34 1 0 0.910507 7.991738 5.326742 35 1 0 -2.211842 8.971964 4.139199 36 1 0 -2.733399 7.070411 8.955202 37 1 0 -1.028052 6.773257 10.479550 38 1 0 0.624553 5.739792 11.976431 39 1 0 3.197542 4.971946 8.612790 40 1 0 1.520117 5.990025 7.106796 41 1 0 1.956572 8.684916 2.416842 42 1 0 0.447550 10.832050 -0.976959 43 1 0 -1.582529 11.482810 0.372538 44 1 0 -0.939799 11.085924 4.832630 45 1 0 -0.256295 10.108690 6.144612 46 1 0 -0.477091 6.499360 3.636593 47 1 0 -2.252751 6.509400 3.634598 48 1 0 -1.361434 7.422667 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437635 3.888980 5.596782 2.839467 0.000000 6 N 5.918185 5.188620 6.204056 3.084475 1.348400 7 N 7.623487 5.338848 5.635647 4.481763 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368706 9 N 9.343695 12.686288 13.152307 9.015061 10.156664 10 C 7.200607 5.852158 6.175063 4.054932 2.080287 11 C 6.592685 4.030839 5.232564 3.793906 1.345090 12 C 4.083428 3.011652 5.823215 2.419771 1.444009 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713121 3.807955 5.596430 2.953836 5.048275 16 C 1.735385 4.222687 7.158878 2.932895 4.257996 17 C 1.713459 6.328854 9.522843 4.978926 5.913621 18 C 2.540977 6.344315 8.776014 4.075628 5.330351 19 C 8.184338 11.569831 12.251694 7.980688 9.156939 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719659 10.832611 6.077262 7.038144 22 C 6.070202 9.945201 11.629843 6.963837 7.947095 23 C 6.760150 10.211670 11.211527 6.766888 7.989234 24 C 6.292577 9.302957 9.906609 5.608472 7.124717 25 C 4.977728 7.983195 8.967951 4.470119 6.101103 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645977 3.656091 28 C 7.587221 4.076508 1.342097 4.031135 4.674183 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927350 6.825348 4.780878 3.122297 33 H 6.780891 3.426226 5.023107 4.279748 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223283 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042805 6.837496 37 H 4.420316 8.730404 11.362280 6.580478 7.292263 38 H 6.767611 10.808267 12.679076 7.986238 8.798280 39 H 7.118224 9.743056 9.745480 5.795153 7.449759 40 H 4.921010 7.362137 7.956814 3.617926 5.598870 41 H 6.556371 4.511176 2.589501 2.246678 3.767642 42 H 8.865999 4.503258 2.593942 5.987684 6.118060 43 H 7.358196 2.554325 4.507151 5.763673 5.444109 44 H 4.150895 2.309998 6.141866 3.358601 2.072826 45 H 3.490247 3.837735 6.765884 2.723381 2.041690 46 H 4.206331 4.649649 5.473410 2.616821 5.170676 47 H 3.463860 4.388757 6.571198 3.937273 5.953895 48 H 4.608617 3.471175 4.877805 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165236 11.245980 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468086 13 C 3.296253 4.405665 2.967811 10.007298 4.286088 14 C 4.603638 5.889725 2.476341 10.045966 5.720847 15 C 5.732352 6.921328 3.169735 10.357151 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012182 8.027280 2.305312 7.756420 7.328324 18 C 5.224954 7.352867 1.377458 6.859068 6.529215 19 C 8.230964 10.370652 6.482978 1.162281 9.083432 20 C 5.612494 7.850207 2.461056 5.390269 6.832282 21 C 6.527334 8.781632 3.730565 4.829838 7.703888 22 C 7.251732 9.502149 4.874922 3.508114 8.319203 23 C 7.175271 9.381407 5.086049 2.591316 8.147589 24 C 6.350454 8.512121 4.248104 3.509707 7.323549 25 C 5.516679 7.707564 2.867414 4.831875 6.624738 26 C 4.029918 4.367324 4.424533 11.343388 4.657604 27 C 4.405122 4.470040 5.182393 11.512818 4.780404 28 C 5.492105 5.049195 6.531704 12.827138 5.631181 29 C 6.183713 5.512578 7.205237 13.915921 6.307459 30 C 5.923192 5.425266 6.685441 13.785936 6.214377 31 C 4.914952 4.873030 5.359981 12.565628 5.439401 32 H 2.099875 2.149909 6.339070 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233824 5.008833 1.918664 8.161368 4.367765 35 H 5.082275 6.128908 3.320838 10.942391 6.139610 36 H 6.880998 8.917281 3.349076 7.712243 8.181610 37 H 6.897202 9.108629 4.071670 5.633648 8.099652 38 H 8.084188 10.316614 5.833857 3.489412 9.120619 39 H 6.609831 8.654902 4.888184 3.492787 7.460667 40 H 5.103450 7.185793 2.519621 5.646647 6.187451 41 H 4.193213 4.530803 4.925958 10.705738 4.579143 42 H 7.131763 6.238981 8.278719 14.917992 7.133580 43 H 6.719503 6.099588 7.446000 14.697895 6.984770 44 H 3.257111 3.959038 4.083497 10.970531 4.115810 45 H 2.513529 4.184655 2.758888 9.213845 3.743953 46 H 5.629802 6.947294 2.986556 9.629685 6.653499 47 H 6.630699 7.912297 3.468105 10.536602 7.734314 48 H 6.079520 6.931704 4.176627 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204865 4.782274 4.812769 3.912264 4.670023 18 C 6.663251 4.379517 4.266003 3.667915 4.343603 19 C 10.363277 8.961948 8.923802 8.915196 9.256445 20 C 7.376891 5.359681 5.278816 4.930376 5.474306 21 C 8.370743 6.405244 6.525345 6.142856 6.763744 22 C 9.248902 7.484394 7.591489 7.340468 7.878833 23 C 9.245322 7.672715 7.624176 7.538423 7.927538 24 C 8.354835 6.826147 6.591793 6.594007 6.867159 25 C 7.378036 5.627181 5.336118 5.232287 5.557651 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095513 30 C 4.360860 4.392170 3.848246 4.420255 4.636860 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212143 6.624357 7.623711 33 H 1.081186 2.857923 3.577784 4.862016 5.900518 34 H 4.372479 2.655412 1.921994 2.478138 3.071393 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872069 4.948581 5.669577 37 H 8.617752 6.560524 6.818326 6.309487 7.041293 38 H 10.089375 8.347551 8.554466 8.272140 8.857638 39 H 8.600571 7.281816 6.932472 7.069980 7.209782 40 H 6.823134 5.136223 4.616765 4.606907 4.785991 41 H 3.998270 3.821014 2.723476 3.860206 3.814027 42 H 5.520427 6.128241 5.434207 6.172838 6.060029 43 H 5.011321 5.073068 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869349 7.232395 6.549338 10.522922 7.366381 28 C 6.123719 8.524806 7.901936 11.858104 8.746119 29 C 6.573577 8.983549 8.547985 12.907241 9.543144 30 C 5.868355 8.212475 7.959489 12.726235 9.090408 31 C 4.526732 6.850624 6.606919 11.485194 7.761883 32 H 6.755057 7.924994 7.037805 8.875313 7.129674 33 H 5.723046 7.621168 7.213009 11.279472 8.074446 34 H 2.433735 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728262 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270820 9.758839 6.901162 42 H 7.638100 10.050519 9.624704 13.925187 10.613750 43 H 6.513482 8.772836 8.661212 13.620064 9.866844 44 H 3.380946 5.136992 5.004853 9.877481 6.125029 45 H 2.551098 3.918057 3.530350 8.123076 4.475493 46 H 2.764023 4.794090 4.184388 8.566096 5.079599 47 H 2.689796 4.480946 4.392633 9.427243 5.577714 48 H 3.434259 5.704081 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074309 9.028008 7.919006 6.708068 27 C 8.699075 9.606969 9.361171 8.138777 7.053634 28 C 10.081879 10.990149 10.720331 9.476302 8.415461 29 C 10.842412 11.850341 11.706963 10.517731 9.375579 30 C 10.324195 11.431948 11.451327 10.356724 9.125749 31 C 8.970245 10.101698 10.182173 9.139720 7.877102 32 H 7.909166 8.356777 8.081530 7.312721 6.805648 33 H 9.096075 10.058676 10.111655 9.203605 8.147035 34 H 5.108801 6.001966 5.846326 4.728029 3.535697 35 H 6.800748 8.070122 8.398168 7.541140 6.166369 36 H 2.928611 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044780 8.667687 7.393276 6.409441 42 H 11.919865 12.916825 12.744682 11.534950 10.414677 43 H 11.054084 12.214049 12.316564 11.267969 10.004383 44 H 7.091778 8.249183 8.559224 7.780405 6.544201 45 H 5.418982 6.519024 6.815089 6.093751 4.902937 46 H 6.434926 7.421300 7.300132 6.144281 4.914798 47 H 6.773286 7.928651 8.083771 7.120475 5.809604 48 H 7.826722 8.928720 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629556 5.615755 6.440147 7.206159 7.217676 33 H 3.136264 3.644275 4.052973 4.054658 3.593206 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336911 9.143973 10.513559 11.160282 10.517659 38 H 10.053602 10.631724 12.017031 12.847769 12.383287 39 H 8.141665 8.176610 9.460140 10.594215 10.575106 40 H 5.886773 6.115930 7.455471 8.464812 8.306999 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459632 4.486916 5.711447 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004870 4.723964 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097823 4.160907 0.000000 34 H 4.431994 4.999034 4.948873 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848139 8.728327 8.546225 5.224233 5.204019 37 H 9.140585 8.371186 9.278407 5.638629 6.814376 38 H 11.037124 9.115529 10.903100 7.026478 8.939479 39 H 9.435240 7.361151 9.473797 5.014757 8.079270 40 H 7.117519 6.436844 7.552833 2.747194 5.623710 41 H 3.368710 5.271357 4.201147 3.168952 4.519356 42 H 3.389585 7.988525 4.821678 6.929527 6.058659 43 H 2.135534 8.008341 4.105457 6.553392 4.570352 44 H 2.801734 5.152644 2.686789 3.638924 2.562766 45 H 4.102391 4.592398 3.791106 2.551828 3.022911 46 H 4.247163 7.396651 6.232322 2.647494 3.061983 47 H 4.426495 8.581573 6.823095 3.881607 2.514063 48 H 3.065146 7.872433 5.721161 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306544 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807364 10.091272 7.329115 5.426656 42 H 11.086757 12.243480 13.919509 11.570072 9.483813 43 H 9.718842 11.164185 13.134070 11.538726 9.227531 44 H 6.028014 7.105955 9.058820 8.293850 6.098460 45 H 4.823546 5.523804 7.339842 6.663860 4.587466 46 H 5.805568 6.870563 8.446506 6.371692 4.036158 47 H 5.371646 6.958654 8.857615 7.540017 5.153682 48 H 6.700747 8.106605 9.918250 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762476 4.400701 47 H 4.892258 6.873382 5.985402 4.909551 4.820880 48 H 3.550007 5.132242 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898735824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3142 761. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000000221 -0.000000044 2 9 0.000000133 0.000000561 0.000000312 3 9 0.000000216 0.000000998 0.000000277 4 8 0.000000045 0.000000155 -0.000000195 5 7 -0.000000118 -0.000000056 0.000000512 6 7 0.000000085 -0.000000094 0.000000765 7 7 -0.000000001 0.000000076 0.000000869 8 7 0.000000045 -0.000000183 -0.000000291 9 7 -0.000000405 -0.000001278 -0.000000643 10 6 0.000000090 -0.000000160 0.000000498 11 6 0.000000261 0.000000321 0.000000791 12 6 0.000000307 0.000000043 0.000000248 13 6 0.000000196 0.000000367 0.000000207 14 6 0.000000134 0.000000073 -0.000000138 15 6 -0.000000010 0.000000439 -0.000000296 16 6 -0.000000204 -0.000000014 -0.000000293 17 6 -0.000000126 -0.000000335 -0.000000496 18 6 -0.000000294 -0.000000498 0.000000026 19 6 -0.000000327 -0.000001156 -0.000000609 20 6 -0.000000211 -0.000000543 -0.000000440 21 6 -0.000000262 -0.000000817 -0.000000547 22 6 -0.000000263 -0.000001021 -0.000000523 23 6 -0.000000350 -0.000000935 -0.000000421 24 6 -0.000000319 -0.000000668 -0.000000581 25 6 -0.000000198 -0.000000533 -0.000000387 26 6 0.000000230 0.000000486 0.000000155 27 6 0.000000247 0.000000572 0.000000143 28 6 0.000000187 0.000000898 0.000000161 29 6 0.000000366 0.000000981 0.000000400 30 6 0.000000285 0.000000864 0.000000419 31 6 0.000000079 0.000000722 0.000000129 32 1 0.000000026 -0.000000217 0.000000779 33 1 0.000000185 0.000000377 0.000000794 34 1 -0.000000062 -0.000000047 0.000000113 35 1 0.000000099 0.000000372 -0.000000040 36 1 -0.000000143 -0.000000587 -0.000000435 37 1 -0.000000254 -0.000000877 -0.000000376 38 1 -0.000000349 -0.000001203 -0.000000497 39 1 -0.000000213 -0.000000672 -0.000000507 40 1 -0.000000126 -0.000000354 -0.000000435 41 1 0.000000116 0.000000541 0.000000143 42 1 0.000000353 0.000001178 0.000000455 43 1 0.000000293 0.000000985 0.000000463 44 1 0.000000101 0.000000147 0.000000398 45 1 -0.000000051 -0.000000067 0.000000342 46 1 0.000000076 0.000000380 -0.000000401 47 1 0.000000039 0.000000388 -0.000000499 48 1 0.000000119 0.000000609 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000463 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 0.000000050 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= 7.73D-12 DEPred=-9.66D-12 R=-8.00D-01 Trust test=-8.00D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.75611312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.709535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003627 10.810988 2.800687 3 9 0 2.378690 9.373291 -0.043536 4 8 0 1.081967 8.428587 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112954 10.926788 5.956971 7 7 0 2.706326 12.604628 4.562065 8 7 0 -0.487938 7.381311 6.489931 9 7 0 3.762719 4.214042 11.975185 10 6 0 3.041598 11.794650 5.598156 11 6 0 1.484715 12.195789 4.270871 12 6 0 -0.111031 10.433429 5.112742 13 6 0 -0.055894 9.193765 4.179900 14 6 0 -1.351454 8.339802 4.376191 15 6 0 -1.360906 7.115040 3.454436 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183347 7.278049 8.048581 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979418 4.694994 11.263831 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364940 10.059890 22 6 0 0.815823 5.791420 10.910032 23 6 0 2.015229 5.285474 10.389867 24 6 0 2.268812 5.362933 9.014386 25 6 0 1.328921 5.935790 8.172657 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972500 28 6 0 1.292592 9.728449 0.660366 29 6 0 0.325419 10.512476 0.051787 30 6 0 -0.793236 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993762 11.848190 6.108810 33 1 0 0.841422 12.589001 3.495938 34 1 0 0.910507 7.991734 5.326743 35 1 0 -2.211840 8.971958 4.139194 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028027 6.773309 10.479554 38 1 0 0.624577 5.739842 11.976436 39 1 0 3.197516 4.971894 8.612781 40 1 0 1.520092 5.989974 7.106787 41 1 0 1.956579 8.684923 2.416849 42 1 0 0.447560 10.832058 -0.976954 43 1 0 -1.582526 11.482807 0.372537 44 1 0 -0.939804 11.085917 4.832632 45 1 0 -0.256299 10.108684 6.144614 46 1 0 -0.477082 6.499360 3.636590 47 1 0 -2.252742 6.509392 3.634593 48 1 0 -1.361428 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240817 4.790533 0.000000 5 N 5.437628 3.888982 5.596778 2.839472 0.000000 6 N 5.918186 5.188620 6.204036 3.084471 1.348401 7 N 7.623481 5.338844 5.635641 4.481771 2.190172 8 N 2.553851 5.260277 7.407546 2.764066 4.368709 9 N 9.343694 12.686286 13.152302 9.015056 10.156663 10 C 7.200606 5.852155 6.175040 4.054931 2.080286 11 C 6.592675 4.030837 5.232571 3.793919 1.345090 12 C 4.083422 3.011656 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875036 2.436860 3.842297 15 C 3.713128 3.807953 5.596434 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328851 9.522845 4.978924 5.913614 18 C 2.540977 6.344314 8.776015 4.075627 5.330349 19 C 8.184337 11.569829 12.251690 7.980683 9.156938 20 C 3.980199 7.628677 9.475719 4.753255 6.040093 21 C 4.696307 8.719649 10.832601 6.077250 7.038121 22 C 6.070202 9.945192 11.629833 6.963826 7.947075 23 C 6.760149 10.211668 11.211523 6.766884 7.989233 24 C 6.292575 9.302961 9.906614 5.608477 7.124735 25 C 4.977726 7.983200 8.967957 4.470126 6.101124 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645977 3.656088 28 C 7.587223 4.076509 1.342097 4.031135 4.674180 29 C 7.832240 3.615248 2.350053 4.943555 5.149044 30 C 6.917968 2.342494 3.607040 4.794257 4.712977 31 C 5.597733 1.353304 4.065544 3.683144 3.682951 32 H 7.984184 6.927347 6.825316 4.780874 3.122297 33 H 6.780877 3.426223 5.023133 4.279767 2.135418 34 H 4.107566 4.777167 5.736215 0.976541 3.221733 35 H 2.841473 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238959 10.602546 6.042803 6.837488 37 H 4.420317 8.730387 11.362265 6.580460 7.292224 38 H 6.767612 10.808254 12.679062 7.986223 8.798249 39 H 7.118222 9.743067 9.745491 5.795165 7.449792 40 H 4.921007 7.362151 7.956830 3.617946 5.598912 41 H 6.556373 4.511176 2.589502 2.246677 3.767639 42 H 8.866001 4.503258 2.593942 5.987685 6.118056 43 H 7.358196 2.554325 4.507150 5.763673 5.444108 44 H 4.150885 2.310002 6.141865 3.358601 2.072824 45 H 3.490240 3.837739 6.765883 2.723383 2.041690 46 H 4.206340 4.649646 5.473412 2.616815 5.170675 47 H 3.463870 4.388757 6.571203 3.937270 5.953896 48 H 4.608623 3.471172 4.877811 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165237 11.245988 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932378 0.000000 11 C 2.201813 1.320710 5.656394 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038916 3.468086 13 C 3.296249 4.405666 2.967810 10.007293 4.286084 14 C 4.603638 5.889725 2.476340 10.045963 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230965 10.370659 6.482976 1.162281 9.083439 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527314 8.781611 3.730562 4.829838 7.703870 22 C 7.251715 9.502131 4.874919 3.508114 8.319187 23 C 7.175273 9.381413 5.086048 2.591316 8.147595 24 C 6.350477 8.512152 4.248104 3.509706 7.323579 25 C 5.516704 7.707595 2.867416 4.831874 6.624769 26 C 4.029908 4.367322 4.424533 11.343384 4.657594 27 C 4.405106 4.470037 5.182394 11.512813 4.780387 28 C 5.492089 5.049188 6.531705 12.827133 5.631162 29 C 6.183699 5.512570 7.205237 13.915916 6.307441 30 C 5.923183 5.425258 6.685440 13.785932 6.214364 31 C 4.914947 4.873025 5.359981 12.565625 5.439393 32 H 2.099875 2.149909 6.339077 9.630574 1.081780 33 H 3.230547 2.148194 6.152335 12.270759 3.145010 34 H 3.233822 5.008841 1.918664 8.161363 4.367767 35 H 5.082275 6.128904 3.320837 10.942389 6.139607 36 H 6.880997 8.917273 3.349076 7.712242 8.181609 37 H 6.897167 9.108587 4.071665 5.633649 8.099616 38 H 8.084159 10.316583 5.833854 3.489413 9.120590 39 H 6.609869 8.654953 4.888186 3.492786 7.460716 40 H 5.103498 7.185848 2.519626 5.646646 6.187505 41 H 4.193194 4.530801 4.925959 10.705732 4.579125 42 H 7.131748 6.238971 8.278719 14.917986 7.133561 43 H 6.719497 6.099579 7.445999 14.697892 6.984759 44 H 3.257114 3.959034 4.083494 10.970526 4.115810 45 H 2.513536 4.184656 2.758888 9.213841 3.743958 46 H 5.629794 6.947294 2.986555 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536596 7.734311 48 H 6.079515 6.931704 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880318 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363280 8.961942 8.923797 8.915193 9.256441 20 C 7.376891 5.359675 5.278812 4.930374 5.474305 21 C 8.370720 6.405223 6.525333 6.142852 6.763747 22 C 9.248882 7.484376 7.591477 7.340465 7.878835 23 C 9.245324 7.672709 7.624172 7.538420 7.927535 24 C 8.354859 6.826156 6.591797 6.594007 6.867152 25 C 7.378062 5.627192 5.336124 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662260 28 C 4.377263 4.721315 3.806759 4.767250 4.655940 29 C 4.688090 5.080355 4.350369 5.121805 5.095516 30 C 4.360861 4.392171 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129562 4.454550 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372489 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617710 6.560490 6.818306 6.309481 7.041298 38 H 10.089342 8.347525 8.554450 8.272135 8.857641 39 H 8.600613 7.281835 6.932483 7.069981 7.209772 40 H 6.823182 5.136250 4.616782 4.606910 4.785978 41 H 3.998279 3.821011 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073070 4.697481 5.095205 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403746 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288321 6.759535 27 C 4.869351 7.232395 6.549338 10.522917 7.366379 28 C 6.123721 8.524807 7.901937 11.858100 8.746117 29 C 6.573579 8.983549 8.547985 12.907236 9.543142 30 C 5.868355 8.212474 7.959488 12.726231 9.090406 31 C 4.526732 6.850622 6.606918 11.485190 7.761881 32 H 6.755061 7.924996 7.037811 8.875323 7.129681 33 H 5.723046 7.621155 7.213004 11.279475 8.074443 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067401 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758834 6.901160 42 H 7.638102 10.050520 9.624704 13.925182 10.613748 43 H 6.513481 8.772835 8.661211 13.620060 9.866842 44 H 3.380942 5.136982 5.004847 9.877476 6.125022 45 H 2.551098 3.918048 3.530344 8.123072 4.475487 46 H 2.764025 4.794097 4.184390 8.566092 5.079599 47 H 2.689797 4.480953 4.392635 9.427238 5.577712 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028005 7.919011 6.708075 27 C 8.699065 9.606958 9.361167 8.138782 7.053641 28 C 10.081868 10.990139 10.720328 9.476306 8.415467 29 C 10.842402 11.850331 11.706960 10.517735 9.375585 30 C 10.324185 11.431938 11.451324 10.356728 9.125755 31 C 8.970234 10.101689 10.182170 9.139724 7.877107 32 H 7.909150 8.356764 8.081540 7.312755 6.805682 33 H 9.096050 10.058656 10.111656 9.203628 8.147059 34 H 5.108789 6.001955 5.846322 4.728033 3.535703 35 H 6.800745 8.070119 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667682 7.393281 6.409447 42 H 11.919855 12.916814 12.744678 11.534954 10.414683 43 H 11.054074 12.214040 12.316561 11.267973 10.004388 44 H 7.091757 8.249165 8.559218 7.780413 6.544210 45 H 5.418959 6.519005 6.815084 6.093761 4.902950 46 H 6.434931 7.421303 7.300129 6.144273 4.914790 47 H 6.773293 7.928656 8.083766 7.120462 5.809591 48 H 7.826724 8.928721 8.928243 7.816235 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440121 7.206136 7.217660 33 H 3.136280 3.644298 4.052997 4.054675 3.593217 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336893 9.143956 10.513543 11.160265 10.517642 38 H 10.053587 10.631709 12.017016 12.847754 12.383273 39 H 8.141676 8.176621 9.460151 10.594225 10.575116 40 H 5.886789 6.115947 7.455487 8.464826 8.307013 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978565 4.044927 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637175 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948887 0.000000 35 H 2.827372 7.117695 4.776943 3.481403 0.000000 36 H 7.848138 8.728330 8.546209 5.224231 5.204021 37 H 9.140567 8.371152 9.278363 5.638611 6.814370 38 H 11.037110 9.115501 10.903066 7.026464 8.939474 39 H 9.435251 7.361204 9.473837 5.014767 8.079272 40 H 7.117533 6.436901 7.552879 2.747215 5.623713 41 H 3.368710 5.271332 4.201170 3.168953 4.519356 42 H 3.389584 7.988499 4.821695 6.929528 6.058659 43 H 2.135534 8.008327 4.105462 6.553393 4.570351 44 H 2.801736 5.152646 2.686778 3.638923 2.562763 45 H 4.102393 4.592404 3.791101 2.551828 3.022912 46 H 4.247160 7.396641 6.232332 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807347 10.091256 7.329126 5.426674 42 H 11.086758 12.243463 13.919495 11.570083 9.483827 43 H 9.718841 11.164168 13.134056 11.538736 9.227544 44 H 6.028003 7.105920 9.058794 8.293867 6.098483 45 H 4.823537 5.523767 7.339814 6.663880 4.587495 46 H 5.805576 6.870571 8.446511 6.371680 4.036142 47 H 5.371654 6.958669 8.857625 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081827 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978337 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491012 6.396251 6.058944 4.762471 4.400699 47 H 4.892261 6.873387 5.985404 4.909550 4.820881 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900218983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2288 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000107 -0.000000405 2 9 0.000000201 0.000000540 0.000000327 3 9 0.000000306 0.000000938 0.000000234 4 8 0.000000023 0.000000140 0.000000235 5 7 0.000000186 0.000000157 0.000000522 6 7 0.000000056 -0.000000213 0.000000357 7 7 0.000000200 0.000000082 0.000000857 8 7 -0.000000133 -0.000000169 -0.000000201 9 7 -0.000000346 -0.000001317 -0.000000599 10 6 0.000000062 0.000000015 0.000000903 11 6 0.000000109 0.000000130 0.000000648 12 6 -0.000000149 0.000000083 0.000000404 13 6 -0.000000017 0.000000123 0.000000056 14 6 -0.000000032 0.000000406 -0.000000085 15 6 0.000000109 0.000000391 -0.000000378 16 6 0.000000111 0.000000004 -0.000000165 17 6 -0.000000155 -0.000000477 -0.000000242 18 6 -0.000000081 -0.000000322 -0.000000567 19 6 -0.000000558 -0.000001012 -0.000000740 20 6 -0.000000188 -0.000000621 -0.000000362 21 6 -0.000000240 -0.000000874 -0.000000276 22 6 -0.000000251 -0.000001066 -0.000000476 23 6 -0.000000210 -0.000000992 -0.000000552 24 6 -0.000000166 -0.000000743 -0.000000314 25 6 -0.000000131 -0.000000539 -0.000000459 26 6 0.000000078 0.000000537 0.000000240 27 6 0.000000140 0.000000657 0.000000194 28 6 0.000000288 0.000000845 0.000000337 29 6 0.000000219 0.000001006 0.000000349 30 6 0.000000268 0.000000904 0.000000341 31 6 0.000000291 0.000000610 0.000000424 32 1 0.000000064 -0.000000207 0.000000782 33 1 0.000000189 0.000000319 0.000000764 34 1 0.000000050 0.000000094 -0.000000288 35 1 0.000000042 0.000000252 -0.000000026 36 1 -0.000000218 -0.000000554 -0.000000394 37 1 -0.000000291 -0.000000910 -0.000000396 38 1 -0.000000381 -0.000001217 -0.000000534 39 1 -0.000000259 -0.000000614 -0.000000544 40 1 -0.000000145 -0.000000301 -0.000000410 41 1 0.000000163 0.000000504 0.000000072 42 1 0.000000337 0.000001190 0.000000417 43 1 0.000000309 0.000000985 0.000000463 44 1 0.000000083 0.000000148 0.000000417 45 1 0.000000044 -0.000000145 0.000000220 46 1 0.000000003 0.000000333 -0.000000413 47 1 0.000000025 0.000000409 -0.000000476 48 1 0.000000103 0.000000600 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001317 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 5.37D-11 DEPred=-9.71D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.32276023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.254429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691587 2 9 0 -2.003624 10.810997 2.800691 3 9 0 2.378676 9.373274 -0.043545 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113431 11.198614 5.093698 6 7 0 2.112953 10.926793 5.956979 7 7 0 2.706344 12.604615 4.562059 8 7 0 -0.487936 7.381319 6.489935 9 7 0 3.762719 4.214044 11.975188 10 6 0 3.041603 11.794649 5.598164 11 6 0 1.484735 12.195777 4.270858 12 6 0 -0.111028 10.433435 5.112739 13 6 0 -0.055895 9.193769 4.179899 14 6 0 -1.351455 8.339809 4.376194 15 6 0 -1.360913 7.115045 3.454440 16 6 0 -1.473502 7.892419 5.806013 17 6 0 -2.183347 7.278045 8.048581 18 6 0 -0.863625 7.033495 7.768711 19 6 0 2.979419 4.694995 11.263834 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114490 6.364906 10.059888 22 6 0 0.815807 5.791386 10.910029 23 6 0 2.015230 5.285475 10.389870 24 6 0 2.268829 5.362968 9.014393 25 6 0 1.328937 5.935825 8.172664 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295837 1.972495 28 6 0 1.292582 9.728439 0.660360 29 6 0 0.325411 10.512469 0.051782 30 6 0 -0.793240 10.871530 0.796050 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993762 11.848192 6.108826 33 1 0 0.841451 12.588981 3.495913 34 1 0 0.910507 7.991738 5.326742 35 1 0 -2.211842 8.971965 4.139200 36 1 0 -2.733400 7.070410 8.955201 37 1 0 -1.028057 6.773246 10.479549 38 1 0 0.624547 5.739781 11.976430 39 1 0 3.197547 4.971956 8.612792 40 1 0 1.520122 5.990035 7.106798 41 1 0 1.956571 8.684914 2.416842 42 1 0 0.447548 10.832048 -0.976960 43 1 0 -1.582529 11.482810 0.372538 44 1 0 -0.939798 11.085925 4.832630 45 1 0 -0.256294 10.108691 6.144612 46 1 0 -0.477092 6.499361 3.636594 47 1 0 -2.252751 6.509402 3.634599 48 1 0 -1.361435 7.422668 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437636 3.888980 5.596783 2.839467 0.000000 6 N 5.918187 5.188619 6.204057 3.084476 1.348401 7 N 7.623489 5.338847 5.635648 4.481762 2.190172 8 N 2.553851 5.260278 7.407544 2.764067 4.368706 9 N 9.343695 12.686288 13.152307 9.015061 10.156665 10 C 7.200609 5.852158 6.175064 4.054932 2.080287 11 C 6.592686 4.030838 5.232564 3.793905 1.345090 12 C 4.083430 3.011651 5.823215 2.419771 1.444009 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844876 3.002384 5.875033 2.436860 3.842296 15 C 3.713120 3.807956 5.596429 2.953837 5.048275 16 C 1.735385 4.222687 7.158878 2.932895 4.257997 17 C 1.713459 6.328855 9.522843 4.978927 5.913623 18 C 2.540977 6.344316 8.776014 4.075629 5.330353 19 C 8.184338 11.569831 12.251695 7.980688 9.156940 20 C 3.980199 7.628680 9.475721 4.753258 6.040097 21 C 4.696307 8.719661 10.832613 6.077264 7.038150 22 C 6.070202 9.945203 11.629844 6.963839 7.947100 23 C 6.760150 10.211671 11.211527 6.766888 7.989235 24 C 6.292577 9.302955 9.906608 5.608471 7.124714 25 C 4.977728 7.983193 8.967949 4.470117 6.101100 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656091 28 C 7.587221 4.076508 1.342097 4.031135 4.674184 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794257 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927349 6.825350 4.780879 3.122297 33 H 6.780892 3.426224 5.023106 4.279747 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221729 35 H 2.841471 2.284075 6.223283 3.354712 4.114179 36 H 2.448494 7.238962 10.602544 6.042805 6.837498 37 H 4.420316 8.730408 11.362284 6.580482 7.292273 38 H 6.767611 10.808270 12.679079 7.986241 8.798287 39 H 7.118225 9.743054 9.745477 5.795150 7.449753 40 H 4.921010 7.362134 7.956810 3.617921 5.598862 41 H 6.556371 4.511176 2.589501 2.246678 3.767643 42 H 8.865999 4.503258 2.593942 5.987685 6.118060 43 H 7.358197 2.554326 4.507151 5.763673 5.444109 44 H 4.150896 2.309997 6.141867 3.358601 2.072826 45 H 3.490249 3.837735 6.765884 2.723381 2.041690 46 H 4.206330 4.649650 5.473409 2.616821 5.170676 47 H 3.463858 4.388757 6.571197 3.937273 5.953895 48 H 4.608616 3.471175 4.877804 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418953 0.000000 9 N 9.165237 11.245982 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932373 0.000000 11 C 2.201813 1.320710 5.656390 11.324927 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296254 4.405665 2.967811 10.007298 4.286088 14 C 4.603639 5.889724 2.476342 10.045965 5.720847 15 C 5.732353 6.921328 3.169735 10.357151 6.773212 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012184 8.027283 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230965 10.370653 6.482977 1.162281 9.083434 20 C 5.612496 7.850209 2.461056 5.390269 6.832285 21 C 6.527340 8.781639 3.730565 4.829838 7.703896 22 C 7.251738 9.502155 4.874922 3.508114 8.319210 23 C 7.175273 9.381409 5.086049 2.591316 8.147591 24 C 6.350451 8.512118 4.248104 3.509707 7.323546 25 C 5.516676 7.707560 2.867413 4.831874 6.624734 26 C 4.029918 4.367324 4.424533 11.343388 4.657604 27 C 4.405123 4.470040 5.182393 11.512818 4.780405 28 C 5.492106 5.049195 6.531704 12.827138 5.631182 29 C 6.183714 5.512578 7.205237 13.915921 6.307459 30 C 5.923192 5.425265 6.685441 13.785936 6.214376 31 C 4.914952 4.873029 5.359981 12.565628 5.439401 32 H 2.099875 2.149909 6.339071 9.630566 1.081780 33 H 3.230546 2.148194 6.152331 12.270757 3.145011 34 H 3.233825 5.008833 1.918664 8.161368 4.367765 35 H 5.082275 6.128908 3.320838 10.942390 6.139610 36 H 6.881000 8.917283 3.349076 7.712244 8.181613 37 H 6.897213 9.108639 4.071671 5.633648 8.099664 38 H 8.084197 10.316624 5.833858 3.489412 9.120629 39 H 6.609824 8.654895 4.888183 3.492787 7.460660 40 H 5.103442 7.185784 2.519620 5.646646 6.187442 41 H 4.193215 4.530803 4.925958 10.705739 4.579144 42 H 7.131764 6.238981 8.278719 14.917992 7.133581 43 H 6.719503 6.099587 7.446000 14.697895 6.984770 44 H 3.257111 3.959038 4.083497 10.970531 4.115810 45 H 2.513529 4.184655 2.758888 9.213845 3.743953 46 H 5.629803 6.947293 2.986557 9.629685 6.653500 47 H 6.630699 7.912297 3.468105 10.536602 7.734314 48 H 6.079521 6.931703 4.176628 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204867 4.782275 4.812770 3.912264 4.670022 18 C 6.663252 4.379518 4.266003 3.667915 4.343602 19 C 10.363278 8.961948 8.923802 8.915196 9.256444 20 C 7.376893 5.359682 5.278816 4.930376 5.474306 21 C 8.370749 6.405248 6.525348 6.142857 6.763743 22 C 9.248908 7.484398 7.591491 7.340469 7.878833 23 C 9.245323 7.672715 7.624176 7.538423 7.927538 24 C 8.354832 6.826145 6.591791 6.594007 6.867160 25 C 7.378033 5.627178 5.336116 5.232287 5.557652 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619928 3.662257 28 C 4.377256 4.721316 3.806759 4.767247 4.655936 29 C 4.688087 5.080355 4.350369 5.121803 5.095513 30 C 4.360859 4.392170 3.848246 4.420255 4.636860 31 C 3.670337 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577783 4.862015 5.900517 34 H 4.372479 2.655412 1.921994 2.478138 3.071393 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124354 5.740321 5.872069 4.948581 5.669576 37 H 8.617762 6.560531 6.818330 6.309489 7.041291 38 H 10.089383 8.347557 8.554469 8.272141 8.857636 39 H 8.600564 7.281811 6.932469 7.069979 7.209784 40 H 6.823126 5.136216 4.616761 4.606906 4.785993 41 H 3.998270 3.821015 2.723476 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172838 6.060028 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730499 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026442 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288325 6.759538 27 C 4.869349 7.232395 6.549338 10.522922 7.366382 28 C 6.123719 8.524806 7.901937 11.858104 8.746119 29 C 6.573577 8.983549 8.547985 12.907241 9.543145 30 C 5.868355 8.212475 7.959490 12.726235 9.090408 31 C 4.526732 6.850624 6.606920 11.485194 7.761884 32 H 6.755058 7.924996 7.037807 8.875315 7.129677 33 H 5.723046 7.621170 7.213010 11.279473 8.074447 34 H 2.433735 4.182069 3.166858 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182702 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886709 7.129845 6.270821 9.758839 6.901163 42 H 7.638100 10.050519 9.624705 13.925187 10.613750 43 H 6.513482 8.772837 8.661213 13.620064 9.866844 44 H 3.380946 5.136994 5.004854 9.877481 6.125030 45 H 2.551099 3.918059 3.530351 8.123076 4.475494 46 H 2.764023 4.794089 4.184387 8.566096 5.079599 47 H 2.689796 4.480944 4.392633 9.427242 5.577713 48 H 3.434259 5.704081 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033079 9.074311 9.028009 7.919005 6.708067 27 C 8.699077 9.606971 9.361171 8.138776 7.053633 28 C 10.081881 10.990151 10.720331 9.476300 8.415460 29 C 10.842415 11.850343 11.706964 10.517729 9.375578 30 C 10.324198 11.431950 11.451327 10.356722 9.125748 31 C 8.970247 10.101700 10.182173 9.139719 7.877100 32 H 7.909174 8.356784 8.081533 7.312717 6.805645 33 H 9.096081 10.058681 10.111656 9.203602 8.147032 34 H 5.108803 6.001968 5.846327 4.728027 3.535695 35 H 6.800749 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251538 9.044782 8.667687 7.393275 6.409439 42 H 11.919868 12.916826 12.744682 11.534949 10.414676 43 H 11.054086 12.214051 12.316565 11.267967 10.004382 44 H 7.091782 8.249187 8.559225 7.780403 6.544198 45 H 5.418986 6.519028 6.815089 6.093749 4.902934 46 H 6.434925 7.421299 7.300132 6.144282 4.914799 47 H 6.773284 7.928649 8.083770 7.120476 5.809606 48 H 7.826722 8.928719 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629556 5.615756 6.440148 7.206159 7.217676 33 H 3.136263 3.644274 4.052972 4.054656 3.593204 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995554 5.051512 4.098467 36 H 7.294992 8.308512 9.595730 10.023720 9.207850 37 H 8.336915 9.143977 10.513563 11.160286 10.517663 38 H 10.053605 10.631727 12.017034 12.847772 12.383290 39 H 8.141662 8.176607 9.460137 10.594212 10.575103 40 H 5.886769 6.115926 7.455468 8.464809 8.306996 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459632 4.486917 5.711447 6.133839 5.429305 46 H 3.321231 3.652120 4.734623 5.440581 5.223457 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999035 4.948873 0.000000 35 H 2.827374 7.117698 4.776946 3.481403 0.000000 36 H 7.848140 8.728330 8.546228 5.224234 5.204019 37 H 9.140589 8.371198 9.278416 5.638633 6.814378 38 H 11.037127 9.115540 10.903107 7.026481 8.939480 39 H 9.435237 7.361143 9.473790 5.014754 8.079269 40 H 7.117516 6.436835 7.552825 2.747189 5.623709 41 H 3.368710 5.271359 4.201146 3.168953 4.519356 42 H 3.389585 7.988526 4.821676 6.929527 6.058659 43 H 2.135534 8.008341 4.105455 6.553392 4.570352 44 H 2.801734 5.152644 2.686789 3.638924 2.562765 45 H 4.102391 4.592398 3.791106 2.551827 3.022911 46 H 4.247163 7.396652 6.232320 2.647494 3.061983 47 H 4.426494 8.581573 6.823093 3.881607 2.514063 48 H 3.065146 7.872433 5.721159 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306542 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206862 8.807368 10.091274 7.329111 5.426652 42 H 11.086757 12.243483 13.919512 11.570070 9.483810 43 H 9.718842 11.164189 13.134073 11.538723 9.227528 44 H 6.028015 7.105961 9.058825 8.293845 6.098454 45 H 4.823548 5.523811 7.339847 6.663855 4.587459 46 H 5.805567 6.870561 8.446505 6.371694 4.036160 47 H 5.371644 6.958651 8.857613 7.540019 5.153686 48 H 6.700745 8.106604 9.918249 8.081835 5.696880 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491010 6.396250 6.058945 4.762476 4.400701 47 H 4.892257 6.873381 5.985402 4.909551 4.820880 48 H 3.550006 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898318451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3047 2475. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000000221 -0.000000031 2 9 0.000000135 0.000000561 0.000000304 3 9 0.000000224 0.000001000 0.000000268 4 8 0.000000052 0.000000158 -0.000000224 5 7 -0.000000128 -0.000000095 0.000000529 6 7 0.000000080 -0.000000054 0.000000762 7 7 0.000000050 0.000000094 0.000000892 8 7 0.000000021 -0.000000151 -0.000000357 9 7 -0.000000442 -0.000001255 -0.000000676 10 6 0.000000072 -0.000000186 0.000000474 11 6 0.000000237 0.000000308 0.000000818 12 6 0.000000332 0.000000040 0.000000249 13 6 0.000000185 0.000000401 0.000000193 14 6 0.000000142 0.000000063 -0.000000136 15 6 -0.000000014 0.000000431 -0.000000289 16 6 -0.000000168 -0.000000059 -0.000000246 17 6 -0.000000159 -0.000000321 -0.000000508 18 6 -0.000000287 -0.000000499 0.000000016 19 6 -0.000000221 -0.000001222 -0.000000514 20 6 -0.000000207 -0.000000544 -0.000000426 21 6 -0.000000287 -0.000000808 -0.000000545 22 6 -0.000000307 -0.000000996 -0.000000521 23 6 -0.000000359 -0.000000931 -0.000000414 24 6 -0.000000326 -0.000000660 -0.000000641 25 6 -0.000000185 -0.000000532 -0.000000421 26 6 0.000000237 0.000000487 0.000000141 27 6 0.000000229 0.000000574 0.000000164 28 6 0.000000184 0.000000890 0.000000172 29 6 0.000000371 0.000000988 0.000000392 30 6 0.000000276 0.000000862 0.000000433 31 6 0.000000091 0.000000706 0.000000130 32 1 0.000000026 -0.000000215 0.000000778 33 1 0.000000170 0.000000390 0.000000773 34 1 -0.000000064 -0.000000060 0.000000147 35 1 0.000000103 0.000000371 -0.000000040 36 1 -0.000000146 -0.000000591 -0.000000416 37 1 -0.000000250 -0.000000875 -0.000000380 38 1 -0.000000350 -0.000001201 -0.000000481 39 1 -0.000000204 -0.000000679 -0.000000512 40 1 -0.000000132 -0.000000357 -0.000000428 41 1 0.000000113 0.000000546 0.000000144 42 1 0.000000355 0.000001180 0.000000449 43 1 0.000000289 0.000000988 0.000000461 44 1 0.000000105 0.000000148 0.000000397 45 1 -0.000000046 -0.000000059 0.000000335 46 1 0.000000071 0.000000386 -0.000000404 47 1 0.000000041 0.000000387 -0.000000502 48 1 0.000000121 0.000000608 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000054 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= -3.64D-11 DEPred=-1.25D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.63713468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000020 0.000004 NO Predicted change in Energy=-1.248740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691587 2 9 0 -2.003627 10.810988 2.800687 3 9 0 2.378690 9.373290 -0.043536 4 8 0 1.081967 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112955 10.926787 5.956971 7 7 0 2.706326 12.604627 4.562064 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762719 4.214043 11.975184 10 6 0 3.041599 11.794649 5.598155 11 6 0 1.484716 12.195789 4.270871 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055894 9.193765 4.179900 14 6 0 -1.351454 8.339803 4.376191 15 6 0 -1.360907 7.115040 3.454436 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979419 4.694994 11.263831 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364939 10.059890 22 6 0 0.815822 5.791419 10.910032 23 6 0 2.015230 5.285475 10.389867 24 6 0 2.268812 5.362935 9.014386 25 6 0 1.328921 5.935792 8.172657 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972500 28 6 0 1.292592 9.728448 0.660366 29 6 0 0.325420 10.512475 0.051787 30 6 0 -0.793236 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993763 11.848188 6.108808 33 1 0 0.841422 12.589001 3.495939 34 1 0 0.910506 7.991734 5.326743 35 1 0 -2.211840 8.971959 4.139195 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028029 6.773306 10.479554 38 1 0 0.624576 5.739840 11.976436 39 1 0 3.197518 4.971897 8.612781 40 1 0 1.520093 5.989977 7.106787 41 1 0 1.956579 8.684923 2.416849 42 1 0 0.447560 10.832058 -0.976954 43 1 0 -1.582526 11.482807 0.372537 44 1 0 -0.939804 11.085917 4.832632 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477083 6.499360 3.636590 47 1 0 -2.252743 6.509392 3.634594 48 1 0 -1.361429 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240817 4.790533 0.000000 5 N 5.437629 3.888982 5.596778 2.839472 0.000000 6 N 5.918186 5.188621 6.204035 3.084471 1.348401 7 N 7.623482 5.338844 5.635640 4.481771 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368708 9 N 9.343694 12.686286 13.152301 9.015055 10.156662 10 C 7.200607 5.852156 6.175039 4.054931 2.080286 11 C 6.592676 4.030838 5.232571 3.793919 1.345090 12 C 4.083422 3.011656 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713128 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328852 9.522845 4.978924 5.913614 18 C 2.540977 6.344314 8.776015 4.075627 5.330349 19 C 8.184337 11.569829 12.251689 7.980683 9.156936 20 C 3.980199 7.628677 9.475719 4.753254 6.040092 21 C 4.696307 8.719649 10.832602 6.077250 7.038122 22 C 6.070202 9.945192 11.629833 6.963826 7.947076 23 C 6.760149 10.211668 11.211523 6.766883 7.989232 24 C 6.292575 9.302961 9.906612 5.608476 7.124734 25 C 4.977726 7.983200 8.967956 4.470125 6.101122 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645977 3.656088 28 C 7.587223 4.076509 1.342097 4.031135 4.674180 29 C 7.832240 3.615248 2.350053 4.943555 5.149044 30 C 6.917968 2.342494 3.607040 4.794257 4.712977 31 C 5.597733 1.353304 4.065544 3.683144 3.682951 32 H 7.984185 6.927347 6.825314 4.780873 3.122297 33 H 6.780877 3.426224 5.023134 4.279768 2.135418 34 H 4.107566 4.777168 5.736215 0.976541 3.221733 35 H 2.841474 2.284072 6.223284 3.354712 4.114178 36 H 2.448494 7.238959 10.602546 6.042803 6.837488 37 H 4.420317 8.730388 11.362265 6.580461 7.292226 38 H 6.767612 10.808255 12.679062 7.986223 8.798250 39 H 7.118222 9.743066 9.745490 5.795163 7.449790 40 H 4.921007 7.362149 7.956828 3.617944 5.598909 41 H 6.556373 4.511176 2.589502 2.246677 3.767638 42 H 8.866001 4.503258 2.593942 5.987685 6.118056 43 H 7.358196 2.554325 4.507150 5.763673 5.444108 44 H 4.150886 2.310002 6.141865 3.358601 2.072824 45 H 3.490241 3.837739 6.765883 2.723383 2.041691 46 H 4.206339 4.649646 5.473412 2.616815 5.170675 47 H 3.463869 4.388757 6.571204 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165236 11.245987 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932377 0.000000 11 C 2.201814 1.320710 5.656394 11.324929 2.084822 12 C 2.429452 3.599285 3.369589 10.038915 3.468086 13 C 3.296248 4.405666 2.967810 10.007293 4.286083 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230964 10.370658 6.482976 1.162281 9.083438 20 C 5.612495 7.850210 2.461055 5.390268 6.832286 21 C 6.527315 8.781612 3.730562 4.829838 7.703871 22 C 7.251715 9.502132 4.874919 3.508114 8.319188 23 C 7.175272 9.381412 5.086048 2.591316 8.147594 24 C 6.350475 8.512150 4.248104 3.509706 7.323577 25 C 5.516702 7.707593 2.867415 4.831874 6.624767 26 C 4.029908 4.367321 4.424533 11.343383 4.657593 27 C 4.405106 4.470036 5.182394 11.512812 4.780387 28 C 5.492088 5.049188 6.531705 12.827132 5.631161 29 C 6.183699 5.512569 7.205237 13.915915 6.307440 30 C 5.923183 5.425258 6.685440 13.785931 6.214364 31 C 4.914947 4.873025 5.359981 12.565624 5.439393 32 H 2.099874 2.149909 6.339076 9.630572 1.081780 33 H 3.230547 2.148194 6.152335 12.270758 3.145010 34 H 3.233822 5.008841 1.918664 8.161362 4.367767 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880998 8.917274 3.349076 7.712242 8.181610 37 H 6.897169 9.108589 4.071665 5.633649 8.099618 38 H 8.084161 10.316584 5.833854 3.489413 9.120591 39 H 6.609865 8.654949 4.888185 3.492786 7.460712 40 H 5.103494 7.185845 2.519625 5.646646 6.187501 41 H 4.193193 4.530800 4.925958 10.705731 4.579124 42 H 7.131748 6.238970 8.278719 14.917986 7.133560 43 H 6.719497 6.099579 7.445999 14.697891 6.984759 44 H 3.257114 3.959034 4.083494 10.970525 4.115810 45 H 2.513536 4.184656 2.758888 9.213840 3.743958 46 H 5.629793 6.947294 2.986556 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670027 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363279 8.961942 8.923797 8.915193 9.256441 20 C 7.376890 5.359675 5.278812 4.930374 5.474305 21 C 8.370720 6.405224 6.525333 6.142852 6.763747 22 C 9.248883 7.484376 7.591477 7.340465 7.878835 23 C 9.245323 7.672709 7.624171 7.538420 7.927535 24 C 8.354857 6.826154 6.591796 6.594006 6.867152 25 C 7.378060 5.627191 5.336123 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662260 28 C 4.377263 4.721315 3.806759 4.767250 4.655940 29 C 4.688090 5.080355 4.350369 5.121805 5.095516 30 C 4.360861 4.392171 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212137 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900527 34 H 4.372489 2.655411 1.921994 2.478138 3.071392 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872067 4.948582 5.669583 37 H 8.617711 6.560492 6.818307 6.309481 7.041298 38 H 10.089343 8.347526 8.554450 8.272135 8.857641 39 H 8.600610 7.281833 6.932481 7.069980 7.209773 40 H 6.823179 5.136248 4.616780 4.606909 4.785979 41 H 3.998279 3.821011 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073070 4.697481 5.095205 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288321 6.759535 27 C 4.869351 7.232395 6.549338 10.522917 7.366379 28 C 6.123721 8.524807 7.901937 11.858099 8.746117 29 C 6.573579 8.983549 8.547985 12.907236 9.543142 30 C 5.868356 8.212474 7.959489 12.726230 9.090406 31 C 4.526732 6.850622 6.606918 11.485190 7.761881 32 H 6.755061 7.924997 7.037811 8.875322 7.129681 33 H 5.723046 7.621155 7.213004 11.279474 8.074443 34 H 2.433736 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863649 5.067401 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758833 6.901160 42 H 7.638102 10.050520 9.624704 13.925181 10.613748 43 H 6.513482 8.772835 8.661211 13.620059 9.866842 44 H 3.380942 5.136983 5.004847 9.877475 6.125022 45 H 2.551098 3.918049 3.530345 8.123071 4.475487 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028004 7.919010 6.708074 27 C 8.699065 9.606958 9.361167 8.138781 7.053640 28 C 10.081869 10.990139 10.720327 9.476305 8.415466 29 C 10.842402 11.850331 11.706959 10.517734 9.375584 30 C 10.324185 11.431939 11.451324 10.356727 9.125754 31 C 8.970235 10.101689 10.182169 9.139724 7.877107 32 H 7.909152 8.356764 8.081539 7.312752 6.805680 33 H 9.096051 10.058656 10.111655 9.203626 8.147057 34 H 5.108789 6.001955 5.846321 4.728032 3.535702 35 H 6.800745 8.070119 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044769 8.667682 7.393280 6.409446 42 H 11.919856 12.916814 12.744677 11.534953 10.414682 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091758 8.249165 8.559218 7.780411 6.544208 45 H 5.418960 6.519005 6.815083 6.093760 4.902949 46 H 6.434931 7.421303 7.300130 6.144273 4.914790 47 H 6.773292 7.928656 8.083767 7.120463 5.809591 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615732 6.440120 7.206135 7.217660 33 H 3.136281 3.644299 4.052998 4.054676 3.593217 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294991 8.308513 9.595731 10.023720 9.207849 37 H 8.336894 9.143957 10.513544 11.160266 10.517643 38 H 10.053587 10.631709 12.017016 12.847755 12.383273 39 H 8.141675 8.176620 9.460149 10.594224 10.575115 40 H 5.886788 6.115945 7.455485 8.464825 8.307012 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922816 4.978565 4.044927 45 H 3.459633 4.486916 5.711447 6.133840 5.429307 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999033 4.948887 0.000000 35 H 2.827372 7.117695 4.776943 3.481403 0.000000 36 H 7.848138 8.728331 8.546210 5.224231 5.204021 37 H 9.140568 8.371155 9.278364 5.638612 6.814371 38 H 11.037110 9.115503 10.903067 7.026464 8.939475 39 H 9.435249 7.361200 9.473835 5.014766 8.079271 40 H 7.117532 6.436897 7.552876 2.747213 5.623713 41 H 3.368710 5.271331 4.201171 3.168953 4.519356 42 H 3.389584 7.988498 4.821695 6.929528 6.058660 43 H 2.135534 8.008327 4.105463 6.553393 4.570351 44 H 2.801736 5.152646 2.686778 3.638923 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022912 46 H 4.247160 7.396640 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807348 10.091256 7.329124 5.426672 42 H 11.086758 12.243464 13.919495 11.570081 9.483825 43 H 9.718841 11.164169 13.134057 11.538734 9.227543 44 H 6.028004 7.105922 9.058794 8.293865 6.098481 45 H 4.823537 5.523768 7.339815 6.663879 4.587493 46 H 5.805576 6.870571 8.446511 6.371680 4.036143 47 H 5.371654 6.958668 8.857624 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978337 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491012 6.396251 6.058943 4.762471 4.400700 47 H 4.892261 6.873387 5.985404 4.909550 4.820881 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900353646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000000059 -0.000000494 2 9 0.000000224 0.000000533 0.000000319 3 9 0.000000331 0.000000928 0.000000214 4 8 -0.000000005 0.000000131 0.000000307 5 7 0.000000309 0.000000169 0.000000589 6 7 -0.000000020 -0.000000180 0.000000233 7 7 0.000000284 0.000000163 0.000000817 8 7 -0.000000306 -0.000000135 -0.000000177 9 7 -0.000000401 -0.000001285 -0.000000651 10 6 0.000000044 -0.000000054 0.000001009 11 6 -0.000000030 0.000000038 0.000000645 12 6 -0.000000167 0.000000112 0.000000429 13 6 -0.000000050 0.000000106 0.000000007 14 6 -0.000000075 0.000000432 -0.000000049 15 6 0.000000124 0.000000396 -0.000000383 16 6 0.000000295 -0.000000048 -0.000000094 17 6 -0.000000142 -0.000000510 -0.000000168 18 6 0.000000108 -0.000000310 -0.000000736 19 6 -0.000000264 -0.000001191 -0.000000464 20 6 -0.000000195 -0.000000636 -0.000000351 21 6 -0.000000252 -0.000000856 -0.000000345 22 6 -0.000000431 -0.000000991 -0.000000405 23 6 -0.000000304 -0.000000932 -0.000000673 24 6 -0.000000150 -0.000000720 -0.000000509 25 6 -0.000000213 -0.000000499 -0.000000467 26 6 0.000000077 0.000000542 0.000000222 27 6 0.000000085 0.000000677 0.000000232 28 6 0.000000306 0.000000826 0.000000380 29 6 0.000000211 0.000001018 0.000000318 30 6 0.000000233 0.000000917 0.000000363 31 6 0.000000337 0.000000567 0.000000483 32 1 0.000000086 -0.000000194 0.000000781 33 1 0.000000202 0.000000326 0.000000760 34 1 0.000000073 0.000000111 -0.000000340 35 1 0.000000050 0.000000235 -0.000000028 36 1 -0.000000254 -0.000000561 -0.000000356 37 1 -0.000000284 -0.000000918 -0.000000387 38 1 -0.000000364 -0.000001232 -0.000000488 39 1 -0.000000222 -0.000000634 -0.000000532 40 1 -0.000000140 -0.000000307 -0.000000373 41 1 0.000000164 0.000000506 0.000000055 42 1 0.000000338 0.000001194 0.000000402 43 1 0.000000308 0.000000989 0.000000455 44 1 0.000000090 0.000000139 0.000000427 45 1 0.000000053 -0.000000139 0.000000181 46 1 -0.000000013 0.000000333 -0.000000420 47 1 0.000000028 0.000000409 -0.000000479 48 1 0.000000101 0.000000591 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000062 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= 1.50D-11 DEPred=-1.25D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.88223959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11217 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00001 -0.00001 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00001 -0.00001 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52605 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61698 D19 -2.65787 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00000 -0.00000 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00000 -0.00000 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00000 -0.00000 3.04758 D34 -1.11839 -0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 -0.00000 -0.00000 -1.05005 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03367 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00001 0.00001 -0.01420 D49 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10116 -0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08517 0.00000 0.00000 0.00001 0.00001 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36196 D64 -0.80657 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77276 0.00000 0.00000 0.00001 0.00001 -1.77275 D66 1.34190 0.00000 0.00000 0.00000 0.00000 1.34190 D67 0.30123 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87531 0.00000 0.00000 0.00003 0.00003 2.87534 D74 -0.26788 0.00000 0.00000 0.00003 0.00003 -0.26785 D75 -0.28251 0.00000 0.00000 0.00003 0.00003 -0.28248 D76 2.85749 0.00000 0.00000 0.00003 0.00003 2.85752 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.531320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691586 2 9 0 -2.003624 10.810998 2.800691 3 9 0 2.378674 9.373272 -0.043547 4 8 0 1.081966 8.428590 4.470357 5 7 0 1.113433 11.198613 5.093698 6 7 0 2.112954 10.926792 5.956979 7 7 0 2.706347 12.604613 4.562059 8 7 0 -0.487936 7.381319 6.489935 9 7 0 3.762719 4.214046 11.975190 10 6 0 3.041605 11.794647 5.598165 11 6 0 1.484738 12.195775 4.270857 12 6 0 -0.111027 10.433435 5.112739 13 6 0 -0.055895 9.193769 4.179898 14 6 0 -1.351455 8.339809 4.376194 15 6 0 -1.360914 7.115046 3.454439 16 6 0 -1.473502 7.892420 5.806013 17 6 0 -2.183348 7.278043 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694997 11.263836 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114492 6.364903 10.059887 22 6 0 0.815805 5.791383 10.910029 23 6 0 2.015231 5.285477 10.389870 24 6 0 2.268832 5.362973 9.014395 25 6 0 1.328940 5.935829 8.172665 26 6 0 0.064168 9.648492 2.730732 27 6 0 1.180762 9.295836 1.972494 28 6 0 1.292581 9.728438 0.660359 29 6 0 0.325409 10.512469 0.051782 30 6 0 -0.793240 10.871531 0.796050 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993763 11.848189 6.108828 33 1 0 0.841455 12.588979 3.495912 34 1 0 0.910507 7.991738 5.326742 35 1 0 -2.211842 8.971966 4.139200 36 1 0 -2.733400 7.070407 8.955200 37 1 0 -1.028061 6.773239 10.479548 38 1 0 0.624544 5.739775 11.976429 39 1 0 3.197551 4.971965 8.612794 40 1 0 1.520125 5.990042 7.106799 41 1 0 1.956570 8.684913 2.416841 42 1 0 0.447547 10.832048 -0.976960 43 1 0 -1.582529 11.482811 0.372539 44 1 0 -0.939797 11.085926 4.832630 45 1 0 -0.256293 10.108691 6.144611 46 1 0 -0.477094 6.499361 3.636593 47 1 0 -2.252753 6.509403 3.634599 48 1 0 -1.361437 7.422669 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637522 4.240816 4.790533 0.000000 5 N 5.437638 3.888980 5.596783 2.839466 0.000000 6 N 5.918189 5.188619 6.204059 3.084476 1.348400 7 N 7.623491 5.338848 5.635649 4.481762 2.190172 8 N 2.553851 5.260278 7.407544 2.764066 4.368705 9 N 9.343696 12.686288 13.152309 9.015061 10.156664 10 C 7.200611 5.852158 6.175066 4.054932 2.080287 11 C 6.592689 4.030839 5.232564 3.793904 1.345090 12 C 4.083432 3.011651 5.823215 2.419771 1.444009 13 C 4.031021 2.882931 4.878200 1.401640 2.494345 14 C 2.844876 3.002384 5.875033 2.436860 3.842296 15 C 3.713119 3.807955 5.596428 2.953837 5.048275 16 C 1.735385 4.222687 7.158878 2.932895 4.257997 17 C 1.713459 6.328855 9.522843 4.978927 5.913625 18 C 2.540978 6.344316 8.776014 4.075629 5.330353 19 C 8.184338 11.569831 12.251696 7.980689 9.156938 20 C 3.980199 7.628680 9.475721 4.753259 6.040096 21 C 4.696306 8.719662 10.832614 6.077266 7.038152 22 C 6.070202 9.945204 11.629846 6.963841 7.947102 23 C 6.760150 10.211671 11.211528 6.766889 7.989234 24 C 6.292577 9.302954 9.906607 5.608470 7.124710 25 C 4.977728 7.983192 8.967948 4.470116 6.101096 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645977 3.656091 28 C 7.587220 4.076508 1.342097 4.031135 4.674184 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917968 2.342494 3.607040 4.794256 4.712978 31 C 5.597735 1.353304 4.065544 3.683143 3.682951 32 H 7.984186 6.927350 6.825353 4.780879 3.122297 33 H 6.780895 3.426225 5.023105 4.279746 2.135418 34 H 4.107567 4.777166 5.736213 0.976541 3.221728 35 H 2.841471 2.284075 6.223283 3.354712 4.114179 36 H 2.448494 7.238963 10.602544 6.042806 6.837500 37 H 4.420315 8.730410 11.362286 6.580485 7.292277 38 H 6.767611 10.808272 12.679081 7.986243 8.798290 39 H 7.118225 9.743052 9.745476 5.795148 7.449747 40 H 4.921011 7.362132 7.956808 3.617917 5.598855 41 H 6.556371 4.511176 2.589501 2.246678 3.767643 42 H 8.865999 4.503258 2.593943 5.987685 6.118061 43 H 7.358197 2.554326 4.507151 5.763672 5.444109 44 H 4.150899 2.309997 6.141867 3.358601 2.072826 45 H 3.490251 3.837734 6.765884 2.723381 2.041690 46 H 4.206329 4.649650 5.473409 2.616822 5.170677 47 H 3.463856 4.388757 6.571196 3.937274 5.953895 48 H 4.608615 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165235 11.245979 7.628087 0.000000 10 C 1.320725 1.357187 5.721047 9.932370 0.000000 11 C 2.201813 1.320710 5.656389 11.324926 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296254 4.405665 2.967811 10.007299 4.286088 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169736 10.357153 6.773212 16 C 4.700306 6.420539 1.303961 8.888599 5.971329 17 C 6.012185 8.027284 2.305312 7.756420 7.328327 18 C 5.224955 7.352869 1.377458 6.859068 6.529216 19 C 8.230963 10.370651 6.482978 1.162281 9.083431 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527342 8.781641 3.730566 4.829838 7.703897 22 C 7.251739 9.502156 4.874923 3.508114 8.319211 23 C 7.175271 9.381406 5.086049 2.591316 8.147588 24 C 6.350446 8.512112 4.248104 3.509707 7.323540 25 C 5.516670 7.707555 2.867413 4.831875 6.624728 26 C 4.029919 4.367324 4.424533 11.343389 4.657605 27 C 4.405124 4.470041 5.182393 11.512819 4.780406 28 C 5.492108 5.049196 6.531704 12.827139 5.631184 29 C 6.183715 5.512579 7.205237 13.915922 6.307461 30 C 5.923193 5.425266 6.685441 13.785937 6.214378 31 C 4.914953 4.873030 5.359981 12.565629 5.439402 32 H 2.099875 2.149909 6.339069 9.630562 1.081780 33 H 3.230546 2.148194 6.152331 12.270756 3.145011 34 H 3.233824 5.008831 1.918664 8.161369 4.367764 35 H 5.082275 6.128908 3.320838 10.942391 6.139610 36 H 6.881001 8.917285 3.349076 7.712244 8.181615 37 H 6.897217 9.108644 4.071672 5.633648 8.099668 38 H 8.084200 10.316627 5.833858 3.489412 9.120632 39 H 6.609816 8.654886 4.888183 3.492787 7.460651 40 H 5.103433 7.185776 2.519620 5.646647 6.187432 41 H 4.193216 4.530803 4.925958 10.705740 4.579146 42 H 7.131765 6.238983 8.278719 14.917993 7.133583 43 H 6.719504 6.099589 7.446000 14.697896 6.984771 44 H 3.257111 3.959038 4.083497 10.970531 4.115810 45 H 2.513528 4.184655 2.758888 9.213845 3.743953 46 H 5.629803 6.947293 2.986558 9.629687 6.653500 47 H 6.630699 7.912297 3.468106 10.536604 7.734315 48 H 6.079521 6.931704 4.176628 11.319185 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542524 1.564051 0.000000 15 C 5.880313 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965422 2.519398 1.503142 2.479291 17 C 7.204869 4.782277 4.812770 3.912264 4.670021 18 C 6.663252 4.379519 4.266003 3.667915 4.343602 19 C 10.363276 8.961948 8.923802 8.915197 9.256446 20 C 7.376892 5.359682 5.278816 4.930376 5.474306 21 C 8.370751 6.405251 6.525349 6.142857 6.763743 22 C 9.248909 7.484399 7.591492 7.340469 7.878833 23 C 9.245322 7.672715 7.624176 7.538423 7.927539 24 C 8.354827 6.826142 6.591791 6.594007 6.867162 25 C 7.378028 5.627176 5.336115 5.232287 5.557654 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712751 3.581059 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688087 5.080355 4.350369 5.121803 5.095512 30 C 4.360860 4.392169 3.848246 4.420255 4.636860 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372478 2.655411 1.921994 2.478138 3.071394 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124356 5.740323 5.872070 4.948581 5.669575 37 H 8.617767 6.560535 6.818332 6.309489 7.041291 38 H 10.089386 8.347559 8.554471 8.272141 8.857637 39 H 8.600557 7.281808 6.932467 7.069979 7.209786 40 H 6.823118 5.136212 4.616758 4.606906 4.785996 41 H 3.998270 3.821015 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172838 6.060028 43 H 5.011321 5.073067 4.697480 5.095205 5.350196 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217813 2.780724 2.167664 1.092422 47 H 6.834361 4.708494 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026441 2.501541 3.716230 1.402184 22 C 5.975472 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751542 10.288326 6.759538 27 C 4.869349 7.232395 6.549338 10.522923 7.366382 28 C 6.123719 8.524806 7.901937 11.858105 8.746119 29 C 6.573577 8.983549 8.547985 12.907242 9.543145 30 C 5.868355 8.212475 7.959490 12.726236 9.090408 31 C 4.526732 6.850625 6.606920 11.485194 7.761884 32 H 6.755057 7.924997 7.037806 8.875312 7.129675 33 H 5.723047 7.621172 7.213010 11.279472 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581931 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032569 2.684992 4.592127 2.151248 41 H 4.886709 7.129845 6.270821 9.758841 6.901163 42 H 7.638100 10.050519 9.624705 13.925188 10.613750 43 H 6.513482 8.772837 8.661213 13.620064 9.866844 44 H 3.380947 5.136996 5.004855 9.877481 6.125030 45 H 2.551099 3.918061 3.530352 8.123076 4.475494 46 H 2.764023 4.794088 4.184387 8.566098 5.079600 47 H 2.689796 4.480943 4.392633 9.427245 5.577714 48 H 3.434259 5.704080 5.399929 10.234579 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033081 9.074312 9.028009 7.919004 6.708066 27 C 8.699079 9.606972 9.361172 8.138775 7.053632 28 C 10.081882 10.990153 10.720332 9.476300 8.415459 29 C 10.842416 11.850345 11.706964 10.517729 9.375577 30 C 10.324199 11.431951 11.451328 10.356722 9.125747 31 C 8.970248 10.101701 10.182173 9.139718 7.877099 32 H 7.909175 8.356785 8.081529 7.312710 6.805638 33 H 9.096083 10.058683 10.111655 9.203598 8.147028 34 H 5.108804 6.001969 5.846327 4.728027 3.535694 35 H 6.800749 8.070123 8.398168 7.541139 6.166369 36 H 2.928609 4.249013 5.271978 5.285940 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251539 9.044784 8.667688 7.393274 6.409438 42 H 11.919869 12.916828 12.744682 11.534948 10.414675 43 H 11.054087 12.214052 12.316565 11.267967 10.004381 44 H 7.091785 8.249188 8.559225 7.780401 6.544196 45 H 5.418989 6.519030 6.815089 6.093746 4.902932 46 H 6.434925 7.421300 7.300134 6.144284 4.914802 47 H 6.773283 7.928649 8.083772 7.120480 5.809609 48 H 7.826722 8.928720 8.928247 7.816244 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615758 6.440150 7.206162 7.217678 33 H 3.136262 3.644273 4.052971 4.054655 3.593204 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995554 5.051513 4.098467 36 H 7.294992 8.308513 9.595730 10.023720 9.207850 37 H 8.336917 9.143979 10.513565 11.160288 10.517665 38 H 10.053606 10.631729 12.017036 12.847774 12.383292 39 H 8.141661 8.176606 9.460136 10.594211 10.575102 40 H 5.886767 6.115924 7.455466 8.464807 8.306994 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459631 4.486917 5.711447 6.133839 5.429305 46 H 3.321231 3.652120 4.734623 5.440580 5.223457 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479191 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999034 4.948871 0.000000 35 H 2.827374 7.117698 4.776947 3.481403 0.000000 36 H 7.848140 8.728331 8.546230 5.224234 5.204018 37 H 9.140591 8.371203 9.278421 5.638635 6.814378 38 H 11.037129 9.115542 10.903111 7.026483 8.939480 39 H 9.435236 7.361132 9.473784 5.014752 8.079269 40 H 7.117514 6.436825 7.552819 2.747185 5.623708 41 H 3.368710 5.271361 4.201144 3.168953 4.519356 42 H 3.389585 7.988528 4.821676 6.929527 6.058659 43 H 2.135534 8.008342 4.105456 6.553392 4.570352 44 H 2.801734 5.152644 2.686790 3.638924 2.562766 45 H 4.102391 4.592397 3.791106 2.551827 3.022911 46 H 4.247163 7.396653 6.232320 2.647495 3.061983 47 H 4.426494 8.581574 6.823093 3.881608 2.514063 48 H 3.065146 7.872434 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306540 0.000000 38 H 4.708948 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206863 8.807370 10.091277 7.329110 5.426649 42 H 11.086757 12.243485 13.919514 11.570068 9.483808 43 H 9.718843 11.164190 13.134075 11.538722 9.227526 44 H 6.028018 7.105966 9.058828 8.293842 6.098450 45 H 4.823551 5.523816 7.339850 6.663852 4.587454 46 H 5.805566 6.870561 8.446505 6.371697 4.036164 47 H 5.371642 6.958649 8.857612 7.540023 5.153690 48 H 6.700745 8.106604 9.918250 8.081838 5.696882 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396250 6.058945 4.762476 4.400701 47 H 4.892257 6.873381 5.985401 4.909551 4.820880 48 H 3.550006 5.132240 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898005849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2742 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3355 933. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000244 0.000000021 2 9 0.000000118 0.000000567 0.000000309 3 9 0.000000204 0.000001007 0.000000284 4 8 0.000000057 0.000000165 -0.000000258 5 7 -0.000000172 -0.000000109 0.000000521 6 7 0.000000089 -0.000000065 0.000000808 7 7 0.000000007 0.000000073 0.000000889 8 7 0.000000101 -0.000000184 -0.000000328 9 7 -0.000000418 -0.000001269 -0.000000654 10 6 0.000000084 -0.000000170 0.000000433 11 6 0.000000291 0.000000346 0.000000816 12 6 0.000000365 0.000000038 0.000000228 13 6 0.000000220 0.000000402 0.000000225 14 6 0.000000157 0.000000029 -0.000000155 15 6 -0.000000025 0.000000442 -0.000000285 16 6 -0.000000268 -0.000000017 -0.000000308 17 6 -0.000000147 -0.000000311 -0.000000522 18 6 -0.000000364 -0.000000505 0.000000095 19 6 -0.000000334 -0.000001152 -0.000000625 20 6 -0.000000213 -0.000000537 -0.000000439 21 6 -0.000000263 -0.000000816 -0.000000544 22 6 -0.000000231 -0.000001029 -0.000000544 23 6 -0.000000359 -0.000000933 -0.000000395 24 6 -0.000000330 -0.000000671 -0.000000560 25 6 -0.000000182 -0.000000539 -0.000000388 26 6 0.000000247 0.000000478 0.000000151 27 6 0.000000260 0.000000562 0.000000139 28 6 0.000000174 0.000000907 0.000000133 29 6 0.000000380 0.000000977 0.000000414 30 6 0.000000290 0.000000856 0.000000427 31 6 0.000000059 0.000000734 0.000000084 32 1 0.000000017 -0.000000219 0.000000776 33 1 0.000000173 0.000000389 0.000000785 34 1 -0.000000078 -0.000000068 0.000000169 35 1 0.000000103 0.000000386 -0.000000039 36 1 -0.000000128 -0.000000586 -0.000000453 37 1 -0.000000248 -0.000000872 -0.000000377 38 1 -0.000000346 -0.000001197 -0.000000502 39 1 -0.000000215 -0.000000677 -0.000000506 40 1 -0.000000125 -0.000000361 -0.000000450 41 1 0.000000114 0.000000544 0.000000156 42 1 0.000000356 0.000001178 0.000000461 43 1 0.000000292 0.000000984 0.000000463 44 1 0.000000102 0.000000149 0.000000398 45 1 -0.000000061 -0.000000064 0.000000358 46 1 0.000000086 0.000000385 -0.000000399 47 1 0.000000041 0.000000385 -0.000000502 48 1 0.000000121 0.000000612 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000063 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= -5.96D-11 DEPred=-1.53D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.23685164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 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0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000023 0.000004 NO Predicted change in Energy=-1.632594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691587 2 9 0 -2.003627 10.810988 2.800686 3 9 0 2.378690 9.373291 -0.043535 4 8 0 1.081967 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112955 10.926786 5.956970 7 7 0 2.706326 12.604628 4.562064 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762720 4.214043 11.975184 10 6 0 3.041599 11.794648 5.598154 11 6 0 1.484715 12.195790 4.270872 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055894 9.193765 4.179900 14 6 0 -1.351454 8.339802 4.376191 15 6 0 -1.360907 7.115040 3.454435 16 6 0 -1.473505 7.892413 5.806010 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979419 4.694995 11.263831 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364939 10.059890 22 6 0 0.815823 5.791419 10.910032 23 6 0 2.015230 5.285475 10.389867 24 6 0 2.268812 5.362935 9.014386 25 6 0 1.328921 5.935792 8.172657 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972500 28 6 0 1.292592 9.728449 0.660366 29 6 0 0.325420 10.512476 0.051787 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106960 32 1 0 3.993763 11.848187 6.108807 33 1 0 0.841420 12.589003 3.495940 34 1 0 0.910506 7.991734 5.326744 35 1 0 -2.211840 8.971959 4.139195 36 1 0 -2.733398 7.070414 8.955203 37 1 0 -1.028028 6.773307 10.479554 38 1 0 0.624576 5.739841 11.976436 39 1 0 3.197517 4.971896 8.612781 40 1 0 1.520092 5.989976 7.106787 41 1 0 1.956579 8.684923 2.416850 42 1 0 0.447561 10.832058 -0.976954 43 1 0 -1.582525 11.482807 0.372537 44 1 0 -0.939803 11.085917 4.832632 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477083 6.499360 3.636589 47 1 0 -2.252743 6.509392 3.634593 48 1 0 -1.361429 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240817 4.790533 0.000000 5 N 5.437629 3.888982 5.596778 2.839472 0.000000 6 N 5.918187 5.188621 6.204033 3.084470 1.348401 7 N 7.623482 5.338844 5.635639 4.481772 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368708 9 N 9.343694 12.686285 13.152300 9.015055 10.156662 10 C 7.200607 5.852156 6.175037 4.054930 2.080286 11 C 6.592676 4.030838 5.232572 3.793920 1.345090 12 C 4.083423 3.011657 5.823213 2.419772 1.444008 13 C 4.031020 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713128 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257998 17 C 1.713459 6.328852 9.522845 4.978924 5.913615 18 C 2.540977 6.344314 8.776015 4.075627 5.330349 19 C 8.184337 11.569828 12.251688 7.980682 9.156936 20 C 3.980199 7.628677 9.475719 4.753254 6.040092 21 C 4.696307 8.719649 10.832601 6.077250 7.038121 22 C 6.070202 9.945192 11.629832 6.963826 7.947075 23 C 6.760149 10.211668 11.211522 6.766883 7.989231 24 C 6.292575 9.302961 9.906612 5.608476 7.124733 25 C 4.977726 7.983200 8.967956 4.470125 6.101122 26 C 5.258974 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645977 3.656088 28 C 7.587224 4.076509 1.342097 4.031135 4.674180 29 C 7.832241 3.615248 2.350053 4.943555 5.149044 30 C 6.917969 2.342494 3.607040 4.794257 4.712977 31 C 5.597734 1.353304 4.065543 3.683144 3.682951 32 H 7.984186 6.927347 6.825312 4.780873 3.122297 33 H 6.780877 3.426224 5.023135 4.279769 2.135418 34 H 4.107566 4.777168 5.736215 0.976541 3.221733 35 H 2.841474 2.284072 6.223285 3.354712 4.114178 36 H 2.448495 7.238960 10.602546 6.042803 6.837488 37 H 4.420317 8.730388 11.362265 6.580460 7.292225 38 H 6.767612 10.808255 12.679061 7.986223 8.798249 39 H 7.118222 9.743066 9.745490 5.795163 7.449790 40 H 4.921007 7.362150 7.956828 3.617945 5.598910 41 H 6.556374 4.511176 2.589502 2.246677 3.767638 42 H 8.866002 4.503258 2.593942 5.987685 6.118056 43 H 7.358197 2.554325 4.507150 5.763673 5.444108 44 H 4.150886 2.310002 6.141864 3.358601 2.072824 45 H 3.490241 3.837739 6.765883 2.723384 2.041691 46 H 4.206340 4.649645 5.473412 2.616815 5.170675 47 H 3.463869 4.388756 6.571204 3.937270 5.953896 48 H 4.608623 3.471171 4.877812 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165235 11.245987 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932376 0.000000 11 C 2.201814 1.320710 5.656394 11.324929 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296248 4.405666 2.967810 10.007292 4.286083 14 C 4.603638 5.889725 2.476340 10.045962 5.720845 15 C 5.732347 6.921329 3.169733 10.357147 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012183 8.027276 2.305312 7.756420 7.328324 18 C 5.224957 7.352868 1.377459 6.859067 6.529219 19 C 8.230963 10.370658 6.482976 1.162281 9.083438 20 C 5.612495 7.850210 2.461055 5.390268 6.832286 21 C 6.527315 8.781612 3.730562 4.829838 7.703871 22 C 7.251715 9.502131 4.874919 3.508114 8.319188 23 C 7.175271 9.381412 5.086048 2.591316 8.147594 24 C 6.350474 8.512150 4.248104 3.509706 7.323577 25 C 5.516702 7.707593 2.867415 4.831874 6.624767 26 C 4.029907 4.367321 4.424533 11.343383 4.657592 27 C 4.405104 4.470036 5.182394 11.512812 4.780385 28 C 5.492087 5.049187 6.531705 12.827131 5.631159 29 C 6.183698 5.512569 7.205237 13.915915 6.307439 30 C 5.923182 5.425257 6.685440 13.785931 6.214363 31 C 4.914946 4.873025 5.359981 12.565624 5.439392 32 H 2.099874 2.149909 6.339076 9.630572 1.081780 33 H 3.230547 2.148194 6.152335 12.270758 3.145010 34 H 3.233822 5.008841 1.918664 8.161362 4.367766 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880999 8.917274 3.349076 7.712242 8.181611 37 H 6.897169 9.108589 4.071665 5.633649 8.099618 38 H 8.084160 10.316583 5.833854 3.489413 9.120591 39 H 6.609865 8.654950 4.888185 3.492786 7.460712 40 H 5.103495 7.185846 2.519625 5.646646 6.187502 41 H 4.193191 4.530800 4.925958 10.705731 4.579122 42 H 7.131747 6.238970 8.278719 14.917985 7.133559 43 H 6.719496 6.099579 7.445999 14.697891 6.984758 44 H 3.257114 3.959034 4.083494 10.970525 4.115810 45 H 2.513537 4.184656 2.758888 9.213840 3.743959 46 H 5.629793 6.947293 2.986556 9.629681 6.653491 47 H 6.630695 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564052 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363278 8.961941 8.923796 8.915193 9.256441 20 C 7.376890 5.359674 5.278812 4.930374 5.474305 21 C 8.370720 6.405223 6.525333 6.142852 6.763747 22 C 9.248882 7.484375 7.591477 7.340465 7.878835 23 C 9.245323 7.672708 7.624171 7.538420 7.927536 24 C 8.354857 6.826154 6.591796 6.594006 6.867152 25 C 7.378060 5.627191 5.336123 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095516 30 C 4.360861 4.392171 3.848247 4.420256 4.636861 31 C 3.670340 3.108361 2.562048 3.123347 3.615401 32 H 3.129561 4.454550 5.212136 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655411 1.921994 2.478138 3.071392 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124341 5.740312 5.872067 4.948582 5.669583 37 H 8.617710 6.560491 6.818307 6.309481 7.041299 38 H 10.089343 8.347525 8.554450 8.272135 8.857641 39 H 8.600611 7.281833 6.932481 7.069981 7.209773 40 H 6.823180 5.136248 4.616781 4.606909 4.785979 41 H 3.998279 3.821011 2.723475 3.860208 3.814031 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011320 5.073070 4.697481 5.095205 5.350196 44 H 2.725010 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288320 6.759535 27 C 4.869352 7.232395 6.549338 10.522916 7.366379 28 C 6.123722 8.524807 7.901937 11.858099 8.746117 29 C 6.573579 8.983549 8.547985 12.907235 9.543142 30 C 5.868356 8.212474 7.959489 12.726230 9.090405 31 C 4.526732 6.850622 6.606918 11.485190 7.761881 32 H 6.755062 7.924998 7.037812 8.875322 7.129681 33 H 5.723046 7.621155 7.213004 11.279473 8.074443 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118687 4.260687 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758833 6.901159 42 H 7.638102 10.050520 9.624705 13.925181 10.613748 43 H 6.513482 8.772836 8.661211 13.620059 9.866841 44 H 3.380942 5.136983 5.004847 9.877475 6.125022 45 H 2.551098 3.918049 3.530345 8.123071 4.475487 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427238 5.577712 48 H 3.434259 5.704086 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028004 7.919010 6.708074 27 C 8.699064 9.606958 9.361167 8.138781 7.053640 28 C 10.081868 10.990139 10.720327 9.476305 8.415466 29 C 10.842402 11.850331 11.706959 10.517734 9.375584 30 C 10.324185 11.431938 11.451323 10.356727 9.125754 31 C 8.970234 10.101689 10.182169 9.139724 7.877107 32 H 7.909152 8.356764 8.081539 7.312752 6.805680 33 H 9.096050 10.058655 10.111655 9.203627 8.147058 34 H 5.108788 6.001954 5.846321 4.728032 3.535702 35 H 6.800745 8.070119 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044768 8.667681 7.393279 6.409446 42 H 11.919855 12.916814 12.744677 11.534953 10.414682 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091757 8.249164 8.559218 7.780411 6.544208 45 H 5.418959 6.519005 6.815083 6.093760 4.902949 46 H 6.434931 7.421304 7.300130 6.144273 4.914791 47 H 6.773293 7.928656 8.083767 7.120463 5.809591 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615730 6.440118 7.206133 7.217659 33 H 3.136282 3.644301 4.053000 4.054678 3.593218 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294991 8.308513 9.595732 10.023721 9.207849 37 H 8.336894 9.143957 10.513543 11.160266 10.517643 38 H 10.053587 10.631709 12.017016 12.847754 12.383273 39 H 8.141675 8.176620 9.460149 10.594224 10.575115 40 H 5.886788 6.115946 7.455486 8.464825 8.307012 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044927 45 H 3.459633 4.486916 5.711447 6.133840 5.429307 46 H 3.321228 3.652120 4.734624 5.440580 5.223455 47 H 4.004871 4.723968 5.637176 5.958867 5.405158 48 H 2.663114 3.187380 3.925210 4.234870 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827372 7.117695 4.776943 3.481403 0.000000 36 H 7.848138 8.728332 8.546209 5.224231 5.204021 37 H 9.140568 8.371155 9.278363 5.638611 6.814370 38 H 11.037110 9.115503 10.903066 7.026463 8.939474 39 H 9.435249 7.361200 9.473835 5.014766 8.079271 40 H 7.117532 6.436898 7.552877 2.747213 5.623713 41 H 3.368710 5.271328 4.201173 3.168953 4.519356 42 H 3.389584 7.988496 4.821697 6.929528 6.058660 43 H 2.135534 8.008326 4.105463 6.553393 4.570351 44 H 2.801736 5.152646 2.686777 3.638923 2.562762 45 H 4.102394 4.592405 3.791100 2.551828 3.022912 46 H 4.247159 7.396639 6.232333 2.647490 3.061983 47 H 4.426496 8.581567 6.823103 3.881604 2.514066 48 H 3.065145 7.872423 5.721175 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807347 10.091255 7.329124 5.426672 42 H 11.086758 12.243464 13.919494 11.570081 9.483825 43 H 9.718842 11.164168 13.134056 11.538734 9.227543 44 H 6.028004 7.105921 9.058794 8.293865 6.098481 45 H 4.823537 5.523768 7.339814 6.663879 4.587494 46 H 5.805576 6.870572 8.446512 6.371681 4.036143 47 H 5.371654 6.958668 8.857625 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978337 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491012 6.396250 6.058943 4.762471 4.400700 47 H 4.892262 6.873387 5.985404 4.909550 4.820881 48 H 3.550014 5.132246 4.546219 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900333787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2360 2244. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000079 -0.000000457 2 9 0.000000210 0.000000533 0.000000333 3 9 0.000000326 0.000000930 0.000000224 4 8 0.000000023 0.000000141 0.000000306 5 7 0.000000266 0.000000166 0.000000571 6 7 0.000000027 -0.000000228 0.000000254 7 7 0.000000279 0.000000077 0.000000910 8 7 -0.000000146 -0.000000187 -0.000000171 9 7 -0.000000370 -0.000001304 -0.000000623 10 6 0.000000067 0.000000062 0.000000937 11 6 0.000000046 0.000000097 0.000000619 12 6 -0.000000211 0.000000103 0.000000425 13 6 -0.000000056 0.000000058 0.000000001 14 6 -0.000000053 0.000000455 -0.000000091 15 6 0.000000121 0.000000389 -0.000000383 16 6 0.000000150 0.000000007 -0.000000135 17 6 -0.000000177 -0.000000502 -0.000000192 18 6 -0.000000024 -0.000000288 -0.000000681 19 6 -0.000000376 -0.000001122 -0.000000558 20 6 -0.000000180 -0.000000644 -0.000000305 21 6 -0.000000266 -0.000000851 -0.000000303 22 6 -0.000000418 -0.000000991 -0.000000418 23 6 -0.000000233 -0.000000973 -0.000000633 24 6 -0.000000114 -0.000000751 -0.000000442 25 6 -0.000000184 -0.000000511 -0.000000496 26 6 0.000000049 0.000000551 0.000000244 27 6 0.000000117 0.000000679 0.000000195 28 6 0.000000301 0.000000834 0.000000386 29 6 0.000000203 0.000001012 0.000000337 30 6 0.000000260 0.000000912 0.000000331 31 6 0.000000332 0.000000581 0.000000480 32 1 0.000000060 -0.000000211 0.000000773 33 1 0.000000176 0.000000323 0.000000752 34 1 0.000000063 0.000000111 -0.000000340 35 1 0.000000033 0.000000236 -0.000000024 36 1 -0.000000224 -0.000000545 -0.000000397 37 1 -0.000000264 -0.000000912 -0.000000399 38 1 -0.000000363 -0.000001215 -0.000000496 39 1 -0.000000243 -0.000000640 -0.000000546 40 1 -0.000000149 -0.000000314 -0.000000394 41 1 0.000000171 0.000000499 0.000000058 42 1 0.000000335 0.000001194 0.000000407 43 1 0.000000309 0.000000985 0.000000461 44 1 0.000000065 0.000000154 0.000000418 45 1 0.000000058 -0.000000162 0.000000207 46 1 -0.000000006 0.000000324 -0.000000415 47 1 0.000000029 0.000000416 -0.000000473 48 1 0.000000101 0.000000600 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001304 RMS 0.000000464 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 0.000000054 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= 4.05D-11 DEPred=-1.63D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.69561344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 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 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.074273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003625 10.810995 2.800690 3 9 0 2.378679 9.373280 -0.043543 4 8 0 1.081967 8.428588 4.470357 5 7 0 1.113429 11.198613 5.093699 6 7 0 2.112955 10.926789 5.956975 7 7 0 2.706339 12.604619 4.562062 8 7 0 -0.487936 7.381316 6.489933 9 7 0 3.762719 4.214046 11.975190 10 6 0 3.041603 11.794648 5.598161 11 6 0 1.484729 12.195781 4.270863 12 6 0 -0.111028 10.433432 5.112740 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339806 4.376193 15 6 0 -1.360911 7.115043 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183348 7.278044 8.048580 18 6 0 -0.863625 7.033493 7.768710 19 6 0 2.979419 4.694997 11.263835 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114485 6.364918 10.059888 22 6 0 0.815812 5.791398 10.910031 23 6 0 2.015230 5.285476 10.389870 24 6 0 2.268824 5.362958 9.014392 25 6 0 1.328932 5.935814 8.172662 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972496 28 6 0 1.292585 9.728443 0.660362 29 6 0 0.325413 10.512472 0.051784 30 6 0 -0.793239 10.871532 0.796050 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993763 11.848188 6.108820 33 1 0 0.841441 12.588988 3.495923 34 1 0 0.910508 7.991736 5.326742 35 1 0 -2.211841 8.971963 4.139198 36 1 0 -2.733399 7.070409 8.955201 37 1 0 -1.028048 6.773267 10.479550 38 1 0 0.624556 5.739803 11.976433 39 1 0 3.197538 4.971937 8.612790 40 1 0 1.520112 5.990015 7.106795 41 1 0 1.956573 8.684917 2.416843 42 1 0 0.447551 10.832053 -0.976958 43 1 0 -1.582528 11.482811 0.372539 44 1 0 -0.939799 11.085922 4.832631 45 1 0 -0.256295 10.108688 6.144612 46 1 0 -0.477090 6.499360 3.636592 47 1 0 -2.252750 6.509399 3.634597 48 1 0 -1.361433 7.422667 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437635 3.888980 5.596781 2.839468 0.000000 6 N 5.918188 5.188619 6.204048 3.084473 1.348401 7 N 7.623488 5.338846 5.635646 4.481766 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368706 9 N 9.343695 12.686287 13.152308 9.015060 10.156663 10 C 7.200610 5.852156 6.175056 4.054932 2.080287 11 C 6.592684 4.030838 5.232567 3.793910 1.345090 12 C 4.083428 3.011652 5.823214 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713122 3.807955 5.596431 2.953836 5.048275 16 C 1.735386 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522844 4.978926 5.913621 18 C 2.540977 6.344315 8.776015 4.075629 5.330351 19 C 8.184338 11.569830 12.251695 7.980688 9.156938 20 C 3.980199 7.628679 9.475721 4.753258 6.040095 21 C 4.696307 8.719656 10.832610 6.077260 7.038140 22 C 6.070202 9.945199 11.629842 6.963836 7.947091 23 C 6.760150 10.211670 11.211528 6.766888 7.989233 24 C 6.292577 9.302957 9.906611 5.608473 7.124720 25 C 4.977727 7.983195 8.967953 4.470121 6.101107 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645977 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832239 3.615248 2.350053 4.943555 5.149046 30 C 6.917968 2.342494 3.607040 4.794257 4.712977 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984186 6.927348 6.825337 4.780877 3.122297 33 H 6.780888 3.426224 5.023117 4.279755 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223284 3.354712 4.114179 36 H 2.448494 7.238961 10.602545 6.042805 6.837496 37 H 4.420316 8.730400 11.362278 6.580475 7.292256 38 H 6.767612 10.808264 12.679075 7.986236 8.798274 39 H 7.118224 9.743058 9.745484 5.795156 7.449765 40 H 4.921009 7.362140 7.956818 3.617930 5.598878 41 H 6.556372 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987685 6.118058 43 H 7.358196 2.554325 4.507151 5.763673 5.444108 44 H 4.150894 2.309998 6.141866 3.358601 2.072825 45 H 3.490248 3.837735 6.765884 2.723382 2.041690 46 H 4.206332 4.649649 5.473411 2.616820 5.170676 47 H 3.463860 4.388757 6.571199 3.937273 5.953895 48 H 4.608617 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165236 11.245982 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932372 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369589 10.038919 3.468086 13 C 3.296252 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169735 10.357152 6.773210 16 C 4.700307 6.420540 1.303961 8.888598 5.971330 17 C 6.012185 8.027281 2.305312 7.756420 7.328326 18 C 5.224956 7.352868 1.377458 6.859068 6.529217 19 C 8.230963 10.370654 6.482978 1.162281 9.083434 20 C 5.612495 7.850209 2.461056 5.390269 6.832284 21 C 6.527331 8.781629 3.730564 4.829838 7.703886 22 C 7.251729 9.502146 4.874922 3.508114 8.319202 23 C 7.175271 9.381409 5.086049 2.591316 8.147590 24 C 6.350457 8.512128 4.248104 3.509707 7.323555 25 C 5.516683 7.707571 2.867414 4.831875 6.624744 26 C 4.029914 4.367323 4.424533 11.343388 4.657600 27 C 4.405116 4.470039 5.182393 11.512818 4.780399 28 C 5.492099 5.049193 6.531705 12.827138 5.631175 29 C 6.183708 5.512575 7.205237 13.915921 6.307452 30 C 5.923188 5.425263 6.685441 13.785935 6.214372 31 C 4.914949 4.873028 5.359981 12.565628 5.439398 32 H 2.099875 2.149909 6.339071 9.630566 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233822 5.008835 1.918665 8.161367 4.367765 35 H 5.082275 6.128907 3.320838 10.942390 6.139609 36 H 6.881001 8.917281 3.349076 7.712243 8.181613 37 H 6.897198 9.108622 4.071669 5.633649 8.099648 38 H 8.084184 10.316609 5.833856 3.489412 9.120615 39 H 6.609836 8.654912 4.888184 3.492787 7.460676 40 H 5.103458 7.185804 2.519622 5.646647 6.187460 41 H 4.193207 4.530803 4.925958 10.705739 4.579138 42 H 7.131758 6.238978 8.278719 14.917992 7.133574 43 H 6.719500 6.099584 7.445999 14.697895 6.984766 44 H 3.257112 3.959037 4.083496 10.970529 4.115810 45 H 2.513532 4.184655 2.758887 9.213843 3.743955 46 H 5.629799 6.947295 2.986557 9.629686 6.653497 47 H 6.630697 7.912297 3.468105 10.536603 7.734313 48 H 6.079518 6.931704 4.176628 11.319184 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912265 4.670023 18 C 6.663251 4.379516 4.266002 3.667915 4.343603 19 C 10.363277 8.961946 8.923801 8.915196 9.256445 20 C 7.376892 5.359679 5.278815 4.930376 5.474307 21 C 8.370739 6.405239 6.525343 6.142856 6.763745 22 C 9.248898 7.484390 7.591487 7.340468 7.878835 23 C 9.245322 7.672713 7.624175 7.538422 7.927539 24 C 8.354840 6.826148 6.591794 6.594008 6.867159 25 C 7.378042 5.627182 5.336119 5.232288 5.557651 26 C 3.298284 2.514117 1.523572 2.534598 2.995490 27 C 3.712755 3.581059 2.532266 3.619929 3.662258 28 C 4.377259 4.721315 3.806759 4.767248 4.655938 29 C 4.688088 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372482 2.655411 1.921994 2.478138 3.071393 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124350 5.740318 5.872069 4.948581 5.669578 37 H 8.617744 6.560517 6.818322 6.309486 7.041294 38 H 10.089369 8.347545 8.554463 8.272139 8.857639 39 H 8.600579 7.281819 6.932474 7.069981 7.209782 40 H 6.823144 5.136227 4.616768 4.606908 4.785990 41 H 3.998274 3.821013 2.723476 3.860207 3.814028 42 H 5.520427 6.128241 5.434207 6.172838 6.060030 43 H 5.011319 5.073068 4.697480 5.095205 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240982 5.751542 10.288325 6.759537 27 C 4.869350 7.232395 6.549338 10.522922 7.366382 28 C 6.123720 8.524807 7.901937 11.858104 8.746119 29 C 6.573578 8.983549 8.547985 12.907241 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090408 31 C 4.526732 6.850624 6.606919 11.485193 7.761883 32 H 6.755059 7.924997 7.037808 8.875316 7.129677 33 H 5.723046 7.621165 7.213008 11.279473 8.074445 34 H 2.433735 4.182069 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270821 9.758839 6.901163 42 H 7.638101 10.050519 9.624705 13.925187 10.613750 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380945 5.136991 5.004852 9.877479 6.125027 45 H 2.551098 3.918057 3.530349 8.123074 4.475491 46 H 2.764024 4.794091 4.184389 8.566097 5.079600 47 H 2.689796 4.480946 4.392634 9.427244 5.577714 48 H 3.434259 5.704082 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033075 9.074307 9.028008 7.919007 6.708070 27 C 8.699074 9.606968 9.361171 8.138779 7.053636 28 C 10.081877 10.990148 10.720331 9.476303 8.415463 29 C 10.842411 11.850340 11.706963 10.517732 9.375581 30 C 10.324193 11.431946 11.451327 10.356725 9.125751 31 C 8.970243 10.101696 10.182172 9.139721 7.877103 32 H 7.909166 8.356776 8.081533 7.312727 6.805655 33 H 9.096070 10.058672 10.111655 9.203610 8.147041 34 H 5.108799 6.001964 5.846326 4.728030 3.535698 35 H 6.800747 8.070121 8.398168 7.541140 6.166370 36 H 2.928612 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251534 9.044779 8.667687 7.393278 6.409443 42 H 11.919864 12.916823 12.744682 11.534952 10.414679 43 H 11.054082 12.214047 12.316564 11.267970 10.004384 44 H 7.091773 8.249178 8.559222 7.780406 6.544201 45 H 5.418977 6.519019 6.815086 6.093752 4.902939 46 H 6.434928 7.421302 7.300133 6.144281 4.914798 47 H 6.773288 7.928653 8.083771 7.120474 5.809603 48 H 7.826723 8.928721 8.928246 7.816242 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440138 7.206151 7.217670 33 H 3.136270 3.644284 4.052982 4.054664 3.593209 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098467 36 H 7.294992 8.308513 9.595731 10.023720 9.207849 37 H 8.336908 9.143971 10.513557 11.160279 10.517656 38 H 10.053599 10.631722 12.017029 12.847767 12.383284 39 H 8.141668 8.176613 9.460143 10.594218 10.575109 40 H 5.886777 6.115934 7.455475 8.464816 8.307002 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711447 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948878 0.000000 35 H 2.827374 7.117697 4.776946 3.481403 0.000000 36 H 7.848139 8.728332 8.546222 5.224234 5.204019 37 H 9.140581 8.371183 9.278397 5.638626 6.814375 38 H 11.037121 9.115526 10.903093 7.026476 8.939478 39 H 9.435242 7.361160 9.473805 5.014759 8.079271 40 H 7.117522 6.436854 7.552843 2.747198 5.623711 41 H 3.368710 5.271349 4.201156 3.168953 4.519356 42 H 3.389585 7.988516 4.821684 6.929528 6.058659 43 H 2.135534 8.008336 4.105458 6.553392 4.570352 44 H 2.801734 5.152645 2.686785 3.638924 2.562765 45 H 4.102391 4.592400 3.791104 2.551827 3.022911 46 H 4.247162 7.396648 6.232326 2.647494 3.061983 47 H 4.426495 8.581571 6.823097 3.881607 2.514064 48 H 3.065147 7.872430 5.721165 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206863 8.807362 10.091270 7.329118 5.426660 42 H 11.086757 12.243477 13.919507 11.570076 9.483817 43 H 9.718842 11.164181 13.134067 11.538728 9.227534 44 H 6.028012 7.105947 9.058814 8.293852 6.098463 45 H 4.823546 5.523796 7.339835 6.663863 4.587470 46 H 5.805569 6.870565 8.446508 6.371692 4.036157 47 H 5.371646 6.958657 8.857618 7.540015 5.153679 48 H 6.700747 8.106606 9.918252 8.081835 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762474 4.400701 47 H 4.892259 6.873383 5.985403 4.909550 4.820881 48 H 3.550008 5.132243 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898639063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2371 2263. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3291 3008. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000191 -0.000000115 2 9 0.000000147 0.000000557 0.000000309 3 9 0.000000234 0.000000992 0.000000265 4 8 0.000000058 0.000000186 -0.000000171 5 7 -0.000000025 -0.000000047 0.000000530 6 7 0.000000024 -0.000000088 0.000000674 7 7 0.000000082 0.000000103 0.000000885 8 7 0.000000020 -0.000000173 -0.000000318 9 7 -0.000000384 -0.000001294 -0.000000627 10 6 0.000000090 -0.000000137 0.000000541 11 6 0.000000203 0.000000272 0.000000790 12 6 0.000000223 0.000000071 0.000000275 13 6 0.000000141 0.000000329 0.000000154 14 6 0.000000114 0.000000111 -0.000000131 15 6 0.000000008 0.000000425 -0.000000301 16 6 -0.000000201 -0.000000026 -0.000000240 17 6 -0.000000167 -0.000000353 -0.000000435 18 6 -0.000000245 -0.000000450 -0.000000110 19 6 -0.000000522 -0.000001032 -0.000000764 20 6 -0.000000190 -0.000000565 -0.000000430 21 6 -0.000000249 -0.000000834 -0.000000431 22 6 -0.000000147 -0.000001068 -0.000000560 23 6 -0.000000270 -0.000000979 -0.000000411 24 6 -0.000000317 -0.000000701 -0.000000392 25 6 -0.000000143 -0.000000557 -0.000000406 26 6 0.000000208 0.000000489 0.000000173 27 6 0.000000215 0.000000594 0.000000165 28 6 0.000000207 0.000000881 0.000000199 29 6 0.000000348 0.000000991 0.000000388 30 6 0.000000273 0.000000873 0.000000410 31 6 0.000000117 0.000000686 0.000000186 32 1 0.000000039 -0.000000216 0.000000777 33 1 0.000000183 0.000000372 0.000000788 34 1 -0.000000050 -0.000000056 0.000000101 35 1 0.000000092 0.000000348 -0.000000033 36 1 -0.000000167 -0.000000582 -0.000000417 37 1 -0.000000268 -0.000000866 -0.000000380 38 1 -0.000000360 -0.000001185 -0.000000525 39 1 -0.000000252 -0.000000661 -0.000000529 40 1 -0.000000138 -0.000000355 -0.000000443 41 1 0.000000125 0.000000536 0.000000131 42 1 0.000000351 0.000001182 0.000000447 43 1 0.000000295 0.000000984 0.000000459 44 1 0.000000100 0.000000147 0.000000414 45 1 -0.000000023 -0.000000089 0.000000308 46 1 0.000000059 0.000000373 -0.000000407 47 1 0.000000042 0.000000393 -0.000000499 48 1 0.000000117 0.000000610 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000460 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 0.000000047 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= 7.28D-11 DEPred=-7.07D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.99834977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. 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 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000020 0.000004 NO Predicted change in Energy=-1.187298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691586 2 9 0 -2.003628 10.810985 2.800686 3 9 0 2.378694 9.373297 -0.043533 4 8 0 1.081967 8.428585 4.470358 5 7 0 1.113421 11.198614 5.093704 6 7 0 2.112956 10.926784 5.956967 7 7 0 2.706320 12.604632 4.562067 8 7 0 -0.487939 7.381309 6.489930 9 7 0 3.762718 4.214043 11.975185 10 6 0 3.041597 11.794649 5.598153 11 6 0 1.484709 12.195793 4.270876 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055894 9.193764 4.179900 14 6 0 -1.351453 8.339800 4.376190 15 6 0 -1.360905 7.115038 3.454434 16 6 0 -1.473504 7.892410 5.806008 17 6 0 -2.183347 7.278049 8.048581 18 6 0 -0.863626 7.033492 7.768709 19 6 0 2.979418 4.694994 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059891 22 6 0 0.815828 5.791430 10.910033 23 6 0 2.015229 5.285474 10.389867 24 6 0 2.268807 5.362922 9.014384 25 6 0 1.328916 5.935780 8.172655 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972501 28 6 0 1.292595 9.728452 0.660368 29 6 0 0.325422 10.512479 0.051788 30 6 0 -0.793235 10.871531 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993762 11.848187 6.108803 33 1 0 0.841412 12.589008 3.495947 34 1 0 0.910507 7.991732 5.326743 35 1 0 -2.211840 8.971956 4.139193 36 1 0 -2.733396 7.070416 8.955204 37 1 0 -1.028018 6.773328 10.479556 38 1 0 0.624586 5.739861 11.976439 39 1 0 3.197508 4.971875 8.612779 40 1 0 1.520083 5.989955 7.106784 41 1 0 1.956581 8.684926 2.416851 42 1 0 0.447563 10.832062 -0.976952 43 1 0 -1.582525 11.482808 0.372538 44 1 0 -0.939805 11.085914 4.832633 45 1 0 -0.256300 10.108682 6.144615 46 1 0 -0.477081 6.499359 3.636589 47 1 0 -2.252741 6.509390 3.634591 48 1 0 -1.361427 7.422662 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790532 0.000000 5 N 5.437627 3.888982 5.596776 2.839473 0.000000 6 N 5.918186 5.188620 6.204027 3.084468 1.348401 7 N 7.623479 5.338843 5.635638 4.481774 2.190172 8 N 2.553851 5.260277 7.407546 2.764066 4.368709 9 N 9.343694 12.686285 13.152301 9.015055 10.156662 10 C 7.200606 5.852154 6.175031 4.054930 2.080286 11 C 6.592672 4.030837 5.232573 3.793923 1.345091 12 C 4.083420 3.011657 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002382 5.875038 2.436860 3.842297 15 C 3.713130 3.807953 5.596437 2.953833 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522846 4.978924 5.913612 18 C 2.540977 6.344313 8.776016 4.075626 5.330347 19 C 8.184336 11.569828 12.251689 7.980682 9.156936 20 C 3.980199 7.628676 9.475719 4.753254 6.040091 21 C 4.696307 8.719645 10.832598 6.077246 7.038112 22 C 6.070203 9.945189 11.629830 6.963823 7.947067 23 C 6.760149 10.211668 11.211523 6.766883 7.989232 24 C 6.292574 9.302964 9.906616 5.608480 7.124742 25 C 4.977725 7.983203 8.967960 4.470130 6.101131 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.418000 3.622422 2.346361 2.645977 3.656087 28 C 7.587224 4.076509 1.342097 4.031135 4.674179 29 C 7.832240 3.615248 2.350053 4.943555 5.149042 30 C 6.917968 2.342494 3.607040 4.794257 4.712976 31 C 5.597732 1.353304 4.065543 3.683144 3.682950 32 H 7.984184 6.927345 6.825304 4.780872 3.122297 33 H 6.780873 3.426223 5.023142 4.279774 2.135419 34 H 4.107566 4.777168 5.736215 0.976541 3.221734 35 H 2.841473 2.284071 6.223285 3.354712 4.114178 36 H 2.448495 7.238958 10.602547 6.042802 6.837485 37 H 4.420317 8.730380 11.362259 6.580454 7.292210 38 H 6.767612 10.808249 12.679057 7.986218 8.798237 39 H 7.118222 9.743071 9.745497 5.795170 7.449804 40 H 4.921006 7.362156 7.956836 3.617955 5.598927 41 H 6.556374 4.511176 2.589502 2.246676 3.767637 42 H 8.866001 4.503258 2.593942 5.987684 6.118054 43 H 7.358196 2.554325 4.507150 5.763673 5.444107 44 H 4.150882 2.310003 6.141864 3.358601 2.072824 45 H 3.490238 3.837740 6.765882 2.723384 2.041691 46 H 4.206341 4.649646 5.473415 2.616814 5.170675 47 H 3.463872 4.388756 6.571206 3.937270 5.953896 48 H 4.608624 3.471171 4.877814 3.353229 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165236 11.245990 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932379 0.000000 11 C 2.201814 1.320710 5.656395 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296246 4.405667 2.967810 10.007292 4.286082 14 C 4.603637 5.889726 2.476340 10.045962 5.720845 15 C 5.732346 6.921330 3.169733 10.357146 6.773206 16 C 4.700309 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230964 10.370660 6.482976 1.162281 9.083440 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527306 8.781603 3.730561 4.829838 7.703862 22 C 7.251707 9.502124 4.874919 3.508114 8.319180 23 C 7.175272 9.381414 5.086048 2.591316 8.147596 24 C 6.350484 8.512162 4.248105 3.509706 7.323589 25 C 5.516712 7.707605 2.867416 4.831874 6.624779 26 C 4.029904 4.367321 4.424533 11.343383 4.657590 27 C 4.405099 4.470036 5.182394 11.512812 4.780381 28 C 5.492081 5.049186 6.531706 12.827132 5.631154 29 C 6.183693 5.512567 7.205238 13.915915 6.307435 30 C 5.923179 5.425256 6.685440 13.785931 6.214360 31 C 4.914944 4.873024 5.359981 12.565624 5.439390 32 H 2.099874 2.149909 6.339078 9.630575 1.081780 33 H 3.230547 2.148194 6.152336 12.270760 3.145010 34 H 3.233820 5.008844 1.918664 8.161362 4.367767 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880997 8.917271 3.349076 7.712241 8.181609 37 H 6.897153 9.108571 4.071663 5.633649 8.099601 38 H 8.084148 10.316570 5.833853 3.489413 9.120578 39 H 6.609881 8.654970 4.888187 3.492785 7.460732 40 H 5.103514 7.185867 2.519627 5.646646 6.187523 41 H 4.193186 4.530801 4.925959 10.705731 4.579118 42 H 7.131742 6.238968 8.278719 14.917985 7.133554 43 H 6.719493 6.099577 7.445999 14.697891 6.984755 44 H 3.257115 3.959033 4.083493 10.970524 4.115810 45 H 2.513538 4.184656 2.758888 9.213838 3.743960 46 H 5.629791 6.947296 2.986555 9.629681 6.653490 47 H 6.630694 7.912299 3.468102 10.536596 7.734310 48 H 6.079512 6.931705 4.176626 11.319179 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663248 4.379510 4.266000 3.667915 4.343605 19 C 10.363280 8.961940 8.923796 8.915193 9.256441 20 C 7.376890 5.359673 5.278811 4.930374 5.474306 21 C 8.370711 6.405215 6.525329 6.142851 6.763749 22 C 9.248875 7.484369 7.591474 7.340464 7.878836 23 C 9.245324 7.672707 7.624171 7.538420 7.927535 24 C 8.354867 6.826159 6.591800 6.594007 6.867151 25 C 7.378071 5.627197 5.336127 5.232288 5.557643 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655942 29 C 4.688091 5.080355 4.350369 5.121805 5.095517 30 C 4.360861 4.392171 3.848247 4.420256 4.636862 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129561 4.454550 5.212135 6.624354 7.623702 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372493 2.655411 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124336 5.740308 5.872066 4.948583 5.669585 37 H 8.617694 6.560478 6.818299 6.309479 7.041301 38 H 10.089330 8.347515 8.554444 8.272134 8.857643 39 H 8.600628 7.281843 6.932488 7.069982 7.209770 40 H 6.823199 5.136260 4.616789 4.606911 4.785975 41 H 3.998282 3.821010 2.723475 3.860209 3.814032 42 H 5.520429 6.128240 5.434207 6.172841 6.060034 43 H 5.011319 5.073070 4.697481 5.095206 5.350197 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058078 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869352 7.232395 6.549338 10.522916 7.366379 28 C 6.123722 8.524807 7.901937 11.858099 8.746117 29 C 6.573579 8.983549 8.547985 12.907235 9.543142 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526732 6.850621 6.606918 11.485189 7.761880 32 H 6.755062 7.924997 7.037812 8.875324 7.129682 33 H 5.723046 7.621150 7.213003 11.279475 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118687 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758833 6.901160 42 H 7.638102 10.050520 9.624704 13.925181 10.613748 43 H 6.513482 8.772835 8.661211 13.620059 9.866841 44 H 3.380941 5.136979 5.004844 9.877473 6.125020 45 H 2.551098 3.918045 3.530342 8.123069 4.475485 46 H 2.764025 4.794098 4.184392 8.566093 5.079600 47 H 2.689797 4.480955 4.392636 9.427238 5.577713 48 H 3.434259 5.704087 5.399931 10.234574 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033062 9.074295 9.028004 7.919013 6.708078 27 C 8.699061 9.606955 9.361167 8.138785 7.053644 28 C 10.081865 10.990136 10.720327 9.476309 8.415470 29 C 10.842399 11.850328 11.706959 10.517737 9.375588 30 C 10.324181 11.431935 11.451323 10.356730 9.125757 31 C 8.970231 10.101685 10.182169 9.139727 7.877110 32 H 7.909143 8.356757 8.081541 7.312765 6.805693 33 H 9.096041 10.058648 10.111656 9.203636 8.147067 34 H 5.108785 6.001952 5.846321 4.728035 3.535707 35 H 6.800743 8.070117 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044766 8.667682 7.393284 6.409450 42 H 11.919852 12.916811 12.744677 11.534957 10.414686 43 H 11.054070 12.214036 12.316561 11.267975 10.004391 44 H 7.091749 8.249158 8.559216 7.780416 6.544213 45 H 5.418951 6.518998 6.815082 6.093765 4.902955 46 H 6.434933 7.421305 7.300130 6.144271 4.914788 47 H 6.773297 7.928659 8.083767 7.120460 5.809588 48 H 7.826725 8.928722 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615725 6.440111 7.206127 7.217654 33 H 3.136287 3.644308 4.053006 4.054683 3.593221 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995556 5.051513 4.098466 36 H 7.294990 8.308513 9.595732 10.023720 9.207848 37 H 8.336887 9.143950 10.513537 11.160259 10.517636 38 H 10.053581 10.631704 12.017011 12.847749 12.383268 39 H 8.141681 8.176627 9.460156 10.594230 10.575121 40 H 5.886796 6.115954 7.455494 8.464832 8.307019 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044927 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321229 3.652122 4.734626 5.440582 5.223456 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187381 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999033 4.948892 0.000000 35 H 2.827372 7.117695 4.776943 3.481403 0.000000 36 H 7.848137 8.728331 8.546204 5.224231 5.204021 37 H 9.140561 8.371139 9.278346 5.638606 6.814367 38 H 11.037104 9.115490 10.903053 7.026459 8.939473 39 H 9.435255 7.361222 9.473852 5.014772 8.079273 40 H 7.117539 6.436920 7.552896 2.747224 5.623715 41 H 3.368710 5.271323 4.201179 3.168953 4.519357 42 H 3.389584 7.988490 4.821701 6.929528 6.058660 43 H 2.135534 8.008322 4.105464 6.553393 4.570351 44 H 2.801736 5.152646 2.686774 3.638923 2.562762 45 H 4.102394 4.592406 3.791099 2.551828 3.022913 46 H 4.247160 7.396638 6.232338 2.647490 3.061983 47 H 4.426496 8.581567 6.823105 3.881604 2.514066 48 H 3.065146 7.872420 5.721179 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306562 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299080 4.957621 2.473512 0.000000 41 H 8.206863 8.807341 10.091251 7.329132 5.426681 42 H 11.086758 12.243457 13.919489 11.570088 9.483833 43 H 9.718841 11.164161 13.134051 11.538740 9.227549 44 H 6.028000 7.105908 9.058784 8.293873 6.098492 45 H 4.823533 5.523753 7.339804 6.663888 4.587506 46 H 5.805578 6.870574 8.446514 6.371677 4.036138 47 H 5.371657 6.958675 8.857629 7.539994 5.153652 48 H 6.700753 8.106611 9.918254 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978337 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491014 6.396253 6.058944 4.762471 4.400699 47 H 4.892263 6.873389 5.985405 4.909550 4.820882 48 H 3.550015 5.132248 4.546221 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900795702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000071 -0.000000467 2 9 0.000000217 0.000000530 0.000000337 3 9 0.000000308 0.000000934 0.000000231 4 8 0.000000048 0.000000173 0.000000233 5 7 0.000000301 0.000000224 0.000000482 6 7 -0.000000025 -0.000000246 0.000000309 7 7 0.000000192 0.000000123 0.000000819 8 7 -0.000000140 -0.000000221 -0.000000081 9 7 -0.000000359 -0.000001314 -0.000000613 10 6 0.000000103 0.000000020 0.000000966 11 6 0.000000052 0.000000067 0.000000664 12 6 -0.000000221 0.000000110 0.000000415 13 6 -0.000000037 0.000000100 0.000000023 14 6 -0.000000028 0.000000422 -0.000000097 15 6 0.000000124 0.000000384 -0.000000384 16 6 0.000000054 0.000000036 -0.000000164 17 6 -0.000000072 -0.000000528 -0.000000198 18 6 -0.000000010 -0.000000308 -0.000000607 19 6 -0.000000315 -0.000001153 -0.000000504 20 6 -0.000000188 -0.000000626 -0.000000387 21 6 -0.000000258 -0.000000843 -0.000000366 22 6 -0.000000459 -0.000000972 -0.000000403 23 6 -0.000000261 -0.000000960 -0.000000650 24 6 -0.000000144 -0.000000727 -0.000000520 25 6 -0.000000254 -0.000000485 -0.000000452 26 6 0.000000052 0.000000534 0.000000257 27 6 0.000000140 0.000000670 0.000000183 28 6 0.000000297 0.000000842 0.000000359 29 6 0.000000217 0.000001008 0.000000344 30 6 0.000000271 0.000000913 0.000000318 31 6 0.000000286 0.000000600 0.000000464 32 1 0.000000085 -0.000000205 0.000000783 33 1 0.000000213 0.000000304 0.000000786 34 1 0.000000037 0.000000071 -0.000000262 35 1 0.000000029 0.000000248 -0.000000027 36 1 -0.000000228 -0.000000544 -0.000000415 37 1 -0.000000270 -0.000000916 -0.000000387 38 1 -0.000000365 -0.000001221 -0.000000486 39 1 -0.000000222 -0.000000644 -0.000000547 40 1 -0.000000136 -0.000000318 -0.000000385 41 1 0.000000165 0.000000499 0.000000060 42 1 0.000000333 0.000001190 0.000000419 43 1 0.000000311 0.000000983 0.000000462 44 1 0.000000074 0.000000144 0.000000431 45 1 0.000000065 -0.000000172 0.000000201 46 1 -0.000000003 0.000000327 -0.000000414 47 1 0.000000022 0.000000414 -0.000000471 48 1 0.000000101 0.000000607 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000051 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= -9.32D-11 DEPred=-1.19D-11 R= 7.85D+00 Trust test= 7.85D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.76072635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 -0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52880 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65787 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 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3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.916086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974930 6.691585 2 9 0 -2.003625 10.810993 2.800690 3 9 0 2.378681 9.373283 -0.043542 4 8 0 1.081967 8.428588 4.470357 5 7 0 1.113428 11.198613 5.093699 6 7 0 2.112955 10.926790 5.956973 7 7 0 2.706335 12.604623 4.562062 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762717 4.214043 11.975190 10 6 0 3.041601 11.794650 5.598159 11 6 0 1.484725 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112741 13 6 0 -0.055894 9.193767 4.179899 14 6 0 -1.351453 8.339805 4.376192 15 6 0 -1.360909 7.115042 3.454437 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033493 7.768710 19 6 0 2.979417 4.694995 11.263835 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114482 6.364924 10.059889 22 6 0 0.815814 5.791404 10.910032 23 6 0 2.015229 5.285475 10.389870 24 6 0 2.268820 5.362949 9.014391 25 6 0 1.328929 5.935806 8.172662 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325414 10.512474 0.051785 30 6 0 -0.793238 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993762 11.848191 6.108817 33 1 0 0.841436 12.588992 3.495926 34 1 0 0.910508 7.991736 5.326741 35 1 0 -2.211841 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028042 6.773279 10.479552 38 1 0 0.624562 5.739814 11.976434 39 1 0 3.197531 4.971923 8.612788 40 1 0 1.520107 5.990002 7.106793 41 1 0 1.956574 8.684918 2.416843 42 1 0 0.447552 10.832055 -0.976957 43 1 0 -1.582528 11.482811 0.372539 44 1 0 -0.939801 11.085920 4.832631 45 1 0 -0.256294 10.108686 6.144613 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361431 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437633 3.888979 5.596780 2.839469 0.000000 6 N 5.918188 5.188618 6.204045 3.084473 1.348401 7 N 7.623486 5.338844 5.635646 4.481768 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368707 9 N 9.343695 12.686287 13.152309 9.015061 10.156666 10 C 7.200609 5.852155 6.175053 4.054932 2.080287 11 C 6.592681 4.030836 5.232568 3.793913 1.345090 12 C 4.083426 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596432 2.953835 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257997 17 C 1.713459 6.328852 9.522844 4.978926 5.913620 18 C 2.540977 6.344314 8.776015 4.075629 5.330351 19 C 8.184338 11.569830 12.251696 7.980688 9.156940 20 C 3.980199 7.628678 9.475722 4.753258 6.040096 21 C 4.696307 8.719654 10.832609 6.077258 7.038136 22 C 6.070202 9.945196 11.629841 6.963834 7.947088 23 C 6.760150 10.211669 11.211528 6.766888 7.989235 24 C 6.292576 9.302959 9.906614 5.608476 7.124727 25 C 4.977727 7.983197 8.967956 4.470124 6.101114 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622421 2.346361 2.645977 3.656089 28 C 7.587221 4.076508 1.342097 4.031135 4.674181 29 C 7.832238 3.615248 2.350053 4.943555 5.149044 30 C 6.917967 2.342494 3.607040 4.794257 4.712976 31 C 5.597733 1.353304 4.065544 3.683143 3.682949 32 H 7.984185 6.927347 6.825334 4.780877 3.122297 33 H 6.780885 3.426222 5.023121 4.279758 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221731 35 H 2.841471 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238959 10.602545 6.042805 6.837494 37 H 4.420316 8.730396 11.362275 6.580472 7.292248 38 H 6.767612 10.808261 12.679072 7.986233 8.798268 39 H 7.118224 9.743062 9.745489 5.795160 7.449775 40 H 4.921008 7.362144 7.956823 3.617936 5.598890 41 H 6.556372 4.511176 2.589501 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987685 6.118057 43 H 7.358195 2.554325 4.507151 5.763673 5.444107 44 H 4.150891 2.309998 6.141866 3.358601 2.072825 45 H 3.490246 3.837736 6.765883 2.723381 2.041690 46 H 4.206333 4.649649 5.473413 2.616820 5.170677 47 H 3.463862 4.388757 6.571200 3.937272 5.953895 48 H 4.608619 3.471175 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165239 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932378 0.000000 11 C 2.201813 1.320710 5.656392 11.324931 2.084822 12 C 2.429451 3.599286 3.369589 10.038919 3.468086 13 C 3.296251 4.405667 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169735 10.357150 6.773210 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012184 8.027280 2.305312 7.756420 7.328326 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230967 10.370659 6.482977 1.162281 9.083439 20 C 5.612496 7.850211 2.461056 5.390269 6.832287 21 C 6.527328 8.781626 3.730564 4.829838 7.703883 22 C 7.251727 9.502144 4.874921 3.508114 8.319200 23 C 7.175274 9.381413 5.086049 2.591316 8.147595 24 C 6.350466 8.512138 4.248105 3.509707 7.323565 25 C 5.516692 7.707580 2.867415 4.831875 6.624754 26 C 4.029912 4.367323 4.424534 11.343388 4.657599 27 C 4.405114 4.470040 5.182394 11.512819 4.780397 28 C 5.492096 5.049193 6.531705 12.827139 5.631172 29 C 6.183705 5.512574 7.205238 13.915921 6.307450 30 C 5.923186 5.425261 6.685441 13.785936 6.214370 31 C 4.914948 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630572 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233823 5.008838 1.918665 8.161368 4.367766 35 H 5.082275 6.128906 3.320838 10.942390 6.139609 36 H 6.881001 8.917279 3.349076 7.712242 8.181613 37 H 6.897190 9.108613 4.071668 5.633649 8.099639 38 H 8.084179 10.316603 5.833856 3.489412 9.120609 39 H 6.609849 8.654928 4.888185 3.492787 7.460691 40 H 5.103472 7.185819 2.519623 5.646647 6.187476 41 H 4.193204 4.530805 4.925959 10.705740 4.579137 42 H 7.131755 6.238976 8.278719 14.917992 7.133571 43 H 6.719498 6.099582 7.445999 14.697895 6.984763 44 H 3.257113 3.959036 4.083495 10.970529 4.115810 45 H 2.513532 4.184655 2.758888 9.213843 3.743955 46 H 5.629799 6.947296 2.986556 9.629685 6.653498 47 H 6.630697 7.912298 3.468105 10.536602 7.734314 48 H 6.079517 6.931705 4.176627 11.319182 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363281 8.961946 8.923801 8.915196 9.256444 20 C 7.376893 5.359679 5.278815 4.930376 5.474306 21 C 8.370734 6.405235 6.525341 6.142855 6.763746 22 C 9.248895 7.484386 7.591485 7.340467 7.878835 23 C 9.245325 7.672713 7.624175 7.538422 7.927538 24 C 8.354848 6.826151 6.591796 6.594008 6.867158 25 C 7.378049 5.627186 5.336122 5.232288 5.557650 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392169 3.848246 4.420255 4.636861 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372484 2.655412 1.921994 2.478138 3.071393 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124348 5.740316 5.872068 4.948581 5.669579 37 H 8.617735 6.560510 6.818318 6.309485 7.041295 38 H 10.089363 8.347540 8.554460 8.272138 8.857640 39 H 8.600592 7.281825 6.932478 7.069982 7.209780 40 H 6.823157 5.136235 4.616773 4.606909 4.785987 41 H 3.998276 3.821013 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172839 6.060031 43 H 5.011318 5.073068 4.697480 5.095205 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869350 7.232395 6.549338 10.522923 7.366382 28 C 6.123720 8.524807 7.901937 11.858105 8.746120 29 C 6.573578 8.983548 8.547985 12.907241 9.543145 30 C 5.868355 8.212474 7.959489 12.726235 9.090408 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755060 7.924998 7.037810 8.875321 7.129680 33 H 5.723046 7.621163 7.213007 11.279476 8.074446 34 H 2.433735 4.182069 3.166858 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129845 6.270821 9.758840 6.901163 42 H 7.638101 10.050519 9.624705 13.925187 10.613750 43 H 6.513481 8.772835 8.661211 13.620063 9.866843 44 H 3.380943 5.136988 5.004850 9.877479 6.125026 45 H 2.551098 3.918055 3.530348 8.123074 4.475490 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689797 4.480948 4.392634 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028008 7.919010 6.708072 27 C 8.699072 9.606966 9.361172 8.138782 7.053639 28 C 10.081876 10.990147 10.720332 9.476306 8.415466 29 C 10.842409 11.850339 11.706964 10.517735 9.375584 30 C 10.324191 11.431945 11.451327 10.356727 9.125753 31 C 8.970240 10.101695 10.182172 9.139723 7.877105 32 H 7.909163 8.356775 8.081538 7.312739 6.805666 33 H 9.096065 10.058669 10.111657 9.203617 8.147048 34 H 5.108797 6.001963 5.846326 4.728032 3.535701 35 H 6.800747 8.070120 8.398168 7.541141 6.166370 36 H 2.928613 4.249015 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044778 8.667688 7.393282 6.409446 42 H 11.919862 12.916822 12.744682 11.534954 10.414682 43 H 11.054079 12.214045 12.316564 11.267972 10.004387 44 H 7.091768 8.249175 8.559221 7.780409 6.544204 45 H 5.418972 6.519016 6.815086 6.093755 4.902943 46 H 6.434928 7.421302 7.300132 6.144279 4.914796 47 H 6.773290 7.928654 8.083771 7.120472 5.809600 48 H 7.826723 8.928721 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629549 5.615745 6.440135 7.206148 7.217667 33 H 3.136272 3.644287 4.052985 4.054666 3.593209 34 H 3.193805 3.608973 4.993720 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098466 36 H 7.294991 8.308512 9.595731 10.023720 9.207849 37 H 8.336904 9.143967 10.513553 11.160275 10.517652 38 H 10.053596 10.631719 12.017026 12.847764 12.383281 39 H 8.141672 8.176618 9.460148 10.594222 10.575113 40 H 5.886782 6.115940 7.455480 8.464820 8.307007 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978565 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999034 4.948880 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848138 8.728332 8.546219 5.224234 5.204019 37 H 9.140577 8.371175 9.278388 5.638623 6.814373 38 H 11.037118 9.115521 10.903086 7.026474 8.939477 39 H 9.435246 7.361177 9.473817 5.014763 8.079272 40 H 7.117526 6.436871 7.552855 2.747204 5.623712 41 H 3.368710 5.271347 4.201160 3.168953 4.519356 42 H 3.389585 7.988512 4.821685 6.929528 6.058659 43 H 2.135534 8.008333 4.105457 6.553392 4.570351 44 H 2.801734 5.152645 2.686784 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022912 46 H 4.247163 7.396649 6.232329 2.647493 3.061983 47 H 4.426495 8.581572 6.823098 3.881607 2.514063 48 H 3.065147 7.872429 5.721167 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206863 8.807359 10.091267 7.329123 5.426666 42 H 11.086757 12.243473 13.919504 11.570080 9.483821 43 H 9.718841 11.164177 13.134064 11.538732 9.227538 44 H 6.028009 7.105939 9.058808 8.293857 6.098470 45 H 4.823543 5.523788 7.339830 6.663868 4.587478 46 H 5.805570 6.870566 8.446509 6.371689 4.036152 47 H 5.371648 6.958661 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081833 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762474 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820881 48 H 3.550008 5.132243 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898600712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000000224 -0.000000041 2 9 0.000000129 0.000000565 0.000000314 3 9 0.000000211 0.000000999 0.000000282 4 8 0.000000090 0.000000204 -0.000000239 5 7 -0.000000123 -0.000000054 0.000000468 6 7 0.000000098 -0.000000103 0.000000782 7 7 0.000000018 0.000000047 0.000000909 8 7 0.000000149 -0.000000204 -0.000000318 9 7 -0.000000438 -0.000001260 -0.000000674 10 6 0.000000099 -0.000000101 0.000000474 11 6 0.000000319 0.000000340 0.000000796 12 6 0.000000234 0.000000039 0.000000252 13 6 0.000000169 0.000000357 0.000000190 14 6 0.000000144 0.000000081 -0.000000166 15 6 0.000000000 0.000000421 -0.000000298 16 6 -0.000000338 0.000000010 -0.000000284 17 6 -0.000000162 -0.000000337 -0.000000484 18 6 -0.000000364 -0.000000458 -0.000000000 19 6 -0.000000280 -0.000001181 -0.000000554 20 6 -0.000000194 -0.000000552 -0.000000433 21 6 -0.000000258 -0.000000826 -0.000000479 22 6 -0.000000274 -0.000001011 -0.000000528 23 6 -0.000000368 -0.000000923 -0.000000469 24 6 -0.000000296 -0.000000689 -0.000000541 25 6 -0.000000172 -0.000000541 -0.000000402 26 6 0.000000211 0.000000479 0.000000185 27 6 0.000000253 0.000000579 0.000000136 28 6 0.000000198 0.000000894 0.000000162 29 6 0.000000355 0.000000980 0.000000416 30 6 0.000000297 0.000000865 0.000000393 31 6 0.000000080 0.000000720 0.000000139 32 1 0.000000017 -0.000000224 0.000000775 33 1 0.000000169 0.000000369 0.000000782 34 1 -0.000000074 -0.000000079 0.000000157 35 1 0.000000086 0.000000361 -0.000000030 36 1 -0.000000146 -0.000000575 -0.000000451 37 1 -0.000000251 -0.000000875 -0.000000377 38 1 -0.000000346 -0.000001197 -0.000000498 39 1 -0.000000218 -0.000000676 -0.000000517 40 1 -0.000000125 -0.000000359 -0.000000451 41 1 0.000000124 0.000000533 0.000000147 42 1 0.000000351 0.000001179 0.000000457 43 1 0.000000295 0.000000983 0.000000465 44 1 0.000000091 0.000000156 0.000000412 45 1 -0.000000024 -0.000000097 0.000000337 46 1 0.000000071 0.000000375 -0.000000402 47 1 0.000000037 0.000000393 -0.000000495 48 1 0.000000118 0.000000618 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000053 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= 3.23D-11 DEPred=-8.92D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.35059031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.125507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691586 2 9 0 -2.003628 10.810984 2.800686 3 9 0 2.378695 9.373298 -0.043532 4 8 0 1.081968 8.428585 4.470359 5 7 0 1.113420 11.198615 5.093704 6 7 0 2.112955 10.926786 5.956966 7 7 0 2.706316 12.604636 4.562066 8 7 0 -0.487938 7.381308 6.489930 9 7 0 3.762717 4.214040 11.975184 10 6 0 3.041596 11.794652 5.598151 11 6 0 1.484706 12.195796 4.270876 12 6 0 -0.111033 10.433426 5.112744 13 6 0 -0.055894 9.193763 4.179900 14 6 0 -1.351453 8.339799 4.376189 15 6 0 -1.360903 7.115037 3.454434 16 6 0 -1.473504 7.892410 5.806008 17 6 0 -2.183346 7.278051 8.048582 18 6 0 -0.863626 7.033492 7.768709 19 6 0 2.979417 4.694992 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114466 6.364955 10.059892 22 6 0 0.815830 5.791434 10.910034 23 6 0 2.015228 5.285473 10.389867 24 6 0 2.268804 5.362916 9.014383 25 6 0 1.328913 5.935774 8.172654 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972502 28 6 0 1.292596 9.728453 0.660369 29 6 0 0.325423 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993761 11.848191 6.108801 33 1 0 0.841407 12.589010 3.495948 34 1 0 0.910508 7.991732 5.326743 35 1 0 -2.211840 8.971955 4.139192 36 1 0 -2.733396 7.070419 8.955204 37 1 0 -1.028014 6.773337 10.479557 38 1 0 0.624590 5.739869 11.976440 39 1 0 3.197502 4.971864 8.612777 40 1 0 1.520078 5.989946 7.106782 41 1 0 1.956582 8.684927 2.416851 42 1 0 0.447564 10.832063 -0.976951 43 1 0 -1.582524 11.482807 0.372538 44 1 0 -0.939807 11.085912 4.832634 45 1 0 -0.256299 10.108681 6.144615 46 1 0 -0.477079 6.499358 3.636589 47 1 0 -2.252739 6.509388 3.634591 48 1 0 -1.361424 7.422661 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790532 0.000000 5 N 5.437625 3.888981 5.596775 2.839474 0.000000 6 N 5.918185 5.188619 6.204025 3.084468 1.348401 7 N 7.623477 5.338841 5.635638 4.481776 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368710 9 N 9.343694 12.686286 13.152301 9.015055 10.156665 10 C 7.200604 5.852153 6.175029 4.054931 2.080286 11 C 6.592670 4.030835 5.232574 3.793925 1.345091 12 C 4.083418 3.011657 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002382 5.875038 2.436860 3.842297 15 C 3.713131 3.807954 5.596437 2.953833 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328849 9.522846 4.978924 5.913610 18 C 2.540977 6.344313 8.776016 4.075627 5.330348 19 C 8.184337 11.569828 12.251689 7.980683 9.156939 20 C 3.980199 7.628676 9.475719 4.753254 6.040092 21 C 4.696307 8.719643 10.832597 6.077245 7.038110 22 C 6.070203 9.945187 11.629829 6.963821 7.947066 23 C 6.760149 10.211668 11.211523 6.766883 7.989234 24 C 6.292574 9.302965 9.906618 5.608482 7.124747 25 C 4.977725 7.983204 8.967962 4.470132 6.101137 26 C 5.258972 2.373201 3.623438 2.355922 3.014536 27 C 6.418000 3.622422 2.346361 2.645977 3.656086 28 C 7.587224 4.076509 1.342097 4.031135 4.674178 29 C 7.832240 3.615248 2.350053 4.943555 5.149041 30 C 6.917967 2.342494 3.607040 4.794257 4.712974 31 C 5.597732 1.353304 4.065543 3.683144 3.682950 32 H 7.984184 6.927344 6.825301 4.780872 3.122297 33 H 6.780869 3.426221 5.023145 4.279776 2.135419 34 H 4.107566 4.777168 5.736215 0.976541 3.221735 35 H 2.841473 2.284071 6.223285 3.354712 4.114178 36 H 2.448495 7.238957 10.602547 6.042802 6.837483 37 H 4.420318 8.730377 11.362257 6.580451 7.292204 38 H 6.767613 10.808247 12.679055 7.986216 8.798234 39 H 7.118221 9.743074 9.745499 5.795173 7.449812 40 H 4.921005 7.362159 7.956840 3.617959 5.598936 41 H 6.556374 4.511176 2.589502 2.246676 3.767637 42 H 8.866001 4.503258 2.593942 5.987684 6.118053 43 H 7.358195 2.554325 4.507150 5.763673 5.444106 44 H 4.150879 2.310003 6.141864 3.358602 2.072824 45 H 3.490236 3.837741 6.765882 2.723383 2.041691 46 H 4.206342 4.649646 5.473416 2.616814 5.170675 47 H 3.463874 4.388757 6.571206 3.937270 5.953896 48 H 4.608626 3.471172 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165240 11.245995 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932384 0.000000 11 C 2.201814 1.320710 5.656396 11.324934 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296246 4.405667 2.967810 10.007292 4.286082 14 C 4.603637 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921331 3.169732 10.357145 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224957 7.352869 1.377459 6.859067 6.529220 19 C 8.230968 10.370665 6.482976 1.162281 9.083445 20 C 5.612497 7.850212 2.461055 5.390268 6.832290 21 C 6.527305 8.781601 3.730560 4.829838 7.703861 22 C 7.251707 9.502123 4.874918 3.508114 8.319180 23 C 7.175275 9.381418 5.086047 2.591316 8.147600 24 C 6.350491 8.512170 4.248105 3.509706 7.323598 25 C 5.516720 7.707613 2.867417 4.831874 6.624787 26 C 4.029903 4.367321 4.424534 11.343383 4.657589 27 C 4.405098 4.470036 5.182394 11.512812 4.780380 28 C 5.492079 5.049186 6.531706 12.827132 5.631152 29 C 6.183691 5.512565 7.205238 13.915915 6.307432 30 C 5.923177 5.425254 6.685441 13.785931 6.214357 31 C 4.914942 4.873022 5.359981 12.565624 5.439388 32 H 2.099874 2.149909 6.339081 9.630582 1.081780 33 H 3.230547 2.148194 6.152337 12.270763 3.145010 34 H 3.233822 5.008846 1.918664 8.161362 4.367769 35 H 5.082275 6.128903 3.320838 10.942388 6.139607 36 H 6.880997 8.917269 3.349076 7.712241 8.181608 37 H 6.897148 9.108565 4.071663 5.633649 8.099596 38 H 8.084145 10.316566 5.833852 3.489413 9.120575 39 H 6.609891 8.654982 4.888187 3.492785 7.460745 40 H 5.103525 7.185879 2.519628 5.646646 6.187536 41 H 4.193184 4.530802 4.925959 10.705732 4.579117 42 H 7.131740 6.238966 8.278720 14.917986 7.133551 43 H 6.719492 6.099574 7.445999 14.697891 6.984753 44 H 3.257115 3.959033 4.083493 10.970524 4.115810 45 H 2.513539 4.184656 2.758888 9.213839 3.743960 46 H 5.629791 6.947297 2.986554 9.629679 6.653491 47 H 6.630695 7.912299 3.468101 10.536595 7.734311 48 H 6.079511 6.931705 4.176625 11.319177 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670030 18 C 6.663248 4.379509 4.266000 3.667915 4.343605 19 C 10.363283 8.961941 8.923796 8.915193 9.256440 20 C 7.376891 5.359673 5.278811 4.930374 5.474305 21 C 8.370708 6.405212 6.525327 6.142851 6.763749 22 C 9.248873 7.484366 7.591472 7.340463 7.878836 23 C 9.245327 7.672708 7.624171 7.538420 7.927534 24 C 8.354874 6.826162 6.591801 6.594007 6.867149 25 C 7.378077 5.627200 5.336129 5.232288 5.557641 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655943 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392171 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212135 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372495 2.655412 1.921994 2.478138 3.071391 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872065 4.948583 5.669586 37 H 8.617688 6.560472 6.818296 6.309478 7.041302 38 H 10.089326 8.347511 8.554442 8.272133 8.857644 39 H 8.600637 7.281847 6.932490 7.069982 7.209768 40 H 6.823209 5.136266 4.616793 4.606912 4.785972 41 H 3.998284 3.821010 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434207 6.172841 6.060034 43 H 5.011317 5.073070 4.697481 5.095206 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403748 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288321 6.759534 27 C 4.869352 7.232395 6.549338 10.522917 7.366379 28 C 6.123722 8.524807 7.901937 11.858099 8.746117 29 C 6.573579 8.983548 8.547985 12.907236 9.543142 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526732 6.850621 6.606917 11.485190 7.761880 32 H 6.755063 7.924998 7.037814 8.875331 7.129686 33 H 5.723045 7.621148 7.213002 11.279478 8.074443 34 H 2.433736 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886713 7.129845 6.270821 9.758833 6.901160 42 H 7.638102 10.050520 9.624704 13.925182 10.613748 43 H 6.513481 8.772834 8.661210 13.620059 9.866841 44 H 3.380939 5.136976 5.004843 9.877474 6.125019 45 H 2.551097 3.918043 3.530341 8.123070 4.475484 46 H 2.764025 4.794099 4.184391 8.566091 5.079599 47 H 2.689797 4.480957 4.392636 9.427237 5.577713 48 H 3.434260 5.704088 5.399931 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033061 9.074294 9.028004 7.919015 6.708079 27 C 8.699060 9.606954 9.361167 8.138786 7.053646 28 C 10.081864 10.990135 10.720327 9.476310 8.415472 29 C 10.842397 11.850327 11.706959 10.517739 9.375589 30 C 10.324180 11.431934 11.451323 10.356732 9.125759 31 C 8.970229 10.101684 10.182169 9.139728 7.877112 32 H 7.909142 8.356757 8.081547 7.312776 6.805703 33 H 9.096038 10.058646 10.111658 9.203642 8.147073 34 H 5.108784 6.001951 5.846321 4.728037 3.535709 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044765 8.667682 7.393285 6.409452 42 H 11.919851 12.916810 12.744677 11.534958 10.414687 43 H 11.054069 12.214035 12.316561 11.267976 10.004392 44 H 7.091745 8.249155 8.559216 7.780418 6.544215 45 H 5.418947 6.518995 6.815082 6.093767 4.902958 46 H 6.434933 7.421305 7.300128 6.144269 4.914785 47 H 6.773298 7.928659 8.083766 7.120457 5.809585 48 H 7.826725 8.928722 8.928242 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615723 6.440108 7.206124 7.217652 33 H 3.136287 3.644310 4.053008 4.054683 3.593221 34 H 3.193805 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294989 8.308512 9.595731 10.023720 9.207848 37 H 8.336884 9.143948 10.513535 11.160257 10.517633 38 H 10.053579 10.631702 12.017009 12.847747 12.383266 39 H 8.141684 8.176629 9.460159 10.594233 10.575124 40 H 5.886799 6.115958 7.455497 8.464835 8.307022 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922816 4.978565 4.044928 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321230 3.652123 4.734627 5.440583 5.223457 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187381 3.925212 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999035 4.948894 0.000000 35 H 2.827372 7.117695 4.776942 3.481403 0.000000 36 H 7.848136 8.728331 8.546201 5.224230 5.204021 37 H 9.140558 8.371134 9.278340 5.638603 6.814367 38 H 11.037102 9.115487 10.903049 7.026457 8.939472 39 H 9.435258 7.361237 9.473861 5.014775 8.079274 40 H 7.117542 6.436934 7.552904 2.747228 5.623716 41 H 3.368710 5.271322 4.201182 3.168953 4.519357 42 H 3.389584 7.988486 4.821702 6.929528 6.058660 43 H 2.135534 8.008319 4.105463 6.553393 4.570350 44 H 2.801737 5.152646 2.686774 3.638923 2.562762 45 H 4.102394 4.592406 3.791099 2.551828 3.022914 46 H 4.247161 7.396638 6.232339 2.647489 3.061983 47 H 4.426496 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872420 5.721179 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306564 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807339 10.091249 7.329134 5.426685 42 H 11.086758 12.243455 13.919487 11.570090 9.483835 43 H 9.718840 11.164159 13.134049 11.538742 9.227552 44 H 6.027997 7.105901 9.058779 8.293877 6.098497 45 H 4.823531 5.523747 7.339800 6.663892 4.587511 46 H 5.805578 6.870575 8.446514 6.371674 4.036133 47 H 5.371659 6.958677 8.857631 7.539990 5.153647 48 H 6.700754 8.106611 9.918254 8.081823 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978337 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491014 6.396254 6.058945 4.762470 4.400699 47 H 4.892263 6.873389 5.985405 4.909549 4.820882 48 H 3.550014 5.132248 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900493254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000000062 -0.000000478 2 9 0.000000231 0.000000527 0.000000329 3 9 0.000000321 0.000000931 0.000000219 4 8 0.000000037 0.000000166 0.000000254 5 7 0.000000297 0.000000198 0.000000517 6 7 -0.000000010 -0.000000209 0.000000290 7 7 0.000000241 0.000000130 0.000000841 8 7 -0.000000191 -0.000000185 -0.000000136 9 7 -0.000000369 -0.000001308 -0.000000621 10 6 0.000000071 -0.000000008 0.000000967 11 6 0.000000026 0.000000061 0.000000654 12 6 -0.000000205 0.000000108 0.000000420 13 6 -0.000000047 0.000000106 0.000000002 14 6 -0.000000041 0.000000422 -0.000000083 15 6 0.000000126 0.000000387 -0.000000382 16 6 0.000000121 -0.000000001 -0.000000119 17 6 -0.000000116 -0.000000518 -0.000000197 18 6 0.000000046 -0.000000307 -0.000000666 19 6 -0.000000352 -0.000001130 -0.000000538 20 6 -0.000000173 -0.000000637 -0.000000347 21 6 -0.000000252 -0.000000849 -0.000000367 22 6 -0.000000423 -0.000000988 -0.000000414 23 6 -0.000000261 -0.000000960 -0.000000651 24 6 -0.000000146 -0.000000732 -0.000000482 25 6 -0.000000238 -0.000000492 -0.000000454 26 6 0.000000056 0.000000542 0.000000231 27 6 0.000000112 0.000000675 0.000000206 28 6 0.000000305 0.000000827 0.000000378 29 6 0.000000216 0.000001015 0.000000329 30 6 0.000000251 0.000000916 0.000000340 31 6 0.000000306 0.000000579 0.000000485 32 1 0.000000082 -0.000000203 0.000000781 33 1 0.000000200 0.000000314 0.000000768 34 1 0.000000046 0.000000075 -0.000000272 35 1 0.000000041 0.000000242 -0.000000027 36 1 -0.000000244 -0.000000552 -0.000000380 37 1 -0.000000275 -0.000000916 -0.000000388 38 1 -0.000000364 -0.000001223 -0.000000490 39 1 -0.000000232 -0.000000637 -0.000000540 40 1 -0.000000139 -0.000000316 -0.000000379 41 1 0.000000161 0.000000504 0.000000057 42 1 0.000000336 0.000001193 0.000000406 43 1 0.000000308 0.000000987 0.000000458 44 1 0.000000077 0.000000146 0.000000433 45 1 0.000000070 -0.000000160 0.000000190 46 1 -0.000000011 0.000000331 -0.000000418 47 1 0.000000026 0.000000413 -0.000000475 48 1 0.000000101 0.000000601 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000053 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= -3.27D-11 DEPred=-1.13D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.17953702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.041470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691585 2 9 0 -2.003625 10.810993 2.800690 3 9 0 2.378681 9.373284 -0.043542 4 8 0 1.081968 8.428589 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112954 10.926791 5.956973 7 7 0 2.706333 12.604624 4.562062 8 7 0 -0.487936 7.381314 6.489933 9 7 0 3.762717 4.214042 11.975190 10 6 0 3.041600 11.794652 5.598160 11 6 0 1.484724 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112741 13 6 0 -0.055894 9.193766 4.179898 14 6 0 -1.351453 8.339805 4.376192 15 6 0 -1.360908 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033493 7.768710 19 6 0 2.979417 4.694994 11.263835 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114480 6.364927 10.059889 22 6 0 0.815816 5.791406 10.910032 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268819 5.362946 9.014391 25 6 0 1.328928 5.935803 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325414 10.512474 0.051785 30 6 0 -0.793238 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993761 11.848193 6.108818 33 1 0 0.841435 12.588992 3.495926 34 1 0 0.910509 7.991736 5.326741 35 1 0 -2.211841 8.971960 4.139196 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028040 6.773284 10.479552 38 1 0 0.624564 5.739818 11.976435 39 1 0 3.197529 4.971917 8.612787 40 1 0 1.520104 5.989997 7.106792 41 1 0 1.956575 8.684918 2.416843 42 1 0 0.447552 10.832056 -0.976957 43 1 0 -1.582528 11.482811 0.372540 44 1 0 -0.939801 11.085920 4.832632 45 1 0 -0.256294 10.108686 6.144613 46 1 0 -0.477087 6.499358 3.636592 47 1 0 -2.252747 6.509397 3.634595 48 1 0 -1.361429 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437632 3.888978 5.596780 2.839469 0.000000 6 N 5.918186 5.188618 6.204046 3.084473 1.348401 7 N 7.623484 5.338843 5.635646 4.481768 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152309 9.015061 10.156667 10 C 7.200607 5.852155 6.175054 4.054933 2.080287 11 C 6.592680 4.030836 5.232569 3.793913 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257997 17 C 1.713459 6.328851 9.522844 4.978926 5.913619 18 C 2.540977 6.344314 8.776015 4.075629 5.330351 19 C 8.184338 11.569830 12.251696 7.980688 9.156941 20 C 3.980199 7.628678 9.475722 4.753258 6.040096 21 C 4.696307 8.719653 10.832608 6.077257 7.038134 22 C 6.070202 9.945196 11.629840 6.963834 7.947087 23 C 6.760150 10.211669 11.211529 6.766888 7.989236 24 C 6.292576 9.302960 9.906615 5.608477 7.124729 25 C 4.977727 7.983198 8.967957 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622421 2.346361 2.645977 3.656089 28 C 7.587221 4.076508 1.342097 4.031135 4.674181 29 C 7.832238 3.615248 2.350053 4.943555 5.149044 30 C 6.917966 2.342494 3.607040 4.794257 4.712975 31 C 5.597732 1.353304 4.065544 3.683143 3.682949 32 H 7.984184 6.927346 6.825335 4.780877 3.122297 33 H 6.780883 3.426222 5.023120 4.279758 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221731 35 H 2.841471 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238958 10.602545 6.042804 6.837493 37 H 4.420316 8.730394 11.362274 6.580470 7.292245 38 H 6.767612 10.808260 12.679071 7.986232 8.798266 39 H 7.118224 9.743063 9.745490 5.795162 7.449779 40 H 4.921008 7.362145 7.956825 3.617939 5.598894 41 H 6.556372 4.511176 2.589501 2.246678 3.767641 42 H 8.865998 4.503258 2.593942 5.987685 6.118057 43 H 7.358195 2.554325 4.507151 5.763673 5.444106 44 H 4.150889 2.309998 6.141866 3.358601 2.072825 45 H 3.490244 3.837736 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473413 2.616820 5.170677 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471176 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165241 11.245989 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932379 0.000000 11 C 2.201813 1.320710 5.656392 11.324932 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468087 13 C 3.296251 4.405667 2.967811 10.007298 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012183 8.027279 2.305312 7.756420 7.328325 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230968 10.370660 6.482978 1.162281 9.083440 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527326 8.781624 3.730563 4.829838 7.703881 22 C 7.251726 9.502143 4.874921 3.508114 8.319198 23 C 7.175275 9.381414 5.086049 2.591316 8.147596 24 C 6.350469 8.512141 4.248105 3.509707 7.323569 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029912 4.367323 4.424534 11.343389 4.657599 27 C 4.405114 4.470040 5.182394 11.512819 4.780397 28 C 5.492097 5.049193 6.531705 12.827139 5.631173 29 C 6.183705 5.512574 7.205238 13.915922 6.307450 30 C 5.923186 5.425261 6.685441 13.785936 6.214369 31 C 4.914947 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630575 1.081780 33 H 3.230546 2.148194 6.152334 12.270761 3.145011 34 H 3.233824 5.008838 1.918665 8.161368 4.367767 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880999 8.917278 3.349076 7.712243 8.181611 37 H 6.897186 9.108609 4.071668 5.633649 8.099635 38 H 8.084176 10.316601 5.833856 3.489412 9.120607 39 H 6.609854 8.654933 4.888185 3.492787 7.460697 40 H 5.103477 7.185825 2.519624 5.646647 6.187482 41 H 4.193205 4.530805 4.925959 10.705740 4.579137 42 H 7.131755 6.238976 8.278719 14.917993 7.133571 43 H 6.719498 6.099582 7.446000 14.697895 6.984763 44 H 3.257113 3.959036 4.083495 10.970529 4.115810 45 H 2.513532 4.184655 2.758888 9.213843 3.743955 46 H 5.629799 6.947297 2.986556 9.629684 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319182 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663251 4.379514 4.266002 3.667915 4.343603 19 C 10.363282 8.961946 8.923801 8.915196 9.256444 20 C 7.376893 5.359678 5.278815 4.930376 5.474306 21 C 8.370733 6.405234 6.525340 6.142855 6.763746 22 C 9.248894 7.484385 7.591484 7.340467 7.878835 23 C 9.245326 7.672713 7.624175 7.538422 7.927538 24 C 8.354850 6.826153 6.591797 6.594008 6.867157 25 C 7.378052 5.627188 5.336123 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392169 3.848246 4.420255 4.636862 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623710 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872067 4.948581 5.669579 37 H 8.617731 6.560507 6.818316 6.309484 7.041296 38 H 10.089360 8.347538 8.554459 8.272138 8.857640 39 H 8.600596 7.281828 6.932480 7.069982 7.209779 40 H 6.823161 5.136238 4.616775 4.606910 4.785986 41 H 3.998277 3.821014 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172838 6.060031 43 H 5.011317 5.073068 4.697480 5.095205 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288326 6.759537 27 C 4.869350 7.232395 6.549338 10.522923 7.366382 28 C 6.123720 8.524806 7.901937 11.858106 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212473 7.959489 12.726235 9.090408 31 C 4.526732 6.850622 6.606919 11.485194 7.761882 32 H 6.755060 7.924997 7.037810 8.875323 7.129681 33 H 5.723046 7.621161 7.213007 11.279477 8.074446 34 H 2.433735 4.182069 3.166858 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129845 6.270821 9.758841 6.901163 42 H 7.638101 10.050519 9.624705 13.925188 10.613750 43 H 6.513481 8.772835 8.661211 13.620063 9.866843 44 H 3.380943 5.136986 5.004849 9.877479 6.125025 45 H 2.551098 3.918053 3.530347 8.123074 4.475490 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028008 7.919011 6.708073 27 C 8.699071 9.606966 9.361172 8.138783 7.053640 28 C 10.081875 10.990146 10.720332 9.476307 8.415467 29 C 10.842408 11.850338 11.706964 10.517736 9.375585 30 C 10.324190 11.431944 11.451327 10.356728 9.125754 31 C 8.970240 10.101694 10.182172 9.139724 7.877106 32 H 7.909161 8.356774 8.081540 7.312743 6.805670 33 H 9.096064 10.058668 10.111658 9.203620 8.147050 34 H 5.108797 6.001963 5.846326 4.728033 3.535703 35 H 6.800746 8.070120 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044778 8.667688 7.393283 6.409447 42 H 11.919861 12.916821 12.744682 11.534955 10.414683 43 H 11.054079 12.214045 12.316564 11.267973 10.004387 44 H 7.091767 8.249173 8.559221 7.780410 6.544206 45 H 5.418970 6.519014 6.815086 6.093756 4.902944 46 H 6.434928 7.421302 7.300131 6.144277 4.914794 47 H 6.773290 7.928655 8.083770 7.120471 5.809599 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615746 6.440135 7.206148 7.217667 33 H 3.136272 3.644287 4.052985 4.054665 3.593209 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294990 8.308512 9.595730 10.023719 9.207848 37 H 8.336902 9.143966 10.513552 11.160274 10.517650 38 H 10.053595 10.631719 12.017025 12.847763 12.383280 39 H 8.141674 8.176619 9.460150 10.594224 10.575114 40 H 5.886784 6.115942 7.455482 8.464822 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999035 4.948881 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848138 8.728330 8.546218 5.224233 5.204019 37 H 9.140575 8.371171 9.278385 5.638622 6.814373 38 H 11.037117 9.115518 10.903084 7.026473 8.939477 39 H 9.435248 7.361184 9.473821 5.014765 8.079272 40 H 7.117528 6.436877 7.552859 2.747207 5.623712 41 H 3.368710 5.271348 4.201160 3.168953 4.519356 42 H 3.389585 7.988513 4.821685 6.929528 6.058659 43 H 2.135534 8.008332 4.105456 6.553392 4.570351 44 H 2.801735 5.152645 2.686784 3.638924 2.562764 45 H 4.102392 4.592400 3.791104 2.551827 3.022913 46 H 4.247164 7.396649 6.232329 2.647492 3.061983 47 H 4.426495 8.581572 6.823097 3.881607 2.514063 48 H 3.065148 7.872429 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761953 4.299080 4.957621 2.473512 0.000000 41 H 8.206863 8.807357 10.091267 7.329125 5.426668 42 H 11.086757 12.243472 13.919503 11.570082 9.483823 43 H 9.718840 11.164175 13.134063 11.538733 9.227540 44 H 6.028007 7.105936 9.058806 8.293859 6.098473 45 H 4.823542 5.523785 7.339827 6.663871 4.587480 46 H 5.805570 6.870566 8.446509 6.371687 4.036150 47 H 5.371649 6.958662 8.857621 7.540009 5.153672 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562912 7.192734 6.079798 1.772981 0.000000 46 H 3.491013 6.396254 6.058947 4.762474 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820881 48 H 3.550008 5.132244 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898513674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000000201 -0.000000080 2 9 0.000000140 0.000000562 0.000000299 3 9 0.000000225 0.000000998 0.000000267 4 8 0.000000063 0.000000199 -0.000000224 5 7 -0.000000044 -0.000000081 0.000000539 6 7 0.000000023 -0.000000045 0.000000696 7 7 0.000000088 0.000000130 0.000000869 8 7 0.000000009 -0.000000147 -0.000000369 9 7 -0.000000395 -0.000001286 -0.000000635 10 6 0.000000082 -0.000000195 0.000000534 11 6 0.000000197 0.000000265 0.000000819 12 6 0.000000281 0.000000066 0.000000261 13 6 0.000000163 0.000000377 0.000000166 14 6 0.000000114 0.000000068 -0.000000130 15 6 -0.000000000 0.000000428 -0.000000291 16 6 -0.000000194 -0.000000050 -0.000000232 17 6 -0.000000199 -0.000000333 -0.000000442 18 6 -0.000000246 -0.000000460 -0.000000095 19 6 -0.000000543 -0.000001021 -0.000000794 20 6 -0.000000195 -0.000000559 -0.000000436 21 6 -0.000000252 -0.000000837 -0.000000421 22 6 -0.000000100 -0.000001089 -0.000000574 23 6 -0.000000272 -0.000000980 -0.000000380 24 6 -0.000000332 -0.000000696 -0.000000373 25 6 -0.000000114 -0.000000569 -0.000000405 26 6 0.000000235 0.000000477 0.000000157 27 6 0.000000208 0.000000588 0.000000174 28 6 0.000000204 0.000000879 0.000000184 29 6 0.000000360 0.000000990 0.000000391 30 6 0.000000265 0.000000870 0.000000426 31 6 0.000000104 0.000000693 0.000000160 32 1 0.000000036 -0.000000212 0.000000772 33 1 0.000000179 0.000000384 0.000000777 34 1 -0.000000060 -0.000000077 0.000000149 35 1 0.000000100 0.000000354 -0.000000031 36 1 -0.000000167 -0.000000589 -0.000000409 37 1 -0.000000271 -0.000000861 -0.000000379 38 1 -0.000000362 -0.000001183 -0.000000533 39 1 -0.000000257 -0.000000658 -0.000000523 40 1 -0.000000138 -0.000000355 -0.000000451 41 1 0.000000121 0.000000539 0.000000139 42 1 0.000000354 0.000001181 0.000000448 43 1 0.000000293 0.000000986 0.000000457 44 1 0.000000103 0.000000145 0.000000418 45 1 -0.000000029 -0.000000079 0.000000313 46 1 0.000000062 0.000000380 -0.000000408 47 1 0.000000043 0.000000391 -0.000000502 48 1 0.000000118 0.000000610 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000462 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 0.000000054 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 3.00D-11 DEPred=-1.04D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.84620324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 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2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61695 D19 -2.65787 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03481 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00001 -0.00001 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 -0.00000 0.00000 -0.00000 -0.00000 3.10116 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08517 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 -0.00000 0.00000 -0.00000 -0.00000 1.34189 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87532 -0.00000 0.00000 -0.00003 -0.00003 2.87529 D74 -0.26787 -0.00000 0.00000 -0.00003 -0.00003 -0.26789 D75 -0.28250 -0.00000 0.00000 -0.00003 -0.00003 -0.28253 D76 2.85750 -0.00000 0.00000 -0.00003 -0.00003 2.85748 D77 3.12958 0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.318862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691586 2 9 0 -2.003628 10.810983 2.800685 3 9 0 2.378697 9.373301 -0.043531 4 8 0 1.081968 8.428585 4.470359 5 7 0 1.113418 11.198614 5.093704 6 7 0 2.112955 10.926785 5.956966 7 7 0 2.706314 12.604637 4.562068 8 7 0 -0.487939 7.381306 6.489929 9 7 0 3.762717 4.214040 11.975184 10 6 0 3.041594 11.794652 5.598152 11 6 0 1.484704 12.195797 4.270878 12 6 0 -0.111033 10.433426 5.112744 13 6 0 -0.055894 9.193763 4.179900 14 6 0 -1.351453 8.339798 4.376189 15 6 0 -1.360902 7.115036 3.454433 16 6 0 -1.473504 7.892409 5.806007 17 6 0 -2.183345 7.278051 8.048582 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979417 4.694992 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114464 6.364961 10.059892 22 6 0 0.815833 5.791440 10.910034 23 6 0 2.015228 5.285473 10.389867 24 6 0 2.268801 5.362910 9.014382 25 6 0 1.328911 5.935768 8.172653 26 6 0 0.064173 9.648491 2.730735 27 6 0 1.180773 9.295847 1.972502 28 6 0 1.292597 9.728455 0.660369 29 6 0 0.325424 10.512480 0.051789 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993760 11.848191 6.108801 33 1 0 0.841405 12.589012 3.495951 34 1 0 0.910508 7.991731 5.326743 35 1 0 -2.211840 8.971953 4.139191 36 1 0 -2.733395 7.070420 8.955205 37 1 0 -1.028009 6.773347 10.479558 38 1 0 0.624595 5.739879 11.976441 39 1 0 3.197498 4.971854 8.612775 40 1 0 1.520074 5.989936 7.106780 41 1 0 1.956583 8.684928 2.416852 42 1 0 0.447566 10.832065 -0.976951 43 1 0 -1.582524 11.482807 0.372538 44 1 0 -0.939808 11.085912 4.832634 45 1 0 -0.256300 10.108680 6.144616 46 1 0 -0.477078 6.499357 3.636589 47 1 0 -2.252737 6.509387 3.634589 48 1 0 -1.361423 7.422660 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790532 0.000000 5 N 5.437623 3.888981 5.596775 2.839474 0.000000 6 N 5.918184 5.188619 6.204023 3.084467 1.348401 7 N 7.623475 5.338841 5.635638 4.481777 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368710 9 N 9.343693 12.686285 13.152300 9.015055 10.156664 10 C 7.200603 5.852153 6.175028 4.054931 2.080286 11 C 6.592668 4.030836 5.232574 3.793926 1.345091 12 C 4.083416 3.011657 5.823212 2.419772 1.444008 13 C 4.031017 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002382 5.875038 2.436860 3.842297 15 C 3.713132 3.807954 5.596438 2.953833 5.048275 16 C 1.735386 4.222685 7.158883 2.932896 4.257997 17 C 1.713459 6.328848 9.522846 4.978923 5.913609 18 C 2.540977 6.344312 8.776016 4.075626 5.330346 19 C 8.184336 11.569828 12.251688 7.980682 9.156938 20 C 3.980199 7.628676 9.475719 4.753254 6.040091 21 C 4.696307 8.719641 10.832595 6.077242 7.038105 22 C 6.070203 9.945185 11.629827 6.963820 7.947061 23 C 6.760148 10.211667 11.211523 6.766883 7.989233 24 C 6.292574 9.302966 9.906619 5.608483 7.124750 25 C 4.977725 7.983206 8.967963 4.470134 6.101140 26 C 5.258972 2.373201 3.623438 2.355922 3.014536 27 C 6.418000 3.622422 2.346361 2.645977 3.656086 28 C 7.587224 4.076509 1.342097 4.031135 4.674177 29 C 7.832240 3.615248 2.350053 4.943555 5.149041 30 C 6.917967 2.342494 3.607040 4.794257 4.712974 31 C 5.597731 1.353304 4.065543 3.683144 3.682950 32 H 7.984182 6.927344 6.825299 4.780872 3.122297 33 H 6.780868 3.426222 5.023147 4.279777 2.135419 34 H 4.107566 4.777168 5.736215 0.976541 3.221735 35 H 2.841473 2.284071 6.223285 3.354712 4.114178 36 H 2.448495 7.238956 10.602547 6.042801 6.837481 37 H 4.420318 8.730374 11.362254 6.580447 7.292196 38 H 6.767613 10.808244 12.679052 7.986213 8.798227 39 H 7.118221 9.743076 9.745502 5.795177 7.449818 40 H 4.921005 7.362162 7.956843 3.617964 5.598944 41 H 6.556374 4.511176 2.589502 2.246676 3.767636 42 H 8.866001 4.503258 2.593942 5.987684 6.118053 43 H 7.358195 2.554325 4.507150 5.763673 5.444106 44 H 4.150877 2.310003 6.141864 3.358601 2.072823 45 H 3.490234 3.837741 6.765882 2.723383 2.041691 46 H 4.206343 4.649646 5.473416 2.616814 5.170675 47 H 3.463876 4.388757 6.571207 3.937269 5.953896 48 H 4.608626 3.471172 4.877815 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165239 11.245994 7.628084 0.000000 10 C 1.320725 1.357187 5.721057 9.932383 0.000000 11 C 2.201814 1.320710 5.656397 11.324933 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296246 4.405668 2.967810 10.007292 4.286082 14 C 4.603637 5.889726 2.476340 10.045961 5.720846 15 C 5.732345 6.921331 3.169732 10.357145 6.773206 16 C 4.700310 6.420542 1.303961 8.888596 5.971333 17 C 6.012180 8.027270 2.305312 7.756419 7.328321 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230966 10.370664 6.482976 1.162281 9.083444 20 C 5.612496 7.850211 2.461055 5.390268 6.832289 21 C 6.527299 8.781595 3.730560 4.829838 7.703855 22 C 7.251702 9.502118 4.874918 3.508114 8.319175 23 C 7.175274 9.381417 5.086047 2.591315 8.147599 24 C 6.350495 8.512175 4.248106 3.509706 7.323602 25 C 5.516724 7.707618 2.867417 4.831874 6.624792 26 C 4.029902 4.367321 4.424533 11.343383 4.657589 27 C 4.405096 4.470036 5.182394 11.512812 4.780379 28 C 5.492078 5.049186 6.531706 12.827131 5.631151 29 C 6.183690 5.512565 7.205238 13.915914 6.307431 30 C 5.923177 5.425254 6.685441 13.785930 6.214357 31 C 4.914942 4.873023 5.359981 12.565624 5.439388 32 H 2.099874 2.149909 6.339080 9.630581 1.081780 33 H 3.230547 2.148194 6.152337 12.270762 3.145010 34 H 3.233821 5.008847 1.918664 8.161362 4.367769 35 H 5.082275 6.128903 3.320837 10.942388 6.139607 36 H 6.880995 8.917267 3.349076 7.712240 8.181606 37 H 6.897139 9.108556 4.071662 5.633649 8.099586 38 H 8.084138 10.316558 5.833852 3.489413 9.120566 39 H 6.609898 8.654990 4.888188 3.492785 7.460753 40 H 5.103534 7.185888 2.519629 5.646646 6.187545 41 H 4.193183 4.530802 4.925959 10.705731 4.579116 42 H 7.131739 6.238966 8.278720 14.917985 7.133550 43 H 6.719491 6.099574 7.445999 14.697890 6.984753 44 H 3.257115 3.959032 4.083493 10.970523 4.115810 45 H 2.513539 4.184656 2.758888 9.213838 3.743960 46 H 5.629790 6.947297 2.986554 9.629678 6.653490 47 H 6.630694 7.912300 3.468101 10.536595 7.734311 48 H 6.079511 6.931706 4.176625 11.319177 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880322 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204849 4.782260 4.812764 3.912265 4.670031 18 C 6.663247 4.379508 4.265999 3.667915 4.343605 19 C 10.363282 8.961940 8.923796 8.915192 9.256439 20 C 7.376890 5.359672 5.278811 4.930374 5.474305 21 C 8.370703 6.405208 6.525325 6.142850 6.763749 22 C 9.248868 7.484363 7.591470 7.340463 7.878837 23 C 9.245326 7.672707 7.624170 7.538419 7.927534 24 C 8.354877 6.826164 6.591803 6.594008 6.867148 25 C 7.378081 5.627202 5.336131 5.232289 5.557640 26 C 3.298290 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662263 28 C 4.377266 4.721314 3.806759 4.767251 4.655943 29 C 4.688091 5.080355 4.350369 5.121806 5.095518 30 C 4.360860 4.392171 3.848247 4.420256 4.636863 31 C 3.670340 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454550 5.212135 6.624354 7.623702 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372495 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124331 5.740304 5.872064 4.948583 5.669587 37 H 8.617679 6.560466 6.818293 6.309477 7.041303 38 H 10.089319 8.347506 8.554439 8.272132 8.857645 39 H 8.600644 7.281852 6.932493 7.069983 7.209766 40 H 6.823218 5.136272 4.616797 4.606913 4.785970 41 H 3.998285 3.821010 2.723475 3.860209 3.814033 42 H 5.520428 6.128240 5.434207 6.172841 6.060035 43 H 5.011317 5.073070 4.697481 5.095206 5.350198 44 H 2.725008 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217809 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403748 3.772426 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429034 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288320 6.759534 27 C 4.869352 7.232395 6.549337 10.522916 7.366379 28 C 6.123722 8.524807 7.901937 11.858099 8.746117 29 C 6.573579 8.983548 8.547984 12.907235 9.543142 30 C 5.868356 8.212472 7.959488 12.726230 9.090405 31 C 4.526732 6.850620 6.606917 11.485189 7.761880 32 H 6.755063 7.924996 7.037813 8.875330 7.129685 33 H 5.723045 7.621146 7.213001 11.279477 8.074442 34 H 2.433736 4.182066 3.166854 7.099147 3.777693 35 H 2.118687 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684992 4.592127 2.151248 41 H 4.886713 7.129845 6.270820 9.758833 6.901159 42 H 7.638102 10.050519 9.624704 13.925181 10.613747 43 H 6.513481 8.772834 8.661210 13.620059 9.866841 44 H 3.380939 5.136974 5.004842 9.877473 6.125018 45 H 2.551097 3.918041 3.530340 8.123069 4.475483 46 H 2.764025 4.794100 4.184391 8.566090 5.079599 47 H 2.689798 4.480958 4.392637 9.427236 5.577713 48 H 3.434260 5.704088 5.399931 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074292 9.028004 7.919016 6.708081 27 C 8.699058 9.606952 9.361167 8.138788 7.053647 28 C 10.081862 10.990133 10.720327 9.476312 8.415474 29 C 10.842395 11.850325 11.706959 10.517740 9.375591 30 C 10.324178 11.431932 11.451323 10.356733 9.125760 31 C 8.970227 10.101682 10.182169 9.139730 7.877113 32 H 7.909136 8.356751 8.081546 7.312780 6.805707 33 H 9.096033 10.058641 10.111658 9.203645 8.147076 34 H 5.108782 6.001949 5.846321 4.728038 3.535711 35 H 6.800742 8.070117 8.398166 7.541142 6.166372 36 H 2.928619 4.249019 5.271974 5.285930 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251518 9.044763 8.667681 7.393287 6.409454 42 H 11.919849 12.916808 12.744677 11.534959 10.414689 43 H 11.054067 12.214033 12.316560 11.267978 10.004394 44 H 7.091741 8.249151 8.559215 7.780420 6.544218 45 H 5.418943 6.518991 6.815081 6.093769 4.902960 46 H 6.434934 7.421305 7.300128 6.144268 4.914784 47 H 6.773299 7.928661 8.083766 7.120456 5.809584 48 H 7.826726 8.928722 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615722 6.440107 7.206123 7.217651 33 H 3.136289 3.644312 4.053010 4.054685 3.593222 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995556 5.051513 4.098466 36 H 7.294989 8.308512 9.595731 10.023720 9.207847 37 H 8.336880 9.143944 10.513531 11.160253 10.517629 38 H 10.053577 10.631699 12.017006 12.847744 12.383263 39 H 8.141687 8.176632 9.460162 10.594236 10.575126 40 H 5.886803 6.115961 7.455500 8.464839 8.307025 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922816 4.978565 4.044928 45 H 3.459633 4.486915 5.711446 6.133840 5.429307 46 H 3.321230 3.652124 4.734628 5.440584 5.223458 47 H 4.004872 4.723970 5.637179 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479173 0.000000 33 H 3.097837 4.160907 0.000000 34 H 4.431995 4.999034 4.948895 0.000000 35 H 2.827372 7.117695 4.776942 3.481403 0.000000 36 H 7.848136 8.728329 8.546198 5.224230 5.204021 37 H 9.140554 8.371124 9.278331 5.638600 6.814365 38 H 11.037100 9.115478 10.903042 7.026455 8.939471 39 H 9.435261 7.361245 9.473867 5.014778 8.079275 40 H 7.117546 6.436943 7.552912 2.747233 5.623717 41 H 3.368710 5.271320 4.201184 3.168953 4.519357 42 H 3.389584 7.988485 4.821703 6.929528 6.058660 43 H 2.135534 8.008319 4.105464 6.553393 4.570351 44 H 2.801737 5.152646 2.686773 3.638923 2.562762 45 H 4.102394 4.592406 3.791099 2.551828 3.022914 46 H 4.247161 7.396638 6.232341 2.647488 3.061983 47 H 4.426497 8.581567 6.823106 3.881604 2.514066 48 H 3.065147 7.872419 5.721181 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807335 10.091246 7.329138 5.426689 42 H 11.086758 12.243451 13.919484 11.570093 9.483839 43 H 9.718839 11.164155 13.134046 11.538745 9.227555 44 H 6.027995 7.105895 9.058774 8.293881 6.098502 45 H 4.823529 5.523740 7.339794 6.663896 4.587517 46 H 5.805580 6.870576 8.446515 6.371672 4.036131 47 H 5.371660 6.958680 8.857633 7.539987 5.153644 48 H 6.700755 8.106612 9.918255 8.081822 5.696863 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978337 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491015 6.396254 6.058945 4.762470 4.400699 47 H 4.892264 6.873390 5.985405 4.909549 4.820882 48 H 3.550015 5.132249 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901158606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000060 -0.000000483 2 9 0.000000228 0.000000526 0.000000338 3 9 0.000000316 0.000000929 0.000000223 4 8 0.000000040 0.000000160 0.000000268 5 7 0.000000311 0.000000214 0.000000511 6 7 -0.000000010 -0.000000226 0.000000287 7 7 0.000000221 0.000000125 0.000000826 8 7 -0.000000192 -0.000000203 -0.000000088 9 7 -0.000000372 -0.000001308 -0.000000624 10 6 0.000000078 0.000000003 0.000000985 11 6 0.000000036 0.000000062 0.000000645 12 6 -0.000000225 0.000000103 0.000000417 13 6 -0.000000040 0.000000090 0.000000009 14 6 -0.000000042 0.000000431 -0.000000088 15 6 0.000000131 0.000000391 -0.000000385 16 6 0.000000126 0.000000018 -0.000000137 17 6 -0.000000087 -0.000000531 -0.000000181 18 6 0.000000038 -0.000000304 -0.000000663 19 6 -0.000000265 -0.000001182 -0.000000459 20 6 -0.000000192 -0.000000631 -0.000000361 21 6 -0.000000267 -0.000000839 -0.000000371 22 6 -0.000000497 -0.000000958 -0.000000396 23 6 -0.000000264 -0.000000958 -0.000000658 24 6 -0.000000137 -0.000000722 -0.000000555 25 6 -0.000000256 -0.000000481 -0.000000466 26 6 0.000000046 0.000000542 0.000000244 27 6 0.000000126 0.000000674 0.000000191 28 6 0.000000301 0.000000835 0.000000374 29 6 0.000000214 0.000001012 0.000000332 30 6 0.000000260 0.000000916 0.000000329 31 6 0.000000298 0.000000590 0.000000482 32 1 0.000000081 -0.000000202 0.000000779 33 1 0.000000209 0.000000307 0.000000774 34 1 0.000000043 0.000000082 -0.000000284 35 1 0.000000032 0.000000246 -0.000000031 36 1 -0.000000234 -0.000000548 -0.000000403 37 1 -0.000000269 -0.000000922 -0.000000391 38 1 -0.000000367 -0.000001228 -0.000000478 39 1 -0.000000215 -0.000000642 -0.000000545 40 1 -0.000000137 -0.000000313 -0.000000378 41 1 0.000000164 0.000000501 0.000000055 42 1 0.000000334 0.000001190 0.000000412 43 1 0.000000311 0.000000985 0.000000460 44 1 0.000000070 0.000000148 0.000000428 45 1 0.000000065 -0.000000168 0.000000197 46 1 -0.000000008 0.000000327 -0.000000416 47 1 0.000000022 0.000000414 -0.000000472 48 1 0.000000101 0.000000603 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000058 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.59D-11 DEPred=-1.32D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.22490201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 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D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.345199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003625 10.810993 2.800690 3 9 0 2.378681 9.373284 -0.043543 4 8 0 1.081968 8.428589 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112953 10.926791 5.956974 7 7 0 2.706333 12.604625 4.562063 8 7 0 -0.487935 7.381314 6.489933 9 7 0 3.762716 4.214041 11.975190 10 6 0 3.041599 11.794653 5.598161 11 6 0 1.484724 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339805 4.376192 15 6 0 -1.360908 7.115041 3.454437 16 6 0 -1.473501 7.892415 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979417 4.694993 11.263835 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114480 6.364928 10.059890 22 6 0 0.815816 5.791407 10.910032 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268818 5.362945 9.014390 25 6 0 1.328928 5.935802 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325414 10.512474 0.051785 30 6 0 -0.793239 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993760 11.848195 6.108820 33 1 0 0.841435 12.588991 3.495925 34 1 0 0.910509 7.991736 5.326741 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733397 7.070413 8.955202 37 1 0 -1.028039 6.773286 10.479552 38 1 0 0.624564 5.739820 11.976435 39 1 0 3.197528 4.971915 8.612787 40 1 0 1.520104 5.989996 7.106792 41 1 0 1.956575 8.684919 2.416843 42 1 0 0.447552 10.832056 -0.976957 43 1 0 -1.582528 11.482811 0.372540 44 1 0 -0.939802 11.085920 4.832632 45 1 0 -0.256294 10.108686 6.144612 46 1 0 -0.477087 6.499358 3.636593 47 1 0 -2.252746 6.509397 3.634595 48 1 0 -1.361428 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790533 0.000000 5 N 5.437631 3.888978 5.596780 2.839469 0.000000 6 N 5.918185 5.188617 6.204047 3.084473 1.348401 7 N 7.623484 5.338843 5.635647 4.481768 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152310 9.015061 10.156668 10 C 7.200606 5.852155 6.175055 4.054933 2.080287 11 C 6.592679 4.030836 5.232568 3.793912 1.345090 12 C 4.083424 3.011652 5.823214 2.419771 1.444008 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257996 17 C 1.713459 6.328851 9.522844 4.978926 5.913618 18 C 2.540977 6.344314 8.776015 4.075628 5.330351 19 C 8.184338 11.569830 12.251697 7.980689 9.156942 20 C 3.980199 7.628678 9.475722 4.753258 6.040096 21 C 4.696307 8.719652 10.832608 6.077257 7.038134 22 C 6.070202 9.945195 11.629841 6.963834 7.947087 23 C 6.760150 10.211670 11.211529 6.766889 7.989237 24 C 6.292576 9.302960 9.906616 5.608478 7.124731 25 C 4.977727 7.983198 8.967958 4.470126 6.101118 26 C 5.258971 2.373200 3.623438 2.355922 3.014536 27 C 6.417997 3.622421 2.346361 2.645977 3.656089 28 C 7.587220 4.076508 1.342097 4.031135 4.674181 29 C 7.832237 3.615248 2.350053 4.943555 5.149044 30 C 6.917966 2.342494 3.607040 4.794257 4.712975 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984183 6.927346 6.825337 4.780878 3.122297 33 H 6.780883 3.426222 5.023119 4.279757 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221731 35 H 2.841471 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238958 10.602545 6.042804 6.837492 37 H 4.420316 8.730393 11.362273 6.580470 7.292244 38 H 6.767612 10.808259 12.679071 7.986232 8.798265 39 H 7.118223 9.743064 9.745492 5.795163 7.449781 40 H 4.921008 7.362146 7.956826 3.617940 5.598896 41 H 6.556371 4.511176 2.589501 2.246678 3.767641 42 H 8.865998 4.503258 2.593943 5.987685 6.118057 43 H 7.358194 2.554325 4.507151 5.763673 5.444106 44 H 4.150888 2.309998 6.141867 3.358601 2.072825 45 H 3.490243 3.837735 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473414 2.616820 5.170677 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471176 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165241 11.245990 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932380 0.000000 11 C 2.201813 1.320710 5.656392 11.324933 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296251 4.405667 2.967811 10.007298 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012183 8.027278 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230969 10.370661 6.482978 1.162281 9.083441 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527325 8.781623 3.730563 4.829838 7.703880 22 C 7.251726 9.502142 4.874921 3.508114 8.319198 23 C 7.175276 9.381414 5.086049 2.591316 8.147596 24 C 6.350471 8.512142 4.248105 3.509707 7.323571 25 C 5.516696 7.707585 2.867415 4.831875 6.624759 26 C 4.029913 4.367324 4.424534 11.343389 4.657600 27 C 4.405115 4.470041 5.182394 11.512820 4.780399 28 C 5.492097 5.049194 6.531705 12.827140 5.631174 29 C 6.183706 5.512575 7.205238 13.915922 6.307451 30 C 5.923186 5.425261 6.685441 13.785937 6.214370 31 C 4.914948 4.873026 5.359981 12.565629 5.439396 32 H 2.099875 2.149909 6.339074 9.630575 1.081780 33 H 3.230546 2.148194 6.152334 12.270762 3.145011 34 H 3.233824 5.008838 1.918665 8.161368 4.367767 35 H 5.082276 6.128907 3.320838 10.942391 6.139609 36 H 6.880998 8.917277 3.349076 7.712242 8.181610 37 H 6.897184 9.108607 4.071667 5.633649 8.099633 38 H 8.084175 10.316599 5.833856 3.489412 9.120605 39 H 6.609856 8.654935 4.888185 3.492787 7.460700 40 H 5.103480 7.185827 2.519624 5.646647 6.187484 41 H 4.193206 4.530806 4.925959 10.705741 4.579139 42 H 7.131756 6.238977 8.278719 14.917994 7.133572 43 H 6.719498 6.099582 7.445999 14.697896 6.984763 44 H 3.257112 3.959036 4.083495 10.970530 4.115810 45 H 2.513531 4.184655 2.758888 9.213844 3.743955 46 H 5.629800 6.947297 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782269 4.812768 3.912264 4.670024 18 C 6.663250 4.379514 4.266002 3.667915 4.343603 19 C 10.363282 8.961947 8.923802 8.915196 9.256444 20 C 7.376893 5.359679 5.278815 4.930376 5.474306 21 C 8.370732 6.405234 6.525340 6.142855 6.763746 22 C 9.248894 7.484385 7.591484 7.340467 7.878835 23 C 9.245326 7.672714 7.624176 7.538422 7.927537 24 C 8.354851 6.826154 6.591798 6.594008 6.867156 25 C 7.378053 5.627189 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360858 4.392169 3.848246 4.420255 4.636862 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624357 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872067 4.948581 5.669579 37 H 8.617730 6.560506 6.818316 6.309484 7.041296 38 H 10.089360 8.347538 8.554458 8.272138 8.857640 39 H 8.600598 7.281829 6.932481 7.069982 7.209778 40 H 6.823163 5.136240 4.616777 4.606910 4.785985 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520426 6.128240 5.434207 6.172838 6.060031 43 H 5.011317 5.073067 4.697480 5.095205 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288326 6.759537 27 C 4.869350 7.232395 6.549338 10.522924 7.366382 28 C 6.123720 8.524806 7.901937 11.858106 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212473 7.959489 12.726235 9.090408 31 C 4.526732 6.850622 6.606918 11.485194 7.761883 32 H 6.755059 7.924996 7.037809 8.875324 7.129681 33 H 5.723045 7.621161 7.213007 11.279477 8.074446 34 H 2.433735 4.182069 3.166858 7.099154 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129845 6.270822 9.758842 6.901164 42 H 7.638100 10.050519 9.624705 13.925188 10.613750 43 H 6.513481 8.772834 8.661211 13.620064 9.866843 44 H 3.380943 5.136986 5.004849 9.877479 6.125026 45 H 2.551098 3.918053 3.530347 8.123075 4.475490 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028009 7.919011 6.708074 27 C 8.699071 9.606966 9.361173 8.138784 7.053641 28 C 10.081875 10.990146 10.720333 9.476308 8.415468 29 C 10.842408 11.850338 11.706965 10.517737 9.375585 30 C 10.324190 11.431944 11.451328 10.356729 9.125754 31 C 8.970239 10.101694 10.182173 9.139725 7.877107 32 H 7.909160 8.356773 8.081540 7.312745 6.805671 33 H 9.096064 10.058668 10.111659 9.203621 8.147051 34 H 5.108797 6.001963 5.846327 4.728034 3.535704 35 H 6.800746 8.070120 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044778 8.667689 7.393284 6.409448 42 H 11.919861 12.916821 12.744683 11.534956 10.414683 43 H 11.054078 12.214045 12.316564 11.267973 10.004388 44 H 7.091766 8.249173 8.559222 7.780411 6.544207 45 H 5.418970 6.519014 6.815087 6.093758 4.902945 46 H 6.434928 7.421301 7.300131 6.144277 4.914794 47 H 6.773290 7.928655 8.083770 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615747 6.440137 7.206149 7.217668 33 H 3.136271 3.644286 4.052983 4.054664 3.593208 34 H 3.193805 3.608973 4.993720 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294990 8.308512 9.595730 10.023719 9.207848 37 H 8.336902 9.143965 10.513551 11.160273 10.517649 38 H 10.053595 10.631718 12.017025 12.847763 12.383280 39 H 8.141675 8.176621 9.460151 10.594225 10.575115 40 H 5.886785 6.115943 7.455483 8.464823 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652124 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728329 8.546218 5.224233 5.204019 37 H 9.140575 8.371169 9.278384 5.638621 6.814372 38 H 11.037117 9.115516 10.903084 7.026473 8.939476 39 H 9.435249 7.361187 9.473822 5.014766 8.079272 40 H 7.117529 6.436880 7.552860 2.747208 5.623713 41 H 3.368710 5.271350 4.201159 3.168953 4.519356 42 H 3.389585 7.988514 4.821684 6.929528 6.058659 43 H 2.135534 8.008333 4.105456 6.553392 4.570351 44 H 2.801734 5.152645 2.686785 3.638924 2.562765 45 H 4.102391 4.592399 3.791104 2.551827 3.022913 46 H 4.247164 7.396650 6.232328 2.647492 3.061983 47 H 4.426495 8.581573 6.823097 3.881607 2.514063 48 H 3.065148 7.872430 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761952 4.299079 4.957620 2.473512 0.000000 41 H 8.206863 8.807357 10.091267 7.329126 5.426670 42 H 11.086756 12.243471 13.919503 11.570083 9.483824 43 H 9.718840 11.164174 13.134063 11.538734 9.227541 44 H 6.028007 7.105935 9.058806 8.293861 6.098474 45 H 4.823541 5.523784 7.339827 6.663872 4.587482 46 H 5.805570 6.870566 8.446508 6.371686 4.036150 47 H 5.371649 6.958662 8.857621 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820881 48 H 3.550007 5.132244 4.546222 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898535592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2282 255. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000000251 0.000000021 2 9 0.000000108 0.000000573 0.000000311 3 9 0.000000195 0.000001007 0.000000292 4 8 0.000000091 0.000000208 -0.000000302 5 7 -0.000000176 -0.000000086 0.000000465 6 7 0.000000102 -0.000000090 0.000000833 7 7 -0.000000009 0.000000042 0.000000908 8 7 0.000000194 -0.000000205 -0.000000342 9 7 -0.000000446 -0.000001253 -0.000000681 10 6 0.000000106 -0.000000117 0.000000421 11 6 0.000000340 0.000000364 0.000000816 12 6 0.000000305 0.000000040 0.000000232 13 6 0.000000200 0.000000393 0.000000224 14 6 0.000000162 0.000000037 -0.000000176 15 6 -0.000000018 0.000000427 -0.000000287 16 6 -0.000000388 0.000000015 -0.000000315 17 6 -0.000000166 -0.000000308 -0.000000528 18 6 -0.000000429 -0.000000481 0.000000098 19 6 -0.000000272 -0.000001190 -0.000000559 20 6 -0.000000199 -0.000000540 -0.000000445 21 6 -0.000000260 -0.000000824 -0.000000493 22 6 -0.000000246 -0.000001021 -0.000000541 23 6 -0.000000389 -0.000000913 -0.000000442 24 6 -0.000000315 -0.000000681 -0.000000549 25 6 -0.000000158 -0.000000550 -0.000000396 26 6 0.000000234 0.000000469 0.000000184 27 6 0.000000271 0.000000565 0.000000127 28 6 0.000000182 0.000000906 0.000000129 29 6 0.000000371 0.000000974 0.000000431 30 6 0.000000307 0.000000857 0.000000398 31 6 0.000000056 0.000000739 0.000000086 32 1 0.000000015 -0.000000226 0.000000776 33 1 0.000000168 0.000000375 0.000000786 34 1 -0.000000085 -0.000000096 0.000000202 35 1 0.000000092 0.000000375 -0.000000029 36 1 -0.000000127 -0.000000578 -0.000000462 37 1 -0.000000251 -0.000000869 -0.000000376 38 1 -0.000000344 -0.000001195 -0.000000501 39 1 -0.000000216 -0.000000679 -0.000000513 40 1 -0.000000125 -0.000000361 -0.000000462 41 1 0.000000121 0.000000534 0.000000160 42 1 0.000000352 0.000001176 0.000000466 43 1 0.000000294 0.000000982 0.000000467 44 1 0.000000096 0.000000153 0.000000409 45 1 -0.000000040 -0.000000085 0.000000356 46 1 0.000000084 0.000000379 -0.000000399 47 1 0.000000038 0.000000390 -0.000000497 48 1 0.000000119 0.000000620 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000468 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 0.000000065 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= -5.46D-12 DEPred=-1.35D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.39461062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.608628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691587 2 9 0 -2.003628 10.810982 2.800685 3 9 0 2.378699 9.373302 -0.043530 4 8 0 1.081968 8.428585 4.470359 5 7 0 1.113417 11.198615 5.093704 6 7 0 2.112954 10.926786 5.956965 7 7 0 2.706311 12.604639 4.562068 8 7 0 -0.487939 7.381306 6.489929 9 7 0 3.762717 4.214037 11.975183 10 6 0 3.041593 11.794655 5.598151 11 6 0 1.484701 12.195798 4.270878 12 6 0 -0.111034 10.433425 5.112744 13 6 0 -0.055894 9.193763 4.179900 14 6 0 -1.351452 8.339798 4.376189 15 6 0 -1.360900 7.115035 3.454433 16 6 0 -1.473504 7.892409 5.806008 17 6 0 -2.183345 7.278053 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979416 4.694989 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114462 6.364964 10.059892 22 6 0 0.815834 5.791442 10.910034 23 6 0 2.015228 5.285471 10.389866 24 6 0 2.268799 5.362905 9.014381 25 6 0 1.328908 5.935764 8.172652 26 6 0 0.064173 9.648491 2.730735 27 6 0 1.180774 9.295847 1.972503 28 6 0 1.292598 9.728455 0.660370 29 6 0 0.325425 10.512480 0.051790 30 6 0 -0.793233 10.871530 0.796051 31 6 0 -0.902960 10.438549 2.106960 32 1 0 3.993759 11.848194 6.108800 33 1 0 0.841401 12.589013 3.495952 34 1 0 0.910508 7.991731 5.326743 35 1 0 -2.211840 8.971952 4.139190 36 1 0 -2.733394 7.070422 8.955205 37 1 0 -1.028005 6.773354 10.479559 38 1 0 0.624598 5.739884 11.976441 39 1 0 3.197494 4.971846 8.612773 40 1 0 1.520070 5.989929 7.106779 41 1 0 1.956584 8.684929 2.416853 42 1 0 0.447567 10.832065 -0.976950 43 1 0 -1.582524 11.482806 0.372537 44 1 0 -0.939809 11.085911 4.832634 45 1 0 -0.256301 10.108679 6.144616 46 1 0 -0.477076 6.499357 3.636590 47 1 0 -2.252736 6.509385 3.634589 48 1 0 -1.361421 7.422659 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637519 4.240818 4.790532 0.000000 5 N 5.437621 3.888981 5.596775 2.839475 0.000000 6 N 5.918183 5.188619 6.204021 3.084467 1.348401 7 N 7.623473 5.338840 5.635637 4.481778 2.190172 8 N 2.553851 5.260278 7.407547 2.764067 4.368711 9 N 9.343694 12.686286 13.152300 9.015054 10.156666 10 C 7.200602 5.852152 6.175026 4.054931 2.080286 11 C 6.592666 4.030835 5.232575 3.793927 1.345091 12 C 4.083414 3.011658 5.823212 2.419772 1.444008 13 C 4.031016 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002382 5.875038 2.436860 3.842297 15 C 3.713134 3.807954 5.596438 2.953832 5.048275 16 C 1.735386 4.222685 7.158883 2.932896 4.257997 17 C 1.713459 6.328848 9.522846 4.978923 5.913607 18 C 2.540977 6.344312 8.776016 4.075626 5.330347 19 C 8.184336 11.569828 12.251688 7.980682 9.156940 20 C 3.980198 7.628676 9.475719 4.753254 6.040092 21 C 4.696307 8.719640 10.832594 6.077241 7.038103 22 C 6.070203 9.945185 11.629826 6.963818 7.947060 23 C 6.760148 10.211668 11.211522 6.766883 7.989234 24 C 6.292574 9.302967 9.906620 5.608484 7.124754 25 C 4.977724 7.983207 8.967964 4.470135 6.101144 26 C 5.258971 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645977 3.656086 28 C 7.587224 4.076509 1.342097 4.031135 4.674177 29 C 7.832240 3.615248 2.350053 4.943555 5.149040 30 C 6.917967 2.342494 3.607040 4.794257 4.712974 31 C 5.597731 1.353304 4.065543 3.683144 3.682949 32 H 7.984182 6.927343 6.825297 4.780872 3.122297 33 H 6.780865 3.426220 5.023148 4.279779 2.135419 34 H 4.107565 4.777168 5.736215 0.976541 3.221736 35 H 2.841473 2.284071 6.223285 3.354712 4.114178 36 H 2.448495 7.238955 10.602547 6.042801 6.837480 37 H 4.420318 8.730372 11.362252 6.580445 7.292192 38 H 6.767613 10.808243 12.679050 7.986211 8.798225 39 H 7.118221 9.743078 9.745503 5.795178 7.449824 40 H 4.921004 7.362163 7.956845 3.617967 5.598950 41 H 6.556374 4.511176 2.589502 2.246676 3.767636 42 H 8.866001 4.503258 2.593942 5.987684 6.118052 43 H 7.358194 2.554325 4.507150 5.763673 5.444105 44 H 4.150874 2.310004 6.141865 3.358602 2.072823 45 H 3.490232 3.837742 6.765882 2.723383 2.041691 46 H 4.206345 4.649646 5.473417 2.616813 5.170675 47 H 3.463878 4.388757 6.571207 3.937269 5.953896 48 H 4.608628 3.471173 4.877815 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418964 0.000000 9 N 9.165242 11.245998 7.628084 0.000000 10 C 1.320725 1.357187 5.721059 9.932388 0.000000 11 C 2.201814 1.320710 5.656398 11.324936 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296245 4.405668 2.967810 10.007292 4.286082 14 C 4.603637 5.889726 2.476340 10.045961 5.720846 15 C 5.732345 6.921331 3.169731 10.357143 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012180 8.027269 2.305312 7.756419 7.328321 18 C 5.224957 7.352868 1.377459 6.859067 6.529220 19 C 8.230970 10.370668 6.482976 1.162281 9.083448 20 C 5.612497 7.850213 2.461055 5.390268 6.832291 21 C 6.527298 8.781594 3.730560 4.829838 7.703854 22 C 7.251701 9.502118 4.874918 3.508114 8.319175 23 C 7.175277 9.381421 5.086047 2.591316 8.147603 24 C 6.350500 8.512181 4.248105 3.509706 7.323608 25 C 5.516729 7.707623 2.867417 4.831874 6.624798 26 C 4.029901 4.367320 4.424534 11.343383 4.657588 27 C 4.405095 4.470035 5.182394 11.512812 4.780378 28 C 5.492076 5.049185 6.531706 12.827131 5.631149 29 C 6.183689 5.512564 7.205238 13.915914 6.307429 30 C 5.923176 5.425252 6.685441 13.785931 6.214355 31 C 4.914941 4.873021 5.359981 12.565624 5.439387 32 H 2.099874 2.149909 6.339083 9.630586 1.081780 33 H 3.230547 2.148194 6.152338 12.270765 3.145010 34 H 3.233822 5.008848 1.918664 8.161362 4.367770 35 H 5.082275 6.128903 3.320838 10.942388 6.139607 36 H 6.880994 8.917265 3.349076 7.712241 8.181605 37 H 6.897136 9.108552 4.071661 5.633650 8.099583 38 H 8.084136 10.316556 5.833851 3.489413 9.120565 39 H 6.609906 8.654999 4.888188 3.492785 7.460762 40 H 5.103542 7.185897 2.519629 5.646646 6.187554 41 H 4.193181 4.530802 4.925959 10.705730 4.579115 42 H 7.131737 6.238964 8.278720 14.917985 7.133548 43 H 6.719490 6.099572 7.445999 14.697891 6.984751 44 H 3.257116 3.959032 4.083492 10.970524 4.115810 45 H 2.513539 4.184656 2.758888 9.213839 3.743960 46 H 5.629789 6.947297 2.986553 9.629676 6.653490 47 H 6.630694 7.912300 3.468100 10.536593 7.734311 48 H 6.079510 6.931706 4.176624 11.319175 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880322 3.914572 2.559385 1.532894 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204848 4.782258 4.812764 3.912265 4.670031 18 C 6.663247 4.379507 4.265999 3.667915 4.343605 19 C 10.363285 8.961941 8.923796 8.915192 9.256438 20 C 7.376891 5.359672 5.278811 4.930374 5.474304 21 C 8.370701 6.405206 6.525323 6.142850 6.763749 22 C 9.248868 7.484361 7.591469 7.340462 7.878836 23 C 9.245328 7.672707 7.624170 7.538419 7.927533 24 C 8.354882 6.826166 6.591803 6.594007 6.867146 25 C 7.378085 5.627204 5.336132 5.232289 5.557638 26 C 3.298290 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662263 28 C 4.377266 4.721314 3.806759 4.767251 4.655944 29 C 4.688090 5.080355 4.350369 5.121806 5.095519 30 C 4.360859 4.392171 3.848247 4.420256 4.636863 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212135 6.624354 7.623702 33 H 1.081186 2.857920 3.577800 4.862022 5.900534 34 H 4.372497 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124330 5.740303 5.872063 4.948583 5.669588 37 H 8.617675 6.560462 6.818291 6.309476 7.041303 38 H 10.089317 8.347504 8.554438 8.272132 8.857644 39 H 8.600651 7.281855 6.932495 7.069983 7.209764 40 H 6.823225 5.136276 4.616799 4.606913 4.785967 41 H 3.998285 3.821009 2.723474 3.860209 3.814033 42 H 5.520428 6.128240 5.434207 6.172841 6.060035 43 H 5.011316 5.073070 4.697481 5.095206 5.350199 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217809 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719705 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403748 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288320 6.759534 27 C 4.869352 7.232395 6.549338 10.522916 7.366379 28 C 6.123722 8.524807 7.901937 11.858098 8.746117 29 C 6.573579 8.983548 8.547984 12.907235 9.543141 30 C 5.868355 8.212472 7.959488 12.726230 9.090405 31 C 4.526732 6.850620 6.606917 11.485190 7.761880 32 H 6.755064 7.924996 7.037815 8.875335 7.129687 33 H 5.723045 7.621144 7.213001 11.279479 8.074442 34 H 2.433736 4.182065 3.166854 7.099147 3.777693 35 H 2.118687 4.260687 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684992 4.592127 2.151248 41 H 4.886713 7.129845 6.270820 9.758832 6.901159 42 H 7.638103 10.050519 9.624704 13.925181 10.613747 43 H 6.513481 8.772833 8.661210 13.620059 9.866841 44 H 3.380938 5.136972 5.004841 9.877473 6.125017 45 H 2.551097 3.918040 3.530339 8.123069 4.475483 46 H 2.764025 4.794101 4.184391 8.566089 5.079598 47 H 2.689798 4.480959 4.392637 9.427235 5.577712 48 H 3.434260 5.704089 5.399931 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033057 9.074291 9.028004 7.919017 6.708082 27 C 8.699056 9.606951 9.361166 8.138788 7.053648 28 C 10.081861 10.990132 10.720326 9.476312 8.415474 29 C 10.842394 11.850324 11.706959 10.517741 9.375592 30 C 10.324177 11.431931 11.451323 10.356734 9.125761 31 C 8.970226 10.101681 10.182169 9.139730 7.877114 32 H 7.909136 8.356752 8.081550 7.312788 6.805714 33 H 9.096031 10.058640 10.111659 9.203649 8.147080 34 H 5.108780 6.001948 5.846321 4.728039 3.535712 35 H 6.800742 8.070116 8.398166 7.541142 6.166372 36 H 2.928620 4.249020 5.271975 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251516 9.044761 8.667681 7.393287 6.409455 42 H 11.919848 12.916807 12.744677 11.534960 10.414689 43 H 11.054066 12.214033 12.316560 11.267978 10.004394 44 H 7.091739 8.249150 8.559215 7.780421 6.544219 45 H 5.418940 6.518989 6.815081 6.093771 4.902962 46 H 6.434934 7.421304 7.300126 6.144265 4.914782 47 H 6.773300 7.928661 8.083764 7.120453 5.809581 48 H 7.826726 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615720 6.440105 7.206121 7.217649 33 H 3.136290 3.644313 4.053011 4.054686 3.593222 34 H 3.193806 3.608974 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294988 8.308512 9.595731 10.023719 9.207847 37 H 8.336878 9.143942 10.513529 11.160251 10.517628 38 H 10.053575 10.631698 12.017005 12.847743 12.383261 39 H 8.141688 8.176634 9.460163 10.594237 10.575128 40 H 5.886805 6.115963 7.455502 8.464840 8.307026 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978565 4.044928 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652124 4.734628 5.440584 5.223458 47 H 4.004872 4.723970 5.637179 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234874 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479172 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999036 4.948896 0.000000 35 H 2.827372 7.117695 4.776941 3.481403 0.000000 36 H 7.848136 8.728329 8.546196 5.224229 5.204021 37 H 9.140553 8.371121 9.278327 5.638598 6.814365 38 H 11.037098 9.115477 10.903040 7.026453 8.939471 39 H 9.435262 7.361256 9.473873 5.014779 8.079275 40 H 7.117547 6.436953 7.552918 2.747236 5.623717 41 H 3.368710 5.271318 4.201186 3.168953 4.519357 42 H 3.389584 7.988482 4.821704 6.929528 6.058660 43 H 2.135534 8.008317 4.105463 6.553393 4.570350 44 H 2.801737 5.152646 2.686773 3.638923 2.562761 45 H 4.102395 4.592407 3.791098 2.551828 3.022915 46 H 4.247161 7.396637 6.232341 2.647487 3.061983 47 H 4.426497 8.581567 6.823106 3.881603 2.514066 48 H 3.065148 7.872419 5.721181 3.743926 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306568 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300533 4.958342 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807333 10.091244 7.329139 5.426691 42 H 11.086757 12.243450 13.919483 11.570094 9.483840 43 H 9.718839 11.164153 13.134045 11.538746 9.227557 44 H 6.027992 7.105891 9.058772 8.293884 6.098505 45 H 4.823527 5.523736 7.339792 6.663899 4.587521 46 H 5.805580 6.870577 8.446515 6.371668 4.036127 47 H 5.371662 6.958682 8.857634 7.539983 5.153639 48 H 6.700756 8.106612 9.918255 8.081819 5.696860 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491015 6.396255 6.058945 4.762470 4.400698 47 H 4.892264 6.873390 5.985406 4.909549 4.820882 48 H 3.550015 5.132249 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900889703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2250 199. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000047 -0.000000515 2 9 0.000000245 0.000000521 0.000000333 3 9 0.000000334 0.000000924 0.000000211 4 8 0.000000026 0.000000150 0.000000321 5 7 0.000000319 0.000000213 0.000000533 6 7 0.000000003 -0.000000221 0.000000253 7 7 0.000000263 0.000000124 0.000000846 8 7 -0.000000229 -0.000000178 -0.000000126 9 7 -0.000000366 -0.000001312 -0.000000619 10 6 0.000000057 0.000000007 0.000001002 11 6 0.000000016 0.000000052 0.000000627 12 6 -0.000000247 0.000000101 0.000000435 13 6 -0.000000064 0.000000079 -0.000000016 14 6 -0.000000057 0.000000460 -0.000000071 15 6 0.000000137 0.000000385 -0.000000392 16 6 0.000000184 -0.000000008 -0.000000100 17 6 -0.000000118 -0.000000533 -0.000000176 18 6 0.000000082 -0.000000295 -0.000000728 19 6 -0.000000345 -0.000001134 -0.000000526 20 6 -0.000000172 -0.000000644 -0.000000328 21 6 -0.000000252 -0.000000851 -0.000000360 22 6 -0.000000445 -0.000000982 -0.000000404 23 6 -0.000000257 -0.000000960 -0.000000667 24 6 -0.000000130 -0.000000735 -0.000000486 25 6 -0.000000241 -0.000000488 -0.000000463 26 6 0.000000037 0.000000554 0.000000228 27 6 0.000000099 0.000000684 0.000000212 28 6 0.000000316 0.000000818 0.000000402 29 6 0.000000201 0.000001020 0.000000316 30 6 0.000000244 0.000000920 0.000000339 31 6 0.000000329 0.000000564 0.000000522 32 1 0.000000082 -0.000000202 0.000000781 33 1 0.000000198 0.000000311 0.000000762 34 1 0.000000059 0.000000100 -0.000000328 35 1 0.000000037 0.000000233 -0.000000030 36 1 -0.000000252 -0.000000551 -0.000000369 37 1 -0.000000276 -0.000000922 -0.000000391 38 1 -0.000000365 -0.000001228 -0.000000487 39 1 -0.000000231 -0.000000633 -0.000000541 40 1 -0.000000141 -0.000000310 -0.000000370 41 1 0.000000162 0.000000504 0.000000046 42 1 0.000000335 0.000001195 0.000000398 43 1 0.000000308 0.000000988 0.000000457 44 1 0.000000074 0.000000148 0.000000429 45 1 0.000000077 -0.000000162 0.000000179 46 1 -0.000000020 0.000000328 -0.000000419 47 1 0.000000024 0.000000415 -0.000000473 48 1 0.000000100 0.000000598 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000064 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= 1.96D-11 DEPred=-1.61D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.27291379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000023 0.000004 NO Predicted change in Energy=-1.598185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691585 2 9 0 -2.003625 10.810993 2.800691 3 9 0 2.378681 9.373284 -0.043543 4 8 0 1.081968 8.428589 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112953 10.926792 5.956975 7 7 0 2.706333 12.604625 4.562063 8 7 0 -0.487935 7.381314 6.489932 9 7 0 3.762716 4.214040 11.975190 10 6 0 3.041599 11.794654 5.598162 11 6 0 1.484724 12.195784 4.270864 12 6 0 -0.111030 10.433431 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339804 4.376192 15 6 0 -1.360907 7.115041 3.454437 16 6 0 -1.473501 7.892415 5.806011 17 6 0 -2.183345 7.278048 8.048580 18 6 0 -0.863624 7.033494 7.768709 19 6 0 2.979416 4.694992 11.263835 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114479 6.364928 10.059890 22 6 0 0.815816 5.791407 10.910032 23 6 0 2.015229 5.285473 10.389870 24 6 0 2.268818 5.362943 9.014390 25 6 0 1.328927 5.935801 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325414 10.512474 0.051785 30 6 0 -0.793239 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993759 11.848196 6.108820 33 1 0 0.841435 12.588990 3.495924 34 1 0 0.910509 7.991736 5.326741 35 1 0 -2.211840 8.971959 4.139196 36 1 0 -2.733397 7.070414 8.955202 37 1 0 -1.028038 6.773287 10.479553 38 1 0 0.624565 5.739821 11.976435 39 1 0 3.197527 4.971913 8.612787 40 1 0 1.520103 5.989994 7.106792 41 1 0 1.956575 8.684919 2.416843 42 1 0 0.447552 10.832056 -0.976957 43 1 0 -1.582528 11.482811 0.372540 44 1 0 -0.939802 11.085920 4.832632 45 1 0 -0.256294 10.108686 6.144612 46 1 0 -0.477086 6.499357 3.636593 47 1 0 -2.252746 6.509396 3.634595 48 1 0 -1.361428 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790533 0.000000 5 N 5.437630 3.888978 5.596780 2.839469 0.000000 6 N 5.918184 5.188617 6.204048 3.084474 1.348401 7 N 7.623483 5.338843 5.635647 4.481768 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152311 9.015062 10.156669 10 C 7.200605 5.852154 6.175056 4.054933 2.080287 11 C 6.592678 4.030835 5.232568 3.793912 1.345090 12 C 4.083423 3.011651 5.823214 2.419771 1.444009 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257996 17 C 1.713459 6.328851 9.522844 4.978926 5.913618 18 C 2.540977 6.344313 8.776015 4.075629 5.330351 19 C 8.184338 11.569831 12.251698 7.980689 9.156943 20 C 3.980199 7.628678 9.475722 4.753258 6.040096 21 C 4.696307 8.719652 10.832608 6.077257 7.038133 22 C 6.070203 9.945195 11.629841 6.963834 7.947087 23 C 6.760150 10.211670 11.211530 6.766889 7.989237 24 C 6.292576 9.302960 9.906617 5.608479 7.124732 25 C 4.977727 7.983199 8.967958 4.470127 6.101119 26 C 5.258971 2.373200 3.623438 2.355922 3.014536 27 C 6.417997 3.622421 2.346361 2.645977 3.656089 28 C 7.587220 4.076508 1.342097 4.031135 4.674181 29 C 7.832237 3.615248 2.350053 4.943555 5.149044 30 C 6.917966 2.342494 3.607040 4.794257 4.712975 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984182 6.927346 6.825338 4.780878 3.122297 33 H 6.780882 3.426221 5.023118 4.279756 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221731 35 H 2.841471 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238957 10.602545 6.042804 6.837491 37 H 4.420317 8.730393 11.362273 6.580469 7.292243 38 H 6.767612 10.808259 12.679071 7.986232 8.798265 39 H 7.118223 9.743064 9.745492 5.795164 7.449783 40 H 4.921008 7.362146 7.956827 3.617941 5.598897 41 H 6.556371 4.511176 2.589501 2.246678 3.767642 42 H 8.865998 4.503258 2.593943 5.987685 6.118057 43 H 7.358194 2.554325 4.507151 5.763673 5.444106 44 H 4.150887 2.309997 6.141867 3.358601 2.072825 45 H 3.490243 3.837735 6.765883 2.723380 2.041690 46 H 4.206334 4.649651 5.473414 2.616820 5.170677 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471177 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165243 11.245991 7.628087 0.000000 10 C 1.320725 1.357187 5.721052 9.932382 0.000000 11 C 2.201813 1.320710 5.656393 11.324934 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296252 4.405667 2.967811 10.007299 4.286088 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921330 3.169734 10.357149 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012182 8.027277 2.305312 7.756420 7.328323 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230970 10.370662 6.482978 1.162281 9.083442 20 C 5.612497 7.850211 2.461056 5.390269 6.832288 21 C 6.527325 8.781623 3.730563 4.829838 7.703880 22 C 7.251725 9.502142 4.874921 3.508114 8.319198 23 C 7.175277 9.381415 5.086049 2.591316 8.147597 24 C 6.350472 8.512144 4.248105 3.509707 7.323572 25 C 5.516698 7.707586 2.867415 4.831875 6.624760 26 C 4.029913 4.367324 4.424534 11.343390 4.657600 27 C 4.405116 4.470041 5.182394 11.512821 4.780399 28 C 5.492098 5.049194 6.531705 12.827140 5.631175 29 C 6.183706 5.512575 7.205238 13.915923 6.307451 30 C 5.923186 5.425261 6.685441 13.785937 6.214370 31 C 4.914948 4.873026 5.359981 12.565629 5.439396 32 H 2.099875 2.149909 6.339075 9.630577 1.081780 33 H 3.230546 2.148194 6.152334 12.270763 3.145011 34 H 3.233824 5.008838 1.918665 8.161369 4.367768 35 H 5.082276 6.128907 3.320838 10.942391 6.139610 36 H 6.880997 8.917276 3.349076 7.712243 8.181609 37 H 6.897183 9.108606 4.071667 5.633649 8.099632 38 H 8.084175 10.316599 5.833856 3.489412 9.120605 39 H 6.609859 8.654937 4.888185 3.492787 7.460702 40 H 5.103482 7.185828 2.519624 5.646647 6.187487 41 H 4.193207 4.530806 4.925959 10.705741 4.579140 42 H 7.131756 6.238977 8.278719 14.917994 7.133573 43 H 6.719498 6.099582 7.446000 14.697896 6.984763 44 H 3.257112 3.959037 4.083495 10.970530 4.115810 45 H 2.513531 4.184655 2.758888 9.213844 3.743954 46 H 5.629800 6.947297 2.986555 9.629683 6.653500 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176626 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912264 4.670025 18 C 6.663250 4.379514 4.266002 3.667915 4.343603 19 C 10.363283 8.961948 8.923802 8.915196 9.256443 20 C 7.376893 5.359679 5.278815 4.930376 5.474306 21 C 8.370732 6.405233 6.525340 6.142855 6.763746 22 C 9.248894 7.484385 7.591484 7.340467 7.878834 23 C 9.245327 7.672714 7.624176 7.538422 7.927537 24 C 8.354853 6.826155 6.591798 6.594008 6.867156 25 C 7.378054 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377259 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121803 5.095515 30 C 4.360858 4.392169 3.848246 4.420255 4.636862 31 C 3.670336 3.108358 2.562047 3.123347 3.615404 32 H 3.129562 4.454551 5.212142 6.624357 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124345 5.740314 5.872067 4.948581 5.669580 37 H 8.617730 6.560505 6.818316 6.309484 7.041296 38 H 10.089360 8.347538 8.554458 8.272138 8.857640 39 H 8.600599 7.281830 6.932481 7.069982 7.209777 40 H 6.823164 5.136241 4.616777 4.606910 4.785984 41 H 3.998276 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172838 6.060031 43 H 5.011317 5.073067 4.697480 5.095205 5.350199 44 H 2.725016 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217813 2.780724 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288326 6.759537 27 C 4.869350 7.232395 6.549338 10.522924 7.366383 28 C 6.123720 8.524806 7.901937 11.858107 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212473 7.959489 12.726236 9.090408 31 C 4.526732 6.850622 6.606918 11.485194 7.761883 32 H 6.755059 7.924995 7.037809 8.875325 7.129681 33 H 5.723045 7.621161 7.213007 11.279478 8.074446 34 H 2.433735 4.182069 3.166858 7.099154 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738457 2.728261 4.581932 2.162282 38 H 6.863650 5.067401 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129845 6.270822 9.758842 6.901164 42 H 7.638100 10.050518 9.624705 13.925189 10.613750 43 H 6.513481 8.772834 8.661211 13.620064 9.866843 44 H 3.380942 5.136985 5.004849 9.877480 6.125026 45 H 2.551097 3.918052 3.530347 8.123075 4.475490 46 H 2.764023 4.794091 4.184388 8.566094 5.079598 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028009 7.919012 6.708075 27 C 8.699071 9.606966 9.361173 8.138784 7.053642 28 C 10.081875 10.990146 10.720333 9.476309 8.415468 29 C 10.842408 11.850338 11.706965 10.517737 9.375586 30 C 10.324190 11.431944 11.451328 10.356729 9.125755 31 C 8.970239 10.101694 10.182173 9.139725 7.877107 32 H 7.909159 8.356773 8.081541 7.312747 6.805673 33 H 9.096063 10.058668 10.111659 9.203622 8.147051 34 H 5.108797 6.001963 5.846327 4.728035 3.535704 35 H 6.800746 8.070120 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044778 8.667689 7.393284 6.409449 42 H 11.919861 12.916821 12.744683 11.534956 10.414684 43 H 11.054078 12.214045 12.316564 11.267974 10.004388 44 H 7.091766 8.249173 8.559222 7.780412 6.544207 45 H 5.418969 6.519014 6.815087 6.093758 4.902946 46 H 6.434928 7.421301 7.300130 6.144276 4.914793 47 H 6.773290 7.928655 8.083770 7.120470 5.809598 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440138 7.206150 7.217668 33 H 3.136270 3.644285 4.052982 4.054663 3.593207 34 H 3.193805 3.608973 4.993719 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294990 8.308512 9.595730 10.023719 9.207847 37 H 8.336901 9.143965 10.513551 11.160273 10.517649 38 H 10.053595 10.631718 12.017025 12.847763 12.383280 39 H 8.141675 8.176621 9.460151 10.594226 10.575116 40 H 5.886785 6.115943 7.455484 8.464824 8.307010 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922817 4.978565 4.044926 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321233 3.652124 4.734628 5.440585 5.223461 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827373 7.117698 4.776945 3.481403 0.000000 36 H 7.848137 8.728328 8.546217 5.224233 5.204019 37 H 9.140574 8.371167 9.278384 5.638621 6.814372 38 H 11.037116 9.115516 10.903084 7.026473 8.939477 39 H 9.435249 7.361190 9.473823 5.014766 8.079272 40 H 7.117530 6.436882 7.552861 2.747209 5.623713 41 H 3.368710 5.271351 4.201158 3.168953 4.519356 42 H 3.389585 7.988515 4.821683 6.929528 6.058659 43 H 2.135534 8.008333 4.105455 6.553392 4.570351 44 H 2.801735 5.152645 2.686786 3.638924 2.562765 45 H 4.102391 4.592399 3.791104 2.551827 3.022913 46 H 4.247165 7.396651 6.232328 2.647492 3.061983 47 H 4.426495 8.581573 6.823097 3.881606 2.514063 48 H 3.065149 7.872430 5.721166 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761952 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807357 10.091267 7.329127 5.426670 42 H 11.086756 12.243471 13.919503 11.570083 9.483824 43 H 9.718839 11.164174 13.134062 11.538735 9.227541 44 H 6.028005 7.105934 9.058805 8.293862 6.098475 45 H 4.823541 5.523783 7.339827 6.663873 4.587483 46 H 5.805570 6.870566 8.446508 6.371685 4.036149 47 H 5.371650 6.958663 8.857622 7.540008 5.153670 48 H 6.700749 8.106607 9.918252 8.081830 5.696873 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562912 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396255 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820881 48 H 3.550007 5.132244 4.546223 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898402156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1526. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000000206 -0.000000065 2 9 0.000000126 0.000000573 0.000000294 3 9 0.000000208 0.000001002 0.000000274 4 8 0.000000054 0.000000202 -0.000000289 5 7 -0.000000073 -0.000000067 0.000000492 6 7 0.000000016 -0.000000027 0.000000760 7 7 0.000000017 0.000000165 0.000000788 8 7 -0.000000050 -0.000000131 -0.000000339 9 7 -0.000000429 -0.000001263 -0.000000664 10 6 0.000000085 -0.000000267 0.000000547 11 6 0.000000203 0.000000258 0.000000853 12 6 0.000000336 0.000000064 0.000000250 13 6 0.000000190 0.000000442 0.000000207 14 6 0.000000121 0.000000028 -0.000000120 15 6 -0.000000006 0.000000429 -0.000000288 16 6 -0.000000157 -0.000000071 -0.000000235 17 6 -0.000000125 -0.000000330 -0.000000471 18 6 -0.000000215 -0.000000496 -0.000000045 19 6 -0.000000363 -0.000001134 -0.000000643 20 6 -0.000000210 -0.000000538 -0.000000497 21 6 -0.000000245 -0.000000834 -0.000000504 22 6 -0.000000167 -0.000001063 -0.000000543 23 6 -0.000000367 -0.000000927 -0.000000414 24 6 -0.000000361 -0.000000658 -0.000000519 25 6 -0.000000166 -0.000000548 -0.000000370 26 6 0.000000265 0.000000459 0.000000160 27 6 0.000000212 0.000000573 0.000000185 28 6 0.000000196 0.000000888 0.000000143 29 6 0.000000376 0.000000986 0.000000397 30 6 0.000000267 0.000000868 0.000000434 31 6 0.000000088 0.000000704 0.000000116 32 1 0.000000054 -0.000000203 0.000000784 33 1 0.000000203 0.000000377 0.000000796 34 1 -0.000000066 -0.000000096 0.000000193 35 1 0.000000108 0.000000363 -0.000000033 36 1 -0.000000175 -0.000000598 -0.000000397 37 1 -0.000000284 -0.000000870 -0.000000365 38 1 -0.000000359 -0.000001204 -0.000000517 39 1 -0.000000222 -0.000000659 -0.000000507 40 1 -0.000000124 -0.000000350 -0.000000433 41 1 0.000000116 0.000000541 0.000000148 42 1 0.000000355 0.000001176 0.000000455 43 1 0.000000292 0.000000987 0.000000458 44 1 0.000000125 0.000000133 0.000000423 45 1 -0.000000038 -0.000000059 0.000000310 46 1 0.000000066 0.000000389 -0.000000407 47 1 0.000000038 0.000000383 -0.000000505 48 1 0.000000119 0.000000609 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000053 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.18D-11 DEPred=-1.60D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.47437489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 -0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00001 0.00001 0.52607 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65787 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 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0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.404616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691587 2 9 0 -2.003627 10.810986 2.800686 3 9 0 2.378692 9.373294 -0.043534 4 8 0 1.081968 8.428587 4.470359 5 7 0 1.113421 11.198615 5.093703 6 7 0 2.112953 10.926789 5.956970 7 7 0 2.706320 12.604633 4.562066 8 7 0 -0.487938 7.381309 6.489930 9 7 0 3.762717 4.214038 11.975184 10 6 0 3.041595 11.794654 5.598155 11 6 0 1.484711 12.195792 4.270872 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055894 9.193765 4.179900 14 6 0 -1.351453 8.339801 4.376190 15 6 0 -1.360904 7.115038 3.454435 16 6 0 -1.473504 7.892412 5.806009 17 6 0 -2.183345 7.278051 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979417 4.694991 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364948 10.059891 22 6 0 0.815827 5.791427 10.910033 23 6 0 2.015229 5.285472 10.389867 24 6 0 2.268807 5.362922 9.014384 25 6 0 1.328916 5.935780 8.172655 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972501 28 6 0 1.292594 9.728450 0.660367 29 6 0 0.325421 10.512477 0.051788 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993759 11.848195 6.108808 33 1 0 0.841415 12.589004 3.495941 34 1 0 0.910507 7.991733 5.326743 35 1 0 -2.211840 8.971956 4.139193 36 1 0 -2.733395 7.070419 8.955205 37 1 0 -1.028019 6.773325 10.479556 38 1 0 0.624584 5.739856 11.976438 39 1 0 3.197508 4.971875 8.612778 40 1 0 1.520084 5.989958 7.106784 41 1 0 1.956580 8.684925 2.416850 42 1 0 0.447562 10.832060 -0.976953 43 1 0 -1.582525 11.482807 0.372537 44 1 0 -0.939806 11.085915 4.832633 45 1 0 -0.256299 10.108683 6.144615 46 1 0 -0.477080 6.499358 3.636591 47 1 0 -2.252740 6.509390 3.634592 48 1 0 -1.361425 7.422662 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790532 0.000000 5 N 5.437625 3.888981 5.596777 2.839472 0.000000 6 N 5.918184 5.188620 6.204032 3.084470 1.348401 7 N 7.623477 5.338842 5.635641 4.481773 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368710 9 N 9.343694 12.686286 13.152301 9.015056 10.156666 10 C 7.200604 5.852154 6.175038 4.054932 2.080286 11 C 6.592671 4.030836 5.232572 3.793921 1.345090 12 C 4.083418 3.011656 5.823213 2.419772 1.444008 13 C 4.031017 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713130 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328850 9.522845 4.978924 5.913612 18 C 2.540977 6.344313 8.776015 4.075627 5.330348 19 C 8.184337 11.569829 12.251689 7.980684 9.156940 20 C 3.980199 7.628677 9.475719 4.753255 6.040093 21 C 4.696307 8.719646 10.832599 6.077247 7.038116 22 C 6.070202 9.945190 11.629830 6.963824 7.947071 23 C 6.760149 10.211669 11.211523 6.766884 7.989235 24 C 6.292574 9.302964 9.906616 5.608480 7.124744 25 C 4.977725 7.983203 8.967959 4.470130 6.101132 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645977 3.656087 28 C 7.587223 4.076509 1.342097 4.031134 4.674179 29 C 7.832239 3.615248 2.350053 4.943555 5.149042 30 C 6.917967 2.342494 3.607040 4.794257 4.712975 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984182 6.927345 6.825313 4.780875 3.122297 33 H 6.780872 3.426221 5.023136 4.279769 2.135418 34 H 4.107566 4.777168 5.736214 0.976541 3.221735 35 H 2.841473 2.284072 6.223284 3.354712 4.114178 36 H 2.448495 7.238957 10.602546 6.042802 6.837484 37 H 4.420317 8.730382 11.362260 6.580455 7.292213 38 H 6.767612 10.808251 12.679057 7.986219 8.798242 39 H 7.118222 9.743071 9.745496 5.795171 7.449805 40 H 4.921006 7.362156 7.956835 3.617955 5.598927 41 H 6.556373 4.511176 2.589502 2.246676 3.767638 42 H 8.866000 4.503258 2.593942 5.987684 6.118055 43 H 7.358195 2.554325 4.507150 5.763673 5.444106 44 H 4.150880 2.310002 6.141866 3.358601 2.072824 45 H 3.490237 3.837740 6.765882 2.723382 2.041691 46 H 4.206341 4.649647 5.473414 2.616815 5.170675 47 H 3.463873 4.388757 6.571204 3.937270 5.953896 48 H 4.608625 3.471173 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418961 0.000000 9 N 9.165241 11.245994 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932384 0.000000 11 C 2.201813 1.320710 5.656395 11.324934 2.084822 12 C 2.429452 3.599285 3.369590 10.038916 3.468086 13 C 3.296248 4.405667 2.967811 10.007294 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732348 6.921330 3.169732 10.357145 6.773208 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012180 8.027272 2.305312 7.756419 7.328322 18 C 5.224957 7.352868 1.377458 6.859067 6.529219 19 C 8.230969 10.370664 6.482976 1.162281 9.083444 20 C 5.612497 7.850212 2.461055 5.390268 6.832289 21 C 6.527309 8.781606 3.730561 4.829838 7.703865 22 C 7.251711 9.502128 4.874919 3.508114 8.319184 23 C 7.175276 9.381417 5.086048 2.591316 8.147600 24 C 6.350487 8.512164 4.248105 3.509706 7.323592 25 C 5.516715 7.707606 2.867416 4.831874 6.624781 26 C 4.029907 4.367322 4.424533 11.343384 4.657593 27 C 4.405104 4.470037 5.182394 11.512813 4.780386 28 C 5.492086 5.049188 6.531705 12.827132 5.631159 29 C 6.183697 5.512568 7.205237 13.915916 6.307438 30 C 5.923181 5.425256 6.685441 13.785932 6.214362 31 C 4.914945 4.873024 5.359981 12.565625 5.439391 32 H 2.099875 2.149909 6.339080 9.630581 1.081780 33 H 3.230547 2.148194 6.152336 12.270763 3.145010 34 H 3.233824 5.008844 1.918664 8.161363 4.367769 35 H 5.082276 6.128904 3.320838 10.942389 6.139608 36 H 6.880995 8.917270 3.349076 7.712241 8.181607 37 H 6.897156 9.108575 4.071664 5.633649 8.099604 38 H 8.084152 10.316574 5.833853 3.489413 9.120582 39 H 6.609885 8.654971 4.888186 3.492786 7.460735 40 H 5.103516 7.185867 2.519627 5.646646 6.187524 41 H 4.193192 4.530802 4.925958 10.705732 4.579124 42 H 7.131745 6.238969 8.278719 14.917986 7.133558 43 H 6.719494 6.099577 7.445999 14.697892 6.984757 44 H 3.257114 3.959034 4.083494 10.970526 4.115810 45 H 2.513536 4.184655 2.758889 9.213840 3.743958 46 H 5.629794 6.947296 2.986554 9.629678 6.653493 47 H 6.630696 7.912299 3.468101 10.536595 7.734312 48 H 6.079514 6.931705 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812765 3.912265 4.670029 18 C 6.663248 4.379510 4.266000 3.667915 4.343604 19 C 10.363283 8.961943 8.923797 8.915193 9.256439 20 C 7.376891 5.359674 5.278812 4.930374 5.474305 21 C 8.370714 6.405218 6.525330 6.142851 6.763747 22 C 9.248878 7.484371 7.591475 7.340464 7.878835 23 C 9.245327 7.672710 7.624172 7.538420 7.927534 24 C 8.354868 6.826161 6.591800 6.594007 6.867149 25 C 7.378071 5.627197 5.336128 5.232288 5.557642 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080355 4.350369 5.121805 5.095517 30 C 4.360859 4.392171 3.848247 4.420256 4.636862 31 C 3.670339 3.108360 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577795 4.862020 5.900528 34 H 4.372492 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124336 5.740307 5.872065 4.948582 5.669585 37 H 8.617698 6.560481 6.818301 6.309479 7.041300 38 H 10.089334 8.347518 8.554446 8.272134 8.857642 39 H 8.600628 7.281844 6.932488 7.069982 7.209769 40 H 6.823198 5.136260 4.616789 4.606911 4.785974 41 H 3.998281 3.821011 2.723475 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060033 43 H 5.011317 5.073070 4.697481 5.095206 5.350198 44 H 2.725011 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288321 6.759534 27 C 4.869351 7.232394 6.549337 10.522917 7.366379 28 C 6.123721 8.524806 7.901936 11.858099 8.746117 29 C 6.573578 8.983548 8.547984 12.907236 9.543142 30 C 5.868355 8.212473 7.959488 12.726231 9.090405 31 C 4.526732 6.850621 6.606918 11.485191 7.761881 32 H 6.755062 7.924995 7.037812 8.875330 7.129684 33 H 5.723045 7.621151 7.213003 11.279477 8.074443 34 H 2.433736 4.182066 3.166855 7.099149 3.777694 35 H 2.118686 4.260686 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129844 6.270820 9.758833 6.901159 42 H 7.638102 10.050519 9.624704 13.925182 10.613748 43 H 6.513482 8.772834 8.661211 13.620060 9.866841 44 H 3.380940 5.136978 5.004844 9.877475 6.125021 45 H 2.551098 3.918045 3.530343 8.123071 4.475486 46 H 2.764025 4.794097 4.184390 8.566090 5.079598 47 H 2.689797 4.480955 4.392636 9.427237 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074296 9.028005 7.919013 6.708077 27 C 8.699062 9.606956 9.361167 8.138785 7.053644 28 C 10.081866 10.990137 10.720327 9.476308 8.415470 29 C 10.842399 11.850329 11.706960 10.517737 9.375587 30 C 10.324182 11.431936 11.451324 10.356730 9.125757 31 C 8.970232 10.101686 10.182170 9.139727 7.877110 32 H 7.909146 8.356760 8.081545 7.312769 6.805696 33 H 9.096044 10.058651 10.111658 9.203636 8.147067 34 H 5.108786 6.001953 5.846322 4.728036 3.535707 35 H 6.800744 8.070118 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251521 9.044766 8.667682 7.393283 6.409450 42 H 11.919853 12.916812 12.744678 11.534956 10.414685 43 H 11.054071 12.214038 12.316561 11.267975 10.004391 44 H 7.091751 8.249159 8.559218 7.780417 6.544214 45 H 5.418953 6.519000 6.815083 6.093765 4.902955 46 H 6.434931 7.421303 7.300127 6.144269 4.914786 47 H 6.773295 7.928657 8.083765 7.120459 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615731 6.440118 7.206132 7.217657 33 H 3.136282 3.644301 4.052999 4.054677 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294989 8.308512 9.595731 10.023719 9.207848 37 H 8.336888 9.143951 10.513538 11.160260 10.517637 38 H 10.053583 10.631705 12.017012 12.847750 12.383269 39 H 8.141681 8.176626 9.460155 10.594230 10.575121 40 H 5.886795 6.115953 7.455492 8.464831 8.307018 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321230 3.652123 4.734627 5.440583 5.223458 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999036 4.948890 0.000000 35 H 2.827373 7.117696 4.776943 3.481403 0.000000 36 H 7.848137 8.728328 8.546205 5.224230 5.204021 37 H 9.140562 8.371141 9.278351 5.638607 6.814368 38 H 11.037106 9.115493 10.903058 7.026461 8.939473 39 H 9.435255 7.361226 9.473851 5.014772 8.079273 40 H 7.117539 6.436922 7.552893 2.747223 5.623715 41 H 3.368710 5.271331 4.201174 3.168952 4.519356 42 H 3.389584 7.988495 4.821696 6.929528 6.058660 43 H 2.135534 8.008324 4.105461 6.553393 4.570351 44 H 2.801737 5.152646 2.686778 3.638923 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022914 46 H 4.247161 7.396642 6.232335 2.647489 3.061983 47 H 4.426496 8.581569 6.823102 3.881604 2.514065 48 H 3.065147 7.872423 5.721175 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807342 10.091252 7.329131 5.426680 42 H 11.086757 12.243458 13.919491 11.570087 9.483832 43 H 9.718840 11.164163 13.134052 11.538740 9.227549 44 H 6.027998 7.105910 9.058786 8.293874 6.098492 45 H 4.823533 5.523756 7.339807 6.663888 4.587505 46 H 5.805577 6.870572 8.446512 6.371675 4.036136 47 H 5.371657 6.958673 8.857628 7.539993 5.153652 48 H 6.700753 8.106610 9.918253 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978338 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491013 6.396253 6.058945 4.762472 4.400699 47 H 4.892262 6.873387 5.985405 4.909550 4.820882 48 H 3.550012 5.132247 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900278623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000103 -0.000000377 2 9 0.000000217 0.000000531 0.000000333 3 9 0.000000307 0.000000940 0.000000227 4 8 0.000000023 0.000000126 0.000000231 5 7 0.000000182 0.000000123 0.000000558 6 7 0.000000063 -0.000000170 0.000000376 7 7 0.000000213 0.000000112 0.000000850 8 7 -0.000000178 -0.000000151 -0.000000225 9 7 -0.000000363 -0.000001311 -0.000000612 10 6 0.000000035 -0.000000056 0.000000894 11 6 0.000000086 0.000000123 0.000000655 12 6 -0.000000089 0.000000065 0.000000382 13 6 0.000000017 0.000000158 0.000000046 14 6 -0.000000021 0.000000366 -0.000000075 15 6 0.000000101 0.000000408 -0.000000370 16 6 0.000000147 -0.000000016 -0.000000155 17 6 -0.000000175 -0.000000472 -0.000000246 18 6 -0.000000039 -0.000000342 -0.000000541 19 6 -0.000000486 -0.000001050 -0.000000687 20 6 -0.000000195 -0.000000615 -0.000000346 21 6 -0.000000257 -0.000000861 -0.000000322 22 6 -0.000000281 -0.000001052 -0.000000478 23 6 -0.000000226 -0.000000988 -0.000000536 24 6 -0.000000181 -0.000000727 -0.000000379 25 6 -0.000000148 -0.000000530 -0.000000462 26 6 0.000000084 0.000000543 0.000000195 27 6 0.000000135 0.000000653 0.000000194 28 6 0.000000280 0.000000841 0.000000339 29 6 0.000000240 0.000001009 0.000000334 30 6 0.000000250 0.000000904 0.000000369 31 6 0.000000276 0.000000609 0.000000415 32 1 0.000000055 -0.000000202 0.000000774 33 1 0.000000185 0.000000337 0.000000750 34 1 0.000000032 0.000000086 -0.000000247 35 1 0.000000056 0.000000271 -0.000000037 36 1 -0.000000218 -0.000000564 -0.000000387 37 1 -0.000000281 -0.000000910 -0.000000398 38 1 -0.000000380 -0.000001219 -0.000000520 39 1 -0.000000248 -0.000000621 -0.000000538 40 1 -0.000000144 -0.000000305 -0.000000405 41 1 0.000000150 0.000000516 0.000000069 42 1 0.000000341 0.000001190 0.000000411 43 1 0.000000305 0.000000989 0.000000459 44 1 0.000000077 0.000000152 0.000000411 45 1 0.000000034 -0.000000131 0.000000229 46 1 0.000000006 0.000000341 -0.000000414 47 1 0.000000027 0.000000407 -0.000000479 48 1 0.000000104 0.000000596 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001311 RMS 0.000000460 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 0.000000044 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= 2.86D-11 DEPred=-6.40D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.56686178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.059276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003624 10.810995 2.800691 3 9 0 2.378678 9.373279 -0.043544 4 8 0 1.081968 8.428590 4.470358 5 7 0 1.113429 11.198614 5.093699 6 7 0 2.112952 10.926794 5.956978 7 7 0 2.706338 12.604620 4.562061 8 7 0 -0.487936 7.381316 6.489934 9 7 0 3.762717 4.214042 11.975189 10 6 0 3.041600 11.794652 5.598164 11 6 0 1.484730 12.195780 4.270860 12 6 0 -0.111029 10.433433 5.112740 13 6 0 -0.055894 9.193768 4.179899 14 6 0 -1.351453 8.339807 4.376193 15 6 0 -1.360909 7.115043 3.454438 16 6 0 -1.473502 7.892418 5.806012 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979417 4.694993 11.263834 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114484 6.364918 10.059889 22 6 0 0.815812 5.791397 10.910031 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268823 5.362955 9.014392 25 6 0 1.328932 5.935812 8.172662 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180764 9.295838 1.972495 28 6 0 1.292584 9.728442 0.660361 29 6 0 0.325412 10.512471 0.051783 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993759 11.848195 6.108825 33 1 0 0.841444 12.588985 3.495918 34 1 0 0.910508 7.991737 5.326742 35 1 0 -2.211841 8.971962 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028047 6.773267 10.479551 38 1 0 0.624557 5.739801 11.976433 39 1 0 3.197536 4.971933 8.612789 40 1 0 1.520112 5.990014 7.106795 41 1 0 1.956573 8.684916 2.416842 42 1 0 0.447550 10.832052 -0.976959 43 1 0 -1.582529 11.482810 0.372539 44 1 0 -0.939800 11.085923 4.832631 45 1 0 -0.256294 10.108688 6.144612 46 1 0 -0.477088 6.499359 3.636594 47 1 0 -2.252748 6.509399 3.634597 48 1 0 -1.361431 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437633 3.888979 5.596782 2.839468 0.000000 6 N 5.918185 5.188618 6.204054 3.084475 1.348401 7 N 7.623485 5.338845 5.635648 4.481765 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368708 9 N 9.343695 12.686288 13.152309 9.015061 10.156667 10 C 7.200607 5.852156 6.175062 4.054933 2.080287 11 C 6.592682 4.030837 5.232566 3.793908 1.345090 12 C 4.083426 3.011651 5.823215 2.419771 1.444009 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596430 2.953836 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257997 17 C 1.713459 6.328852 9.522844 4.978926 5.913620 18 C 2.540977 6.344315 8.776015 4.075629 5.330352 19 C 8.184338 11.569831 12.251696 7.980688 9.156941 20 C 3.980199 7.628679 9.475721 4.753258 6.040097 21 C 4.696307 8.719656 10.832611 6.077260 7.038141 22 C 6.070202 9.945199 11.629843 6.963836 7.947093 23 C 6.760150 10.211670 11.211528 6.766888 7.989236 24 C 6.292577 9.302958 9.906612 5.608475 7.124724 25 C 4.977727 7.983196 8.967954 4.470122 6.101110 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645978 3.656091 28 C 7.587220 4.076508 1.342097 4.031135 4.674183 29 C 7.832237 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794257 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984183 6.927348 6.825346 4.780879 3.122297 33 H 6.780887 3.426222 5.023111 4.279751 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221730 35 H 2.841471 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238959 10.602544 6.042805 6.837494 37 H 4.420316 8.730400 11.362278 6.580475 7.292257 38 H 6.767612 10.808264 12.679075 7.986236 8.798276 39 H 7.118224 9.743059 9.745485 5.795157 7.449769 40 H 4.921009 7.362140 7.956819 3.617931 5.598881 41 H 6.556371 4.511176 2.589501 2.246678 3.767643 42 H 8.865998 4.503258 2.593942 5.987685 6.118059 43 H 7.358195 2.554326 4.507151 5.763673 5.444107 44 H 4.150891 2.309997 6.141867 3.358601 2.072826 45 H 3.490245 3.837735 6.765884 2.723380 2.041690 46 H 4.206333 4.649650 5.473411 2.616821 5.170677 47 H 3.463862 4.388757 6.571198 3.937273 5.953895 48 H 4.608618 3.471176 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165240 11.245986 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932377 0.000000 11 C 2.201813 1.320710 5.656391 11.324931 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296253 4.405666 2.967811 10.007298 4.286088 14 C 4.603639 5.889725 2.476341 10.045965 5.720847 15 C 5.732352 6.921329 3.169734 10.357149 6.773212 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012182 8.027280 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230968 10.370658 6.482977 1.162281 9.083438 20 C 5.612496 7.850210 2.461056 5.390269 6.832286 21 C 6.527332 8.781631 3.730564 4.829838 7.703887 22 C 7.251731 9.502148 4.874922 3.508114 8.319203 23 C 7.175275 9.381412 5.086049 2.591316 8.147594 24 C 6.350463 8.512131 4.248104 3.509707 7.323560 25 C 5.516688 7.707573 2.867414 4.831874 6.624748 26 C 4.029916 4.367324 4.424534 11.343389 4.657603 27 C 4.405121 4.470041 5.182394 11.512819 4.780403 28 C 5.492104 5.049195 6.531705 12.827139 5.631179 29 C 6.183711 5.512577 7.205237 13.915922 6.307456 30 C 5.923190 5.425263 6.685441 13.785936 6.214374 31 C 4.914950 4.873028 5.359981 12.565629 5.439399 32 H 2.099875 2.149909 6.339073 9.630572 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233825 5.008835 1.918665 8.161368 4.367767 35 H 5.082276 6.128907 3.320838 10.942391 6.139610 36 H 6.880998 8.917279 3.349076 7.712243 8.181611 37 H 6.897197 9.108622 4.071669 5.633648 8.099647 38 H 8.084185 10.316611 5.833856 3.489412 9.120616 39 H 6.609843 8.654917 4.888184 3.492787 7.460682 40 H 5.103463 7.185807 2.519622 5.646646 6.187465 41 H 4.193212 4.530805 4.925959 10.705740 4.579143 42 H 7.131761 6.238979 8.278719 14.917993 7.133578 43 H 6.719501 6.099585 7.446000 14.697896 6.984767 44 H 3.257112 3.959038 4.083496 10.970531 4.115810 45 H 2.513530 4.184655 2.758888 9.213845 3.743954 46 H 5.629802 6.947295 2.986556 9.629683 6.653500 47 H 6.630699 7.912297 3.468104 10.536600 7.734315 48 H 6.079520 6.931704 4.176627 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812769 3.912264 4.670023 18 C 6.663251 4.379516 4.266003 3.667915 4.343603 19 C 10.363280 8.961948 8.923802 8.915196 9.256443 20 C 7.376893 5.359680 5.278816 4.930376 5.474305 21 C 8.370740 6.405241 6.525344 6.142856 6.763744 22 C 9.248901 7.484391 7.591487 7.340468 7.878833 23 C 9.245325 7.672715 7.624176 7.538422 7.927537 24 C 8.354842 6.826150 6.591795 6.594008 6.867157 25 C 7.378044 5.627184 5.336120 5.232288 5.557650 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712754 3.581059 2.532266 3.619929 3.662257 28 C 4.377258 4.721316 3.806759 4.767248 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360859 4.392169 3.848246 4.420255 4.636861 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212143 6.624357 7.623711 33 H 1.081186 2.857923 3.577785 4.862016 5.900519 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669578 37 H 8.617745 6.560518 6.818323 6.309486 7.041293 38 H 10.089371 8.347547 8.554463 8.272139 8.857638 39 H 8.600582 7.281821 6.932475 7.069980 7.209780 40 H 6.823146 5.136229 4.616769 4.606908 4.785988 41 H 3.998273 3.821015 2.723476 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172838 6.060030 43 H 5.011318 5.073067 4.697480 5.095205 5.350198 44 H 2.725017 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288326 6.759538 27 C 4.869349 7.232395 6.549338 10.522923 7.366382 28 C 6.123719 8.524806 7.901937 11.858105 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212474 7.959489 12.726235 9.090408 31 C 4.526732 6.850623 6.606919 11.485194 7.761883 32 H 6.755059 7.924995 7.037808 8.875320 7.129679 33 H 5.723046 7.621165 7.213008 11.279475 8.074447 34 H 2.433735 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581931 2.162283 38 H 6.863650 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270821 9.758841 6.901163 42 H 7.638100 10.050519 9.624705 13.925188 10.613750 43 H 6.513481 8.772835 8.661212 13.620064 9.866844 44 H 3.380944 5.136989 5.004852 9.877481 6.125028 45 H 2.551098 3.918055 3.530349 8.123076 4.475492 46 H 2.764023 4.794090 4.184387 8.566094 5.079598 47 H 2.689797 4.480947 4.392633 9.427241 5.577713 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074308 9.028009 7.919008 6.708071 27 C 8.699074 9.606968 9.361172 8.138780 7.053637 28 C 10.081878 10.990149 10.720332 9.476305 8.415464 29 C 10.842411 11.850341 11.706964 10.517733 9.375582 30 C 10.324194 11.431947 11.451328 10.356726 9.125751 31 C 8.970243 10.101697 10.182173 9.139722 7.877103 32 H 7.909166 8.356778 8.081537 7.312733 6.805660 33 H 9.096072 10.058675 10.111658 9.203612 8.147042 34 H 5.108799 6.001965 5.846327 4.728031 3.535699 35 H 6.800748 8.070121 8.398168 7.541141 6.166370 36 H 2.928612 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044780 8.667688 7.393280 6.409444 42 H 11.919864 12.916824 12.744682 11.534953 10.414680 43 H 11.054082 12.214048 12.316565 11.267971 10.004385 44 H 7.091774 8.249180 8.559224 7.780408 6.544203 45 H 5.418978 6.519021 6.815088 6.093754 4.902940 46 H 6.434926 7.421300 7.300130 6.144278 4.914795 47 H 6.773287 7.928652 8.083769 7.120472 5.809601 48 H 7.826722 8.928720 8.928244 7.816240 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615753 6.440145 7.206156 7.217673 33 H 3.136266 3.644279 4.052976 4.054659 3.593205 34 H 3.193805 3.608973 4.993720 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308512 9.595730 10.023719 9.207848 37 H 8.336908 9.143971 10.513557 11.160279 10.517656 38 H 10.053600 10.631723 12.017029 12.847767 12.383285 39 H 8.141669 8.176614 9.460144 10.594219 10.575110 40 H 5.886778 6.115935 7.455476 8.464816 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922817 4.978565 4.044926 45 H 3.459632 4.486916 5.711447 6.133839 5.429305 46 H 3.321232 3.652122 4.734625 5.440583 5.223459 47 H 4.004870 4.723964 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925204 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999036 4.948876 0.000000 35 H 2.827373 7.117698 4.776945 3.481403 0.000000 36 H 7.848138 8.728328 8.546222 5.224233 5.204019 37 H 9.140581 8.371182 9.278400 5.638626 6.814375 38 H 11.037121 9.115527 10.903095 7.026477 8.939478 39 H 9.435243 7.361167 9.473807 5.014760 8.079271 40 H 7.117523 6.436860 7.552843 2.747199 5.623711 41 H 3.368710 5.271357 4.201151 3.168953 4.519355 42 H 3.389585 7.988522 4.821679 6.929528 6.058658 43 H 2.135534 8.008338 4.105455 6.553392 4.570351 44 H 2.801734 5.152644 2.686788 3.638924 2.562765 45 H 4.102391 4.592398 3.791106 2.551827 3.022912 46 H 4.247164 7.396651 6.232323 2.647492 3.061983 47 H 4.426495 8.581573 6.823095 3.881606 2.514063 48 H 3.065147 7.872432 5.721162 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473511 0.000000 41 H 8.206863 8.807362 10.091270 7.329119 5.426661 42 H 11.086756 12.243477 13.919508 11.570077 9.483817 43 H 9.718840 11.164181 13.134068 11.538729 9.227535 44 H 6.028010 7.105947 9.058815 8.293854 6.098465 45 H 4.823544 5.523797 7.339837 6.663865 4.587472 46 H 5.805569 6.870564 8.446506 6.371689 4.036154 47 H 5.371647 6.958657 8.857617 7.540013 5.153677 48 H 6.700747 8.106606 9.918250 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491011 6.396252 6.058947 4.762475 4.400700 47 H 4.892258 6.873382 5.985402 4.909550 4.820880 48 H 3.550006 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898419868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2948 2772. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000221 -0.000000045 2 9 0.000000120 0.000000572 0.000000292 3 9 0.000000222 0.000000998 0.000000270 4 8 0.000000048 0.000000175 -0.000000239 5 7 -0.000000111 -0.000000097 0.000000538 6 7 0.000000069 -0.000000037 0.000000726 7 7 0.000000069 0.000000100 0.000000879 8 7 0.000000003 -0.000000136 -0.000000367 9 7 -0.000000440 -0.000001253 -0.000000675 10 6 0.000000075 -0.000000195 0.000000509 11 6 0.000000218 0.000000292 0.000000818 12 6 0.000000330 0.000000057 0.000000257 13 6 0.000000172 0.000000394 0.000000200 14 6 0.000000111 0.000000067 -0.000000135 15 6 -0.000000009 0.000000429 -0.000000286 16 6 -0.000000129 -0.000000068 -0.000000235 17 6 -0.000000176 -0.000000312 -0.000000489 18 6 -0.000000272 -0.000000491 -0.000000041 19 6 -0.000000266 -0.000001201 -0.000000552 20 6 -0.000000211 -0.000000548 -0.000000420 21 6 -0.000000284 -0.000000815 -0.000000508 22 6 -0.000000277 -0.000001014 -0.000000529 23 6 -0.000000346 -0.000000935 -0.000000412 24 6 -0.000000321 -0.000000662 -0.000000599 25 6 -0.000000154 -0.000000545 -0.000000426 26 6 0.000000254 0.000000476 0.000000163 27 6 0.000000216 0.000000575 0.000000177 28 6 0.000000192 0.000000888 0.000000170 29 6 0.000000360 0.000000988 0.000000398 30 6 0.000000273 0.000000864 0.000000432 31 6 0.000000105 0.000000706 0.000000126 32 1 0.000000031 -0.000000211 0.000000776 33 1 0.000000173 0.000000386 0.000000771 34 1 -0.000000051 -0.000000062 0.000000131 35 1 0.000000100 0.000000357 -0.000000030 36 1 -0.000000149 -0.000000592 -0.000000411 37 1 -0.000000257 -0.000000877 -0.000000381 38 1 -0.000000356 -0.000001204 -0.000000490 39 1 -0.000000211 -0.000000669 -0.000000513 40 1 -0.000000133 -0.000000348 -0.000000432 41 1 0.000000124 0.000000538 0.000000147 42 1 0.000000355 0.000001178 0.000000451 43 1 0.000000292 0.000000986 0.000000461 44 1 0.000000106 0.000000145 0.000000404 45 1 -0.000000046 -0.000000059 0.000000329 46 1 0.000000068 0.000000383 -0.000000405 47 1 0.000000041 0.000000387 -0.000000503 48 1 0.000000119 0.000000608 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.77D-11 DEPred=-1.06D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.41561063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.995012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691587 2 9 0 -2.003627 10.810987 2.800686 3 9 0 2.378691 9.373291 -0.043535 4 8 0 1.081967 8.428587 4.470359 5 7 0 1.113422 11.198614 5.093703 6 7 0 2.112953 10.926789 5.956972 7 7 0 2.706324 12.604629 4.562065 8 7 0 -0.487938 7.381311 6.489931 9 7 0 3.762719 4.214041 11.975184 10 6 0 3.041597 11.794652 5.598156 11 6 0 1.484714 12.195790 4.270871 12 6 0 -0.111032 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351454 8.339802 4.376191 15 6 0 -1.360905 7.115039 3.454436 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183346 7.278050 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979418 4.694993 11.263830 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114472 6.364942 10.059890 22 6 0 0.815824 5.791421 10.910032 23 6 0 2.015229 5.285473 10.389867 24 6 0 2.268811 5.362930 9.014385 25 6 0 1.328919 5.935788 8.172656 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972501 28 6 0 1.292593 9.728449 0.660367 29 6 0 0.325420 10.512476 0.051787 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106960 32 1 0 3.993760 11.848192 6.108810 33 1 0 0.841421 12.589001 3.495938 34 1 0 0.910507 7.991734 5.326743 35 1 0 -2.211841 8.971957 4.139194 36 1 0 -2.733396 7.070418 8.955204 37 1 0 -1.028025 6.773313 10.479555 38 1 0 0.624579 5.739845 11.976437 39 1 0 3.197514 4.971889 8.612779 40 1 0 1.520089 5.989970 7.106786 41 1 0 1.956579 8.684924 2.416850 42 1 0 0.447561 10.832058 -0.976954 43 1 0 -1.582525 11.482807 0.372537 44 1 0 -0.939805 11.085916 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477082 6.499359 3.636591 47 1 0 -2.252742 6.509391 3.634593 48 1 0 -1.361427 7.422663 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790532 0.000000 5 N 5.437627 3.888982 5.596778 2.839472 0.000000 6 N 5.918185 5.188621 6.204035 3.084471 1.348401 7 N 7.623480 5.338843 5.635640 4.481771 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368709 9 N 9.343694 12.686286 13.152300 9.015055 10.156664 10 C 7.200605 5.852155 6.175040 4.054931 2.080286 11 C 6.592674 4.030837 5.232571 3.793919 1.345090 12 C 4.083420 3.011656 5.823213 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875036 2.436860 3.842297 15 C 3.713129 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328851 9.522845 4.978924 5.913613 18 C 2.540977 6.344314 8.776015 4.075627 5.330348 19 C 8.184337 11.569829 12.251688 7.980683 9.156938 20 C 3.980199 7.628677 9.475718 4.753254 6.040093 21 C 4.696307 8.719648 10.832600 6.077249 7.038120 22 C 6.070202 9.945192 11.629831 6.963825 7.947074 23 C 6.760149 10.211669 11.211522 6.766884 7.989233 24 C 6.292575 9.302962 9.906613 5.608478 7.124737 25 C 4.977726 7.983201 8.967957 4.470127 6.101126 26 C 5.258973 2.373200 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645977 3.656088 28 C 7.587223 4.076509 1.342097 4.031134 4.674180 29 C 7.832240 3.615248 2.350053 4.943555 5.149043 30 C 6.917968 2.342494 3.607040 4.794257 4.712976 31 C 5.597733 1.353304 4.065544 3.683144 3.682951 32 H 7.984183 6.927347 6.825316 4.780874 3.122297 33 H 6.780876 3.426223 5.023132 4.279767 2.135418 34 H 4.107566 4.777168 5.736214 0.976541 3.221733 35 H 2.841473 2.284073 6.223284 3.354712 4.114178 36 H 2.448495 7.238959 10.602545 6.042802 6.837486 37 H 4.420317 8.730386 11.362263 6.580459 7.292222 38 H 6.767612 10.808254 12.679060 7.986222 8.798247 39 H 7.118222 9.743068 9.745491 5.795166 7.449795 40 H 4.921006 7.362152 7.956830 3.617948 5.598916 41 H 6.556373 4.511176 2.589502 2.246676 3.767638 42 H 8.866001 4.503258 2.593942 5.987684 6.118056 43 H 7.358196 2.554325 4.507150 5.763673 5.444108 44 H 4.150883 2.310002 6.141865 3.358601 2.072824 45 H 3.490239 3.837740 6.765883 2.723383 2.041690 46 H 4.206340 4.649647 5.473413 2.616816 5.170675 47 H 3.463871 4.388757 6.571203 3.937270 5.953896 48 H 4.608624 3.471173 4.877811 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165238 11.245989 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932379 0.000000 11 C 2.201813 1.320710 5.656394 11.324931 2.084822 12 C 2.429452 3.599285 3.369589 10.038916 3.468086 13 C 3.296249 4.405666 2.967810 10.007293 4.286084 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357146 6.773208 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012181 8.027274 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230966 10.370660 6.482976 1.162281 9.083440 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527312 8.781610 3.730562 4.829838 7.703868 22 C 7.251713 9.502130 4.874919 3.508114 8.319186 23 C 7.175273 9.381414 5.086048 2.591316 8.147596 24 C 6.350479 8.512155 4.248104 3.509706 7.323582 25 C 5.516707 7.707597 2.867416 4.831874 6.624772 26 C 4.029908 4.367321 4.424533 11.343384 4.657594 27 C 4.405106 4.470036 5.182393 11.512812 4.780387 28 C 5.492088 5.049188 6.531705 12.827131 5.631161 29 C 6.183699 5.512569 7.205237 13.915915 6.307440 30 C 5.923183 5.425257 6.685441 13.785931 6.214364 31 C 4.914946 4.873025 5.359981 12.565625 5.439393 32 H 2.099875 2.149909 6.339077 9.630575 1.081780 33 H 3.230547 2.148194 6.152335 12.270760 3.145010 34 H 3.233823 5.008842 1.918664 8.161363 4.367768 35 H 5.082275 6.128905 3.320838 10.942389 6.139608 36 H 6.880996 8.917272 3.349076 7.712242 8.181608 37 H 6.897164 9.108584 4.071665 5.633649 8.099612 38 H 8.084157 10.316580 5.833853 3.489413 9.120587 39 H 6.609873 8.654957 4.888186 3.492786 7.460721 40 H 5.103503 7.185852 2.519626 5.646646 6.187510 41 H 4.193194 4.530801 4.925958 10.705731 4.579125 42 H 7.131748 6.238970 8.278719 14.917986 7.133560 43 H 6.719496 6.099579 7.445999 14.697891 6.984759 44 H 3.257114 3.959034 4.083494 10.970526 4.115810 45 H 2.513535 4.184655 2.758888 9.213840 3.743958 46 H 5.629794 6.947294 2.986554 9.629679 6.653493 47 H 6.630696 7.912298 3.468101 10.536596 7.734312 48 H 6.079515 6.931705 4.176625 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363280 8.961942 8.923797 8.915193 9.256440 20 C 7.376891 5.359675 5.278812 4.930374 5.474305 21 C 8.370718 6.405222 6.525332 6.142852 6.763747 22 C 9.248881 7.484374 7.591477 7.340464 7.878835 23 C 9.245324 7.672709 7.624171 7.538420 7.927534 24 C 8.354861 6.826157 6.591798 6.594007 6.867151 25 C 7.378064 5.627193 5.336125 5.232288 5.557643 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712759 3.581058 2.532266 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080355 4.350369 5.121805 5.095516 30 C 4.360860 4.392171 3.848247 4.420256 4.636861 31 C 3.670339 3.108361 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124338 5.740310 5.872066 4.948582 5.669584 37 H 8.617707 6.560488 6.818305 6.309481 7.041299 38 H 10.089340 8.347523 8.554449 8.272135 8.857641 39 H 8.600616 7.281837 6.932484 7.069981 7.209771 40 H 6.823186 5.136253 4.616783 4.606910 4.785977 41 H 3.998279 3.821011 2.723475 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073070 4.697481 5.095206 5.350197 44 H 2.725012 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058076 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288321 6.759534 27 C 4.869351 7.232395 6.549337 10.522916 7.366379 28 C 6.123721 8.524807 7.901936 11.858099 8.746117 29 C 6.573579 8.983548 8.547984 12.907235 9.543142 30 C 5.868356 8.212473 7.959488 12.726231 9.090405 31 C 4.526732 6.850622 6.606918 11.485190 7.761881 32 H 6.755061 7.924995 7.037811 8.875324 7.129682 33 H 5.723045 7.621153 7.213004 11.279475 8.074443 34 H 2.433736 4.182066 3.166855 7.099148 3.777694 35 H 2.118686 4.260686 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758833 6.901159 42 H 7.638102 10.050519 9.624704 13.925181 10.613747 43 H 6.513482 8.772835 8.661211 13.620060 9.866842 44 H 3.380941 5.136981 5.004846 9.877475 6.125022 45 H 2.551098 3.918047 3.530344 8.123071 4.475486 46 H 2.764025 4.794097 4.184390 8.566091 5.079599 47 H 2.689797 4.480954 4.392635 9.427237 5.577712 48 H 3.434259 5.704086 5.399930 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074298 9.028004 7.919011 6.708075 27 C 8.699063 9.606957 9.361167 8.138782 7.053641 28 C 10.081867 10.990138 10.720327 9.476306 8.415467 29 C 10.842401 11.850330 11.706959 10.517735 9.375585 30 C 10.324184 11.431938 11.451324 10.356728 9.125755 31 C 8.970234 10.101688 10.182170 9.139725 7.877108 32 H 7.909149 8.356762 8.081541 7.312758 6.805686 33 H 9.096049 10.058655 10.111656 9.203630 8.147060 34 H 5.108788 6.001954 5.846322 4.728033 3.535704 35 H 6.800745 8.070119 8.398166 7.541141 6.166371 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044767 8.667681 7.393280 6.409447 42 H 11.919854 12.916813 12.744677 11.534954 10.414683 43 H 11.054073 12.214039 12.316561 11.267973 10.004389 44 H 7.091755 8.249163 8.559218 7.780414 6.544210 45 H 5.418957 6.519003 6.815084 6.093762 4.902951 46 H 6.434930 7.421302 7.300128 6.144271 4.914788 47 H 6.773293 7.928656 8.083766 7.120461 5.809590 48 H 7.826724 8.928720 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440120 7.206135 7.217660 33 H 3.136280 3.644298 4.052996 4.054675 3.593216 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336892 9.143955 10.513541 11.160264 10.517641 38 H 10.053586 10.631707 12.017014 12.847753 12.383272 39 H 8.141677 8.176622 9.460151 10.594226 10.575117 40 H 5.886790 6.115948 7.455487 8.464827 8.307014 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978565 4.044928 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321229 3.652121 4.734625 5.440582 5.223457 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999035 4.948887 0.000000 35 H 2.827373 7.117696 4.776943 3.481403 0.000000 36 H 7.848138 8.728329 8.546208 5.224230 5.204021 37 H 9.140566 8.371149 9.278360 5.638610 6.814370 38 H 11.037109 9.115499 10.903064 7.026463 8.939474 39 H 9.435251 7.361210 9.473840 5.014768 8.079272 40 H 7.117534 6.436906 7.552882 2.747217 5.623713 41 H 3.368710 5.271332 4.201170 3.168952 4.519356 42 H 3.389584 7.988498 4.821694 6.929528 6.058660 43 H 2.135534 8.008327 4.105461 6.553393 4.570351 44 H 2.801737 5.152646 2.686779 3.638923 2.562763 45 H 4.102394 4.592403 3.791101 2.551828 3.022913 46 H 4.247161 7.396642 6.232333 2.647489 3.061983 47 H 4.426496 8.581569 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306558 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807345 10.091254 7.329126 5.426674 42 H 11.086758 12.243462 13.919493 11.570083 9.483827 43 H 9.718841 11.164167 13.134055 11.538736 9.227545 44 H 6.028001 7.105917 9.058792 8.293868 6.098485 45 H 4.823535 5.523764 7.339812 6.663882 4.587497 46 H 5.805576 6.870571 8.446511 6.371678 4.036140 47 H 5.371655 6.958670 8.857625 7.539996 5.153656 48 H 6.700752 8.106609 9.918252 8.081825 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978338 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491012 6.396252 6.058944 4.762472 4.400699 47 H 4.892261 6.873387 5.985404 4.909550 4.820881 48 H 3.550012 5.132246 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900443417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000018 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000080 -0.000000428 2 9 0.000000229 0.000000526 0.000000331 3 9 0.000000322 0.000000935 0.000000218 4 8 -0.000000003 0.000000109 0.000000289 5 7 0.000000240 0.000000145 0.000000584 6 7 0.000000016 -0.000000180 0.000000312 7 7 0.000000240 0.000000144 0.000000827 8 7 -0.000000261 -0.000000150 -0.000000177 9 7 -0.000000400 -0.000001288 -0.000000647 10 6 0.000000034 -0.000000065 0.000000939 11 6 0.000000018 0.000000081 0.000000647 12 6 -0.000000107 0.000000086 0.000000402 13 6 -0.000000004 0.000000137 0.000000028 14 6 -0.000000035 0.000000396 -0.000000058 15 6 0.000000106 0.000000406 -0.000000378 16 6 0.000000235 -0.000000033 -0.000000133 17 6 -0.000000129 -0.000000496 -0.000000221 18 6 0.000000044 -0.000000338 -0.000000608 19 6 -0.000000250 -0.000001195 -0.000000465 20 6 -0.000000200 -0.000000620 -0.000000355 21 6 -0.000000258 -0.000000847 -0.000000394 22 6 -0.000000429 -0.000000988 -0.000000416 23 6 -0.000000314 -0.000000933 -0.000000634 24 6 -0.000000169 -0.000000710 -0.000000546 25 6 -0.000000225 -0.000000496 -0.000000459 26 6 0.000000077 0.000000549 0.000000192 27 6 0.000000115 0.000000662 0.000000210 28 6 0.000000287 0.000000835 0.000000359 29 6 0.000000232 0.000001014 0.000000319 30 6 0.000000241 0.000000909 0.000000372 31 6 0.000000299 0.000000587 0.000000449 32 1 0.000000075 -0.000000198 0.000000782 33 1 0.000000198 0.000000334 0.000000761 34 1 0.000000052 0.000000108 -0.000000301 35 1 0.000000057 0.000000263 -0.000000039 36 1 -0.000000234 -0.000000565 -0.000000369 37 1 -0.000000276 -0.000000916 -0.000000387 38 1 -0.000000361 -0.000001231 -0.000000485 39 1 -0.000000215 -0.000000640 -0.000000527 40 1 -0.000000139 -0.000000311 -0.000000377 41 1 0.000000150 0.000000517 0.000000060 42 1 0.000000340 0.000001193 0.000000405 43 1 0.000000305 0.000000990 0.000000456 44 1 0.000000087 0.000000145 0.000000413 45 1 0.000000037 -0.000000127 0.000000207 46 1 -0.000000001 0.000000340 -0.000000416 47 1 0.000000028 0.000000406 -0.000000480 48 1 0.000000104 0.000000592 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000051 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= 3.68D-11 DEPred=-8.00D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.15222354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57045 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65787 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 0.00000 0.00000 -0.00000 -0.00000 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00000 -0.00000 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36196 D64 -0.80658 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34190 0.00000 0.00000 0.00000 0.00000 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87531 0.00000 0.00000 0.00002 0.00002 2.87533 D74 -0.26788 0.00000 0.00000 0.00002 0.00002 -0.26785 D75 -0.28251 0.00000 0.00000 0.00002 0.00002 -0.28249 D76 2.85749 0.00000 0.00000 0.00002 0.00002 2.85751 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 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0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000019 0.000004 NO Predicted change in Energy=-1.085637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003624 10.810996 2.800691 3 9 0 2.378676 9.373276 -0.043546 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113430 11.198614 5.093698 6 7 0 2.112953 10.926793 5.956979 7 7 0 2.706342 12.604617 4.562060 8 7 0 -0.487936 7.381317 6.489934 9 7 0 3.762718 4.214043 11.975189 10 6 0 3.041602 11.794650 5.598165 11 6 0 1.484733 12.195778 4.270859 12 6 0 -0.111028 10.433434 5.112739 13 6 0 -0.055895 9.193768 4.179898 14 6 0 -1.351454 8.339808 4.376193 15 6 0 -1.360911 7.115044 3.454439 16 6 0 -1.473502 7.892418 5.806012 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979418 4.694995 11.263835 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114487 6.364912 10.059888 22 6 0 0.815809 5.791391 10.910030 23 6 0 2.015230 5.285475 10.389870 24 6 0 2.268827 5.362962 9.014393 25 6 0 1.328935 5.935819 8.172664 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295837 1.972495 28 6 0 1.292583 9.728440 0.660360 29 6 0 0.325411 10.512470 0.051783 30 6 0 -0.793240 10.871531 0.796050 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993761 11.848193 6.108827 33 1 0 0.841449 12.588982 3.495915 34 1 0 0.910508 7.991738 5.326742 35 1 0 -2.211841 8.971964 4.139199 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028053 6.773256 10.479550 38 1 0 0.624551 5.739791 11.976431 39 1 0 3.197542 4.971946 8.612791 40 1 0 1.520117 5.990025 7.106797 41 1 0 1.956572 8.684915 2.416841 42 1 0 0.447548 10.832050 -0.976959 43 1 0 -1.582529 11.482811 0.372539 44 1 0 -0.939799 11.085924 4.832630 45 1 0 -0.256294 10.108690 6.144612 46 1 0 -0.477090 6.499360 3.636593 47 1 0 -2.252750 6.509401 3.634598 48 1 0 -1.361433 7.422667 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437635 3.888979 5.596783 2.839467 0.000000 6 N 5.918186 5.188619 6.204057 3.084476 1.348401 7 N 7.623488 5.338846 5.635649 4.481763 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368707 9 N 9.343695 12.686288 13.152310 9.015061 10.156666 10 C 7.200608 5.852157 6.175064 4.054933 2.080287 11 C 6.592685 4.030838 5.232565 3.793906 1.345090 12 C 4.083428 3.011651 5.823215 2.419771 1.444009 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713121 3.807956 5.596429 2.953836 5.048275 16 C 1.735385 4.222686 7.158878 2.932895 4.257997 17 C 1.713459 6.328853 9.522844 4.978926 5.913622 18 C 2.540977 6.344315 8.776015 4.075629 5.330352 19 C 8.184338 11.569831 12.251697 7.980689 9.156940 20 C 3.980199 7.628679 9.475721 4.753258 6.040096 21 C 4.696306 8.719658 10.832612 6.077263 7.038145 22 C 6.070202 9.945201 11.629844 6.963838 7.947097 23 C 6.760150 10.211670 11.211529 6.766888 7.989235 24 C 6.292577 9.302956 9.906611 5.608473 7.124718 25 C 4.977728 7.983194 8.967952 4.470120 6.101104 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645978 3.656091 28 C 7.587220 4.076508 1.342097 4.031135 4.674184 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917967 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984184 6.927349 6.825349 4.780879 3.122297 33 H 6.780891 3.426224 5.023108 4.279749 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284074 6.223283 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042805 6.837497 37 H 4.420316 8.730404 11.362282 6.580479 7.292265 38 H 6.767611 10.808267 12.679078 7.986239 8.798282 39 H 7.118224 9.743056 9.745482 5.795153 7.449760 40 H 4.921010 7.362137 7.956815 3.617926 5.598871 41 H 6.556371 4.511176 2.589501 2.246679 3.767643 42 H 8.865998 4.503258 2.593942 5.987685 6.118060 43 H 7.358195 2.554326 4.507151 5.763673 5.444108 44 H 4.150894 2.309997 6.141867 3.358601 2.072826 45 H 3.490248 3.837734 6.765884 2.723381 2.041690 46 H 4.206331 4.649650 5.473410 2.616821 5.170677 47 H 3.463859 4.388757 6.571197 3.937273 5.953895 48 H 4.608617 3.471175 4.877804 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165238 11.245983 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932374 0.000000 11 C 2.201813 1.320710 5.656390 11.324929 2.084822 12 C 2.429451 3.599286 3.369590 10.038922 3.468087 13 C 3.296254 4.405665 2.967811 10.007299 4.286088 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169735 10.357151 6.773212 16 C 4.700306 6.420539 1.303961 8.888599 5.971330 17 C 6.012183 8.027281 2.305312 7.756420 7.328325 18 C 5.224955 7.352868 1.377458 6.859068 6.529217 19 C 8.230966 10.370655 6.482978 1.162281 9.083435 20 C 5.612495 7.850209 2.461056 5.390269 6.832284 21 C 6.527336 8.781635 3.730565 4.829838 7.703891 22 C 7.251734 9.502151 4.874922 3.508114 8.319206 23 C 7.175273 9.381409 5.086049 2.591316 8.147591 24 C 6.350456 8.512123 4.248104 3.509707 7.323551 25 C 5.516680 7.707566 2.867414 4.831875 6.624740 26 C 4.029918 4.367324 4.424534 11.343389 4.657604 27 C 4.405123 4.470041 5.182393 11.512820 4.780405 28 C 5.492106 5.049196 6.531705 12.827140 5.631182 29 C 6.183714 5.512578 7.205237 13.915922 6.307459 30 C 5.923192 5.425265 6.685441 13.785937 6.214376 31 C 4.914952 4.873029 5.359981 12.565629 5.439401 32 H 2.099875 2.149909 6.339071 9.630567 1.081780 33 H 3.230546 2.148194 6.152332 12.270758 3.145011 34 H 3.233825 5.008833 1.918665 8.161369 4.367766 35 H 5.082275 6.128907 3.320838 10.942391 6.139610 36 H 6.880999 8.917282 3.349076 7.712243 8.181612 37 H 6.897205 9.108631 4.071670 5.633648 8.099655 38 H 8.084191 10.316617 5.833857 3.489412 9.120622 39 H 6.609832 8.654904 4.888184 3.492787 7.460669 40 H 5.103451 7.185794 2.519621 5.646647 6.187452 41 H 4.193214 4.530804 4.925959 10.705740 4.579144 42 H 7.131763 6.238981 8.278719 14.917993 7.133581 43 H 6.719502 6.099587 7.445999 14.697896 6.984769 44 H 3.257111 3.959038 4.083497 10.970532 4.115810 45 H 2.513529 4.184655 2.758888 9.213846 3.743953 46 H 5.629802 6.947294 2.986557 9.629685 6.653500 47 H 6.630699 7.912297 3.468105 10.536602 7.734314 48 H 6.079520 6.931704 4.176627 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204866 4.782274 4.812769 3.912264 4.670022 18 C 6.663252 4.379517 4.266003 3.667915 4.343602 19 C 10.363279 8.961948 8.923802 8.915196 9.256445 20 C 7.376893 5.359681 5.278816 4.930376 5.474306 21 C 8.370744 6.405245 6.525346 6.142856 6.763744 22 C 9.248904 7.484395 7.591489 7.340469 7.878833 23 C 9.245324 7.672715 7.624176 7.538423 7.927538 24 C 8.354836 6.826147 6.591793 6.594007 6.867159 25 C 7.378037 5.627181 5.336118 5.232287 5.557651 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721316 3.806759 4.767247 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095513 30 C 4.360859 4.392169 3.848246 4.420255 4.636860 31 C 3.670337 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577784 4.862016 5.900518 34 H 4.372480 2.655412 1.921994 2.478137 3.071393 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124352 5.740320 5.872069 4.948581 5.669577 37 H 8.617754 6.560525 6.818327 6.309487 7.041292 38 H 10.089377 8.347552 8.554466 8.272140 8.857637 39 H 8.600572 7.281816 6.932472 7.069980 7.209782 40 H 6.823134 5.136222 4.616765 4.606907 4.785991 41 H 3.998271 3.821015 2.723476 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172838 6.060029 43 H 5.011320 5.073067 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288326 6.759538 27 C 4.869349 7.232395 6.549338 10.522923 7.366382 28 C 6.123719 8.524806 7.901937 11.858106 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212474 7.959489 12.726236 9.090408 31 C 4.526732 6.850623 6.606919 11.485194 7.761883 32 H 6.755058 7.924995 7.037807 8.875317 7.129677 33 H 5.723046 7.621168 7.213009 11.279474 8.074446 34 H 2.433735 4.182069 3.166857 7.099154 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728262 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777948 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270821 9.758841 6.901163 42 H 7.638100 10.050519 9.624705 13.925188 10.613750 43 H 6.513481 8.772836 8.661212 13.620064 9.866844 44 H 3.380945 5.136992 5.004853 9.877481 6.125029 45 H 2.551098 3.918058 3.530350 8.123077 4.475493 46 H 2.764023 4.794089 4.184387 8.566096 5.079599 47 H 2.689796 4.480945 4.392633 9.427243 5.577713 48 H 3.434259 5.704081 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074310 9.028009 7.919007 6.708069 27 C 8.699076 9.606970 9.361172 8.138778 7.053635 28 C 10.081880 10.990151 10.720332 9.476303 8.415462 29 C 10.842413 11.850342 11.706964 10.517731 9.375580 30 C 10.324196 11.431949 11.451328 10.356724 9.125749 31 C 8.970245 10.101699 10.182173 9.139720 7.877102 32 H 7.909169 8.356780 8.081533 7.312723 6.805650 33 H 9.096076 10.058678 10.111656 9.203606 8.147036 34 H 5.108801 6.001967 5.846327 4.728029 3.535697 35 H 6.800748 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251537 9.044782 8.667688 7.393278 6.409442 42 H 11.919866 12.916825 12.744683 11.534951 10.414678 43 H 11.054084 12.214049 12.316565 11.267969 10.004383 44 H 7.091778 8.249184 8.559224 7.780405 6.544200 45 H 5.418982 6.519025 6.815089 6.093751 4.902937 46 H 6.434926 7.421300 7.300132 6.144281 4.914798 47 H 6.773285 7.928651 8.083770 7.120475 5.809604 48 H 7.826722 8.928720 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629556 5.615756 6.440148 7.206159 7.217676 33 H 3.136264 3.644276 4.052973 4.054657 3.593205 34 H 3.193805 3.608973 4.993720 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308512 9.595730 10.023719 9.207849 37 H 8.336912 9.143974 10.513560 11.160283 10.517659 38 H 10.053602 10.631725 12.017032 12.847770 12.383288 39 H 8.141666 8.176611 9.460141 10.594216 10.575107 40 H 5.886773 6.115931 7.455472 8.464813 8.307000 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978565 4.044926 45 H 3.459632 4.486917 5.711447 6.133839 5.429305 46 H 3.321231 3.652121 4.734624 5.440582 5.223458 47 H 4.004869 4.723963 5.637171 5.958863 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999035 4.948874 0.000000 35 H 2.827373 7.117698 4.776946 3.481403 0.000000 36 H 7.848139 8.728329 8.546226 5.224234 5.204019 37 H 9.140585 8.371189 9.278408 5.638630 6.814376 38 H 11.037124 9.115532 10.903102 7.026479 8.939479 39 H 9.435240 7.361153 9.473798 5.014757 8.079270 40 H 7.117519 6.436846 7.552833 2.747194 5.623710 41 H 3.368710 5.271359 4.201148 3.168953 4.519356 42 H 3.389585 7.988525 4.821678 6.929528 6.058659 43 H 2.135534 8.008340 4.105455 6.553392 4.570351 44 H 2.801734 5.152644 2.686789 3.638924 2.562765 45 H 4.102391 4.592398 3.791106 2.551827 3.022911 46 H 4.247163 7.396652 6.232322 2.647493 3.061983 47 H 4.426494 8.581573 6.823094 3.881607 2.514063 48 H 3.065147 7.872433 5.721161 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306544 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206863 8.807366 10.091273 7.329116 5.426657 42 H 11.086757 12.243480 13.919510 11.570074 9.483814 43 H 9.718841 11.164185 13.134070 11.538726 9.227531 44 H 6.028013 7.105955 9.058821 8.293849 6.098459 45 H 4.823547 5.523805 7.339842 6.663860 4.587465 46 H 5.805568 6.870563 8.446506 6.371692 4.036158 47 H 5.371645 6.958654 8.857615 7.540017 5.153682 48 H 6.700746 8.106605 9.918250 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400701 47 H 4.892257 6.873381 5.985402 4.909551 4.820880 48 H 3.550006 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898135713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2861 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3324 1964. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000236 -0.000000019 2 9 0.000000106 0.000000577 0.000000296 3 9 0.000000211 0.000001001 0.000000281 4 8 0.000000049 0.000000180 -0.000000248 5 7 -0.000000143 -0.000000106 0.000000534 6 7 0.000000083 -0.000000059 0.000000753 7 7 0.000000044 0.000000075 0.000000891 8 7 0.000000064 -0.000000159 -0.000000355 9 7 -0.000000423 -0.000001263 -0.000000660 10 6 0.000000085 -0.000000159 0.000000477 11 6 0.000000266 0.000000328 0.000000808 12 6 0.000000329 0.000000054 0.000000249 13 6 0.000000186 0.000000382 0.000000216 14 6 0.000000121 0.000000060 -0.000000146 15 6 -0.000000014 0.000000433 -0.000000287 16 6 -0.000000194 -0.000000038 -0.000000273 17 6 -0.000000174 -0.000000310 -0.000000494 18 6 -0.000000331 -0.000000486 -0.000000000 19 6 -0.000000358 -0.000001145 -0.000000638 20 6 -0.000000210 -0.000000548 -0.000000424 21 6 -0.000000261 -0.000000826 -0.000000492 22 6 -0.000000214 -0.000001042 -0.000000545 23 6 -0.000000349 -0.000000934 -0.000000407 24 6 -0.000000317 -0.000000677 -0.000000520 25 6 -0.000000147 -0.000000552 -0.000000405 26 6 0.000000254 0.000000472 0.000000174 27 6 0.000000235 0.000000571 0.000000159 28 6 0.000000189 0.000000899 0.000000149 29 6 0.000000362 0.000000981 0.000000414 30 6 0.000000285 0.000000861 0.000000421 31 6 0.000000096 0.000000721 0.000000103 32 1 0.000000022 -0.000000217 0.000000775 33 1 0.000000169 0.000000384 0.000000778 34 1 -0.000000056 -0.000000062 0.000000131 35 1 0.000000097 0.000000362 -0.000000028 36 1 -0.000000139 -0.000000586 -0.000000435 37 1 -0.000000257 -0.000000873 -0.000000379 38 1 -0.000000352 -0.000001199 -0.000000508 39 1 -0.000000222 -0.000000668 -0.000000510 40 1 -0.000000129 -0.000000351 -0.000000448 41 1 0.000000126 0.000000534 0.000000153 42 1 0.000000354 0.000001178 0.000000458 43 1 0.000000294 0.000000984 0.000000463 44 1 0.000000106 0.000000145 0.000000405 45 1 -0.000000051 -0.000000065 0.000000341 46 1 0.000000076 0.000000380 -0.000000402 47 1 0.000000041 0.000000387 -0.000000501 48 1 0.000000119 0.000000611 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 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= -1.36D-11 DEPred=-1.09D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.33971886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.069032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003627 10.810988 2.800686 3 9 0 2.378691 9.373291 -0.043535 4 8 0 1.081967 8.428587 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112954 10.926788 5.956971 7 7 0 2.706325 12.604628 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762719 4.214042 11.975184 10 6 0 3.041598 11.794650 5.598156 11 6 0 1.484715 12.195790 4.270872 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351454 8.339802 4.376191 15 6 0 -1.360906 7.115040 3.454436 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979419 4.694994 11.263831 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114473 6.364941 10.059890 22 6 0 0.815824 5.791420 10.910032 23 6 0 2.015230 5.285474 10.389867 24 6 0 2.268812 5.362932 9.014385 25 6 0 1.328920 5.935790 8.172656 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972501 28 6 0 1.292593 9.728449 0.660367 29 6 0 0.325420 10.512475 0.051787 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106960 32 1 0 3.993761 11.848190 6.108809 33 1 0 0.841421 12.589001 3.495939 34 1 0 0.910506 7.991734 5.326743 35 1 0 -2.211841 8.971958 4.139194 36 1 0 -2.733397 7.070416 8.955204 37 1 0 -1.028027 6.773310 10.479555 38 1 0 0.624578 5.739843 11.976436 39 1 0 3.197516 4.971893 8.612780 40 1 0 1.520091 5.989973 7.106786 41 1 0 1.956579 8.684923 2.416850 42 1 0 0.447561 10.832058 -0.976954 43 1 0 -1.582525 11.482807 0.372537 44 1 0 -0.939804 11.085917 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477083 6.499360 3.636590 47 1 0 -2.252742 6.509392 3.634593 48 1 0 -1.361428 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240817 4.790532 0.000000 5 N 5.437628 3.888982 5.596778 2.839472 0.000000 6 N 5.918186 5.188621 6.204034 3.084471 1.348401 7 N 7.623481 5.338844 5.635640 4.481771 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368709 9 N 9.343694 12.686286 13.152299 9.015055 10.156663 10 C 7.200606 5.852156 6.175038 4.054931 2.080286 11 C 6.592675 4.030838 5.232571 3.793919 1.345090 12 C 4.083422 3.011657 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713129 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328852 9.522845 4.978924 5.913614 18 C 2.540977 6.344314 8.776015 4.075627 5.330348 19 C 8.184337 11.569829 12.251688 7.980683 9.156937 20 C 3.980199 7.628678 9.475718 4.753254 6.040092 21 C 4.696307 8.719649 10.832600 6.077249 7.038121 22 C 6.070202 9.945192 11.629831 6.963825 7.947075 23 C 6.760149 10.211669 11.211522 6.766883 7.989232 24 C 6.292575 9.302962 9.906612 5.608477 7.124735 25 C 4.977726 7.983201 8.967956 4.470126 6.101124 26 C 5.258973 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645977 3.656088 28 C 7.587223 4.076509 1.342097 4.031134 4.674180 29 C 7.832240 3.615248 2.350053 4.943555 5.149044 30 C 6.917968 2.342494 3.607040 4.794257 4.712977 31 C 5.597733 1.353304 4.065544 3.683144 3.682951 32 H 7.984184 6.927347 6.825314 4.780874 3.122297 33 H 6.780877 3.426223 5.023133 4.279767 2.135418 34 H 4.107566 4.777168 5.736214 0.976541 3.221733 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448494 7.238959 10.602546 6.042802 6.837487 37 H 4.420317 8.730388 11.362264 6.580459 7.292224 38 H 6.767612 10.808255 12.679060 7.986222 8.798248 39 H 7.118222 9.743067 9.745489 5.795165 7.449792 40 H 4.921007 7.362151 7.956828 3.617946 5.598913 41 H 6.556373 4.511176 2.589502 2.246676 3.767638 42 H 8.866001 4.503258 2.593942 5.987684 6.118056 43 H 7.358197 2.554325 4.507150 5.763673 5.444108 44 H 4.150885 2.310003 6.141865 3.358601 2.072824 45 H 3.490240 3.837740 6.765883 2.723383 2.041690 46 H 4.206340 4.649646 5.473412 2.616815 5.170675 47 H 3.463870 4.388757 6.571204 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165237 11.245988 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932378 0.000000 11 C 2.201813 1.320710 5.656394 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038915 3.468086 13 C 3.296248 4.405666 2.967810 10.007293 4.286084 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357146 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756420 7.328323 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230964 10.370659 6.482976 1.162281 9.083439 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527314 8.781611 3.730562 4.829838 7.703869 22 C 7.251714 9.502131 4.874919 3.508114 8.319187 23 C 7.175272 9.381413 5.086048 2.591316 8.147595 24 C 6.350477 8.512152 4.248104 3.509706 7.323579 25 C 5.516705 7.707595 2.867415 4.831874 6.624769 26 C 4.029908 4.367321 4.424533 11.343383 4.657593 27 C 4.405105 4.470036 5.182393 11.512812 4.780386 28 C 5.492088 5.049188 6.531705 12.827131 5.631160 29 C 6.183699 5.512569 7.205237 13.915914 6.307440 30 C 5.923183 5.425257 6.685440 13.785931 6.214364 31 C 4.914947 4.873025 5.359981 12.565624 5.439393 32 H 2.099875 2.149909 6.339077 9.630573 1.081780 33 H 3.230547 2.148194 6.152335 12.270759 3.145010 34 H 3.233823 5.008842 1.918664 8.161362 4.367767 35 H 5.082275 6.128904 3.320837 10.942389 6.139607 36 H 6.880997 8.917273 3.349076 7.712242 8.181609 37 H 6.897166 9.108586 4.071665 5.633649 8.099615 38 H 8.084159 10.316582 5.833854 3.489413 9.120589 39 H 6.609869 8.654953 4.888186 3.492786 7.460716 40 H 5.103498 7.185848 2.519625 5.646646 6.187505 41 H 4.193193 4.530800 4.925958 10.705731 4.579124 42 H 7.131747 6.238970 8.278719 14.917985 7.133560 43 H 6.719496 6.099579 7.445999 14.697891 6.984759 44 H 3.257114 3.959034 4.083494 10.970525 4.115810 45 H 2.513536 4.184656 2.758888 9.213840 3.743958 46 H 5.629794 6.947294 2.986555 9.629680 6.653492 47 H 6.630696 7.912298 3.468102 10.536596 7.734311 48 H 6.079514 6.931704 4.176626 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363279 8.961942 8.923797 8.915193 9.256441 20 C 7.376890 5.359675 5.278812 4.930374 5.474305 21 C 8.370719 6.405222 6.525332 6.142852 6.763747 22 C 9.248882 7.484375 7.591477 7.340464 7.878835 23 C 9.245324 7.672709 7.624171 7.538420 7.927535 24 C 8.354859 6.826156 6.591797 6.594006 6.867151 25 C 7.378062 5.627192 5.336124 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712759 3.581058 2.532266 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095516 30 C 4.360860 4.392171 3.848247 4.420256 4.636861 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129561 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124339 5.740310 5.872066 4.948582 5.669583 37 H 8.617709 6.560490 6.818306 6.309481 7.041299 38 H 10.089342 8.347524 8.554449 8.272135 8.857641 39 H 8.600613 7.281835 6.932483 7.069981 7.209772 40 H 6.823182 5.136250 4.616782 4.606909 4.785978 41 H 3.998279 3.821011 2.723475 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073070 4.697481 5.095206 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288321 6.759534 27 C 4.869351 7.232395 6.549337 10.522916 7.366379 28 C 6.123721 8.524807 7.901936 11.858098 8.746116 29 C 6.573579 8.983549 8.547984 12.907235 9.543142 30 C 5.868356 8.212474 7.959488 12.726230 9.090405 31 C 4.526732 6.850622 6.606918 11.485190 7.761881 32 H 6.755061 7.924996 7.037811 8.875323 7.129681 33 H 5.723046 7.621154 7.213004 11.279474 8.074443 34 H 2.433736 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260686 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758832 6.901159 42 H 7.638102 10.050520 9.624704 13.925181 10.613747 43 H 6.513482 8.772836 8.661211 13.620060 9.866842 44 H 3.380942 5.136982 5.004846 9.877475 6.125022 45 H 2.551098 3.918048 3.530344 8.123071 4.475486 46 H 2.764025 4.794097 4.184391 8.566092 5.079599 47 H 2.689797 4.480953 4.392635 9.427238 5.577712 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074298 9.028004 7.919010 6.708074 27 C 8.699064 9.606957 9.361166 8.138781 7.053640 28 C 10.081868 10.990138 10.720326 9.476305 8.415466 29 C 10.842402 11.850331 11.706959 10.517734 9.375584 30 C 10.324185 11.431938 11.451323 10.356727 9.125754 31 C 8.970234 10.101689 10.182169 9.139724 7.877107 32 H 7.909150 8.356763 8.081539 7.312755 6.805683 33 H 9.096050 10.058655 10.111656 9.203628 8.147059 34 H 5.108788 6.001954 5.846321 4.728032 3.535703 35 H 6.800745 8.070119 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044767 8.667681 7.393279 6.409446 42 H 11.919855 12.916814 12.744677 11.534953 10.414682 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091756 8.249164 8.559218 7.780412 6.544209 45 H 5.418958 6.519004 6.815083 6.093761 4.902950 46 H 6.434931 7.421303 7.300129 6.144272 4.914789 47 H 6.773293 7.928656 8.083766 7.120462 5.809590 48 H 7.826724 8.928721 8.928242 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615732 6.440119 7.206134 7.217659 33 H 3.136280 3.644299 4.052997 4.054676 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336893 9.143956 10.513542 11.160265 10.517642 38 H 10.053586 10.631708 12.017015 12.847754 12.383272 39 H 8.141676 8.176620 9.460150 10.594224 10.575116 40 H 5.886789 6.115946 7.455486 8.464826 8.307012 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978565 4.044928 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948887 0.000000 35 H 2.827373 7.117695 4.776943 3.481403 0.000000 36 H 7.848138 8.728330 8.546209 5.224230 5.204021 37 H 9.140567 8.371152 9.278362 5.638611 6.814370 38 H 11.037110 9.115501 10.903065 7.026463 8.939474 39 H 9.435250 7.361205 9.473837 5.014767 8.079272 40 H 7.117533 6.436902 7.552879 2.747215 5.623713 41 H 3.368710 5.271331 4.201171 3.168952 4.519356 42 H 3.389584 7.988498 4.821695 6.929528 6.058660 43 H 2.135534 8.008327 4.105462 6.553393 4.570351 44 H 2.801737 5.152646 2.686778 3.638923 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022913 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807346 10.091254 7.329125 5.426673 42 H 11.086758 12.243463 13.919494 11.570081 9.483826 43 H 9.718841 11.164168 13.134056 11.538735 9.227544 44 H 6.028002 7.105919 9.058793 8.293866 6.098483 45 H 4.823536 5.523766 7.339813 6.663880 4.587495 46 H 5.805576 6.870571 8.446511 6.371679 4.036141 47 H 5.371655 6.958669 8.857625 7.539997 5.153658 48 H 6.700752 8.106609 9.918253 8.081826 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978338 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491012 6.396251 6.058944 4.762471 4.400699 47 H 4.892261 6.873387 5.985404 4.909550 4.820882 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900427941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000021 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3097 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 -0.000000076 -0.000000454 2 9 0.000000235 0.000000523 0.000000338 3 9 0.000000325 0.000000932 0.000000218 4 8 0.000000003 0.000000111 0.000000311 5 7 0.000000264 0.000000188 0.000000552 6 7 0.000000010 -0.000000205 0.000000297 7 7 0.000000225 0.000000136 0.000000820 8 7 -0.000000232 -0.000000157 -0.000000175 9 7 -0.000000340 -0.000001326 -0.000000593 10 6 0.000000051 -0.000000041 0.000000970 11 6 0.000000015 0.000000064 0.000000644 12 6 -0.000000149 0.000000092 0.000000414 13 6 -0.000000019 0.000000118 0.000000022 14 6 -0.000000036 0.000000422 -0.000000059 15 6 0.000000115 0.000000398 -0.000000385 16 6 0.000000198 -0.000000014 -0.000000141 17 6 -0.000000133 -0.000000503 -0.000000218 18 6 0.000000022 -0.000000328 -0.000000615 19 6 -0.000000535 -0.000001019 -0.000000716 20 6 -0.000000187 -0.000000623 -0.000000363 21 6 -0.000000244 -0.000000866 -0.000000315 22 6 -0.000000274 -0.000001058 -0.000000460 23 6 -0.000000208 -0.000000994 -0.000000565 24 6 -0.000000174 -0.000000734 -0.000000351 25 6 -0.000000167 -0.000000524 -0.000000454 26 6 0.000000059 0.000000552 0.000000205 27 6 0.000000118 0.000000667 0.000000205 28 6 0.000000291 0.000000834 0.000000368 29 6 0.000000223 0.000001014 0.000000320 30 6 0.000000249 0.000000911 0.000000357 31 6 0.000000307 0.000000582 0.000000469 32 1 0.000000080 -0.000000198 0.000000785 33 1 0.000000205 0.000000323 0.000000768 34 1 0.000000056 0.000000114 -0.000000320 35 1 0.000000050 0.000000255 -0.000000038 36 1 -0.000000237 -0.000000562 -0.000000368 37 1 -0.000000294 -0.000000911 -0.000000394 38 1 -0.000000381 -0.000001220 -0.000000524 39 1 -0.000000255 -0.000000616 -0.000000541 40 1 -0.000000147 -0.000000302 -0.000000390 41 1 0.000000153 0.000000514 0.000000055 42 1 0.000000338 0.000001193 0.000000405 43 1 0.000000306 0.000000989 0.000000458 44 1 0.000000085 0.000000145 0.000000414 45 1 0.000000046 -0.000000138 0.000000200 46 1 -0.000000006 0.000000336 -0.000000416 47 1 0.000000026 0.000000408 -0.000000477 48 1 0.000000103 0.000000594 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000057 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= 2.05D-11 DEPred=-1.07D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.28861391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-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 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.427930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003623 10.810997 2.800691 3 9 0 2.378674 9.373273 -0.043547 4 8 0 1.081967 8.428591 4.470358 5 7 0 1.113432 11.198614 5.093698 6 7 0 2.112953 10.926794 5.956979 7 7 0 2.706345 12.604615 4.562059 8 7 0 -0.487936 7.381319 6.489935 9 7 0 3.762718 4.214044 11.975189 10 6 0 3.041604 11.794649 5.598165 11 6 0 1.484736 12.195777 4.270857 12 6 0 -0.111027 10.433435 5.112739 13 6 0 -0.055895 9.193769 4.179899 14 6 0 -1.351454 8.339809 4.376194 15 6 0 -1.360913 7.115045 3.454440 16 6 0 -1.473502 7.892420 5.806013 17 6 0 -2.183347 7.278044 8.048580 18 6 0 -0.863625 7.033495 7.768711 19 6 0 2.979418 4.694996 11.263835 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114490 6.364905 10.059887 22 6 0 0.815806 5.791385 10.910030 23 6 0 2.015230 5.285476 10.389870 24 6 0 2.268830 5.362969 9.014394 25 6 0 1.328938 5.935826 8.172665 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180762 9.295836 1.972494 28 6 0 1.292581 9.728439 0.660359 29 6 0 0.325409 10.512469 0.051782 30 6 0 -0.793241 10.871531 0.796050 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993762 11.848192 6.108827 33 1 0 0.841453 12.588980 3.495912 34 1 0 0.910508 7.991739 5.326742 35 1 0 -2.211841 8.971966 4.139200 36 1 0 -2.733400 7.070409 8.955201 37 1 0 -1.028059 6.773244 10.479549 38 1 0 0.624546 5.739779 11.976430 39 1 0 3.197548 4.971958 8.612793 40 1 0 1.520123 5.990037 7.106799 41 1 0 1.956570 8.684913 2.416841 42 1 0 0.447547 10.832048 -0.976960 43 1 0 -1.582529 11.482811 0.372539 44 1 0 -0.939798 11.085926 4.832629 45 1 0 -0.256293 10.108691 6.144611 46 1 0 -0.477092 6.499361 3.636594 47 1 0 -2.252752 6.509402 3.634599 48 1 0 -1.361435 7.422668 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437637 3.888979 5.596784 2.839467 0.000000 6 N 5.918187 5.188619 6.204059 3.084476 1.348401 7 N 7.623490 5.338847 5.635649 4.481762 2.190172 8 N 2.553851 5.260278 7.407545 2.764067 4.368706 9 N 9.343695 12.686288 13.152310 9.015061 10.156666 10 C 7.200609 5.852157 6.175067 4.054932 2.080287 11 C 6.592687 4.030838 5.232565 3.793905 1.345090 12 C 4.083430 3.011651 5.823216 2.419771 1.444009 13 C 4.031021 2.882930 4.878200 1.401640 2.494345 14 C 2.844876 3.002383 5.875033 2.436860 3.842296 15 C 3.713120 3.807956 5.596428 2.953837 5.048275 16 C 1.735385 4.222687 7.158878 2.932895 4.257997 17 C 1.713459 6.328854 9.522843 4.978927 5.913624 18 C 2.540978 6.344316 8.776015 4.075629 5.330353 19 C 8.184338 11.569831 12.251696 7.980689 9.156940 20 C 3.980199 7.628679 9.475722 4.753259 6.040097 21 C 4.696306 8.719661 10.832614 6.077265 7.038151 22 C 6.070202 9.945203 11.629846 6.963840 7.947101 23 C 6.760150 10.211670 11.211529 6.766889 7.989236 24 C 6.292577 9.302955 9.906609 5.608471 7.124714 25 C 4.977728 7.983193 8.967950 4.470117 6.101099 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645978 3.656092 28 C 7.587220 4.076508 1.342097 4.031135 4.674185 29 C 7.832238 3.615248 2.350053 4.943555 5.149047 30 C 6.917967 2.342494 3.607040 4.794257 4.712978 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927349 6.825353 4.780879 3.122297 33 H 6.780893 3.426224 5.023105 4.279747 2.135418 34 H 4.107567 4.777166 5.736214 0.976541 3.221729 35 H 2.841471 2.284075 6.223282 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042806 6.837499 37 H 4.420316 8.730408 11.362285 6.580483 7.292274 38 H 6.767611 10.808270 12.679081 7.986242 8.798289 39 H 7.118225 9.743053 9.745478 5.795150 7.449752 40 H 4.921010 7.362133 7.956811 3.617920 5.598861 41 H 6.556371 4.511176 2.589501 2.246679 3.767643 42 H 8.865998 4.503258 2.593943 5.987685 6.118061 43 H 7.358196 2.554326 4.507151 5.763673 5.444109 44 H 4.150897 2.309996 6.141867 3.358601 2.072826 45 H 3.490250 3.837733 6.765885 2.723381 2.041690 46 H 4.206330 4.649650 5.473409 2.616822 5.170677 47 H 3.463857 4.388757 6.571196 3.937274 5.953895 48 H 4.608616 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165238 11.245982 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932373 0.000000 11 C 2.201813 1.320710 5.656390 11.324928 2.084822 12 C 2.429451 3.599286 3.369590 10.038922 3.468087 13 C 3.296254 4.405665 2.967811 10.007299 4.286088 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169735 10.357151 6.773212 16 C 4.700306 6.420539 1.303961 8.888598 5.971329 17 C 6.012184 8.027283 2.305312 7.756420 7.328327 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230965 10.370653 6.482978 1.162281 9.083434 20 C 5.612496 7.850209 2.461056 5.390269 6.832284 21 C 6.527341 8.781640 3.730565 4.829838 7.703896 22 C 7.251739 9.502156 4.874922 3.508114 8.319211 23 C 7.175273 9.381408 5.086049 2.591316 8.147590 24 C 6.350451 8.512117 4.248104 3.509707 7.323545 25 C 5.516675 7.707559 2.867414 4.831874 6.624733 26 C 4.029919 4.367324 4.424534 11.343389 4.657605 27 C 4.405125 4.470041 5.182393 11.512820 4.780406 28 C 5.492108 5.049196 6.531705 12.827140 5.631184 29 C 6.183715 5.512579 7.205237 13.915922 6.307461 30 C 5.923193 5.425266 6.685441 13.785937 6.214377 31 C 4.914952 4.873029 5.359981 12.565629 5.439402 32 H 2.099875 2.149909 6.339070 9.630566 1.081780 33 H 3.230546 2.148194 6.152331 12.270757 3.145011 34 H 3.233825 5.008832 1.918665 8.161368 4.367765 35 H 5.082275 6.128908 3.320838 10.942391 6.139610 36 H 6.881001 8.917284 3.349076 7.712244 8.181614 37 H 6.897214 9.108641 4.071671 5.633648 8.099665 38 H 8.084198 10.316625 5.833858 3.489412 9.120630 39 H 6.609823 8.654893 4.888183 3.492787 7.460658 40 H 5.103440 7.185782 2.519620 5.646646 6.187440 41 H 4.193217 4.530804 4.925958 10.705740 4.579146 42 H 7.131765 6.238982 8.278719 14.917993 7.133583 43 H 6.719503 6.099588 7.446000 14.697896 6.984770 44 H 3.257111 3.959038 4.083497 10.970532 4.115810 45 H 2.513529 4.184655 2.758888 9.213846 3.743953 46 H 5.629803 6.947293 2.986557 9.629685 6.653500 47 H 6.630699 7.912297 3.468105 10.536602 7.734315 48 H 6.079521 6.931704 4.176628 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542524 1.564051 0.000000 15 C 5.880313 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204868 4.782276 4.812770 3.912264 4.670021 18 C 6.663252 4.379518 4.266004 3.667915 4.343602 19 C 10.363278 8.961948 8.923802 8.915196 9.256445 20 C 7.376893 5.359682 5.278816 4.930376 5.474306 21 C 8.370750 6.405249 6.525348 6.142857 6.763743 22 C 9.248908 7.484399 7.591491 7.340469 7.878833 23 C 9.245323 7.672716 7.624176 7.538423 7.927538 24 C 8.354831 6.826145 6.591792 6.594007 6.867161 25 C 7.378032 5.627178 5.336116 5.232287 5.557653 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688087 5.080355 4.350369 5.121803 5.095512 30 C 4.360859 4.392169 3.848246 4.420254 4.636860 31 C 3.670337 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372478 2.655412 1.921994 2.478137 3.071393 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124355 5.740322 5.872070 4.948581 5.669576 37 H 8.617763 6.560533 6.818331 6.309489 7.041291 38 H 10.089384 8.347558 8.554469 8.272141 8.857636 39 H 8.600563 7.281811 6.932469 7.069979 7.209784 40 H 6.823124 5.136215 4.616760 4.606906 4.785994 41 H 3.998270 3.821015 2.723476 3.860206 3.814025 42 H 5.520426 6.128241 5.434207 6.172837 6.060028 43 H 5.011320 5.073067 4.697480 5.095205 5.350196 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708494 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026441 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288326 6.759538 27 C 4.869349 7.232395 6.549338 10.522923 7.366383 28 C 6.123719 8.524806 7.901937 11.858106 8.746120 29 C 6.573577 8.983549 8.547985 12.907242 9.543145 30 C 5.868355 8.212475 7.959490 12.726236 9.090408 31 C 4.526732 6.850624 6.606920 11.485194 7.761884 32 H 6.755057 7.924996 7.037807 8.875315 7.129676 33 H 5.723046 7.621171 7.213010 11.279473 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886710 7.129845 6.270821 9.758841 6.901164 42 H 7.638100 10.050519 9.624705 13.925188 10.613751 43 H 6.513481 8.772836 8.661212 13.620064 9.866844 44 H 3.380946 5.136995 5.004855 9.877482 6.125030 45 H 2.551099 3.918060 3.530352 8.123077 4.475494 46 H 2.764023 4.794088 4.184387 8.566097 5.079599 47 H 2.689796 4.480944 4.392633 9.427243 5.577713 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033080 9.074312 9.028009 7.919005 6.708067 27 C 8.699078 9.606972 9.361172 8.138777 7.053633 28 C 10.081882 10.990152 10.720333 9.476301 8.415460 29 C 10.842415 11.850344 11.706965 10.517730 9.375578 30 C 10.324198 11.431951 11.451328 10.356723 9.125748 31 C 8.970247 10.101701 10.182173 9.139719 7.877100 32 H 7.909174 8.356785 8.081532 7.312716 6.805643 33 H 9.096082 10.058682 10.111656 9.203601 8.147031 34 H 5.108804 6.001968 5.846327 4.728028 3.535695 35 H 6.800749 8.070123 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251539 9.044784 8.667688 7.393276 6.409440 42 H 11.919868 12.916827 12.744683 11.534949 10.414676 43 H 11.054086 12.214052 12.316565 11.267968 10.004382 44 H 7.091783 8.249187 8.559225 7.780403 6.544198 45 H 5.418987 6.519029 6.815090 6.093749 4.902934 46 H 6.434925 7.421299 7.300132 6.144283 4.914800 47 H 6.773283 7.928649 8.083771 7.120477 5.809607 48 H 7.826722 8.928720 8.928246 7.816243 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615758 6.440151 7.206162 7.217677 33 H 3.136262 3.644273 4.052971 4.054655 3.593203 34 H 3.193804 3.608973 4.993720 5.875510 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294992 8.308513 9.595730 10.023720 9.207849 37 H 8.336916 9.143978 10.513564 11.160287 10.517663 38 H 10.053605 10.631728 12.017035 12.847773 12.383291 39 H 8.141663 8.176608 9.460138 10.594213 10.575104 40 H 5.886769 6.115927 7.455468 8.464809 8.306996 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978564 4.044925 45 H 3.459631 4.486917 5.711447 6.133839 5.429305 46 H 3.321231 3.652120 4.734624 5.440581 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479191 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999035 4.948872 0.000000 35 H 2.827374 7.117698 4.776946 3.481402 0.000000 36 H 7.848139 8.728331 8.546229 5.224234 5.204019 37 H 9.140589 8.371199 9.278418 5.638633 6.814378 38 H 11.037127 9.115540 10.903109 7.026482 8.939480 39 H 9.435237 7.361141 9.473789 5.014754 8.079269 40 H 7.117515 6.436833 7.552824 2.747188 5.623709 41 H 3.368710 5.271361 4.201145 3.168953 4.519355 42 H 3.389585 7.988528 4.821676 6.929528 6.058658 43 H 2.135534 8.008342 4.105455 6.553392 4.570351 44 H 2.801734 5.152644 2.686790 3.638924 2.562765 45 H 4.102390 4.592397 3.791106 2.551827 3.022911 46 H 4.247163 7.396653 6.232320 2.647494 3.061983 47 H 4.426494 8.581574 6.823093 3.881607 2.514063 48 H 3.065146 7.872434 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306541 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206863 8.807369 10.091276 7.329112 5.426652 42 H 11.086757 12.243484 13.919513 11.570070 9.483810 43 H 9.718842 11.164189 13.134073 11.538723 9.227528 44 H 6.028016 7.105963 9.058826 8.293845 6.098454 45 H 4.823549 5.523813 7.339848 6.663855 4.587458 46 H 5.805566 6.870561 8.446505 6.371695 4.036162 47 H 5.371643 6.958651 8.857612 7.540020 5.153687 48 H 6.700745 8.106604 9.918250 8.081836 5.696881 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523608 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491010 6.396250 6.058946 4.762476 4.400701 47 H 4.892257 6.873381 5.985401 4.909551 4.820880 48 H 3.550006 5.132240 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898027175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3051 2541. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000000242 0.000000002 2 9 0.000000103 0.000000577 0.000000291 3 9 0.000000209 0.000001005 0.000000280 4 8 0.000000062 0.000000187 -0.000000295 5 7 -0.000000168 -0.000000133 0.000000531 6 7 0.000000100 -0.000000044 0.000000792 7 7 0.000000042 0.000000071 0.000000907 8 7 0.000000066 -0.000000149 -0.000000388 9 7 -0.000000444 -0.000001249 -0.000000679 10 6 0.000000077 -0.000000168 0.000000434 11 6 0.000000288 0.000000353 0.000000822 12 6 0.000000346 0.000000039 0.000000239 13 6 0.000000188 0.000000405 0.000000218 14 6 0.000000135 0.000000040 -0.000000148 15 6 -0.000000020 0.000000431 -0.000000280 16 6 -0.000000202 -0.000000055 -0.000000258 17 6 -0.000000187 -0.000000297 -0.000000513 18 6 -0.000000342 -0.000000495 0.000000033 19 6 -0.000000264 -0.000001203 -0.000000557 20 6 -0.000000214 -0.000000542 -0.000000427 21 6 -0.000000282 -0.000000815 -0.000000498 22 6 -0.000000265 -0.000001013 -0.000000542 23 6 -0.000000355 -0.000000933 -0.000000394 24 6 -0.000000326 -0.000000666 -0.000000591 25 6 -0.000000144 -0.000000551 -0.000000426 26 6 0.000000266 0.000000470 0.000000169 27 6 0.000000239 0.000000566 0.000000160 28 6 0.000000182 0.000000898 0.000000148 29 6 0.000000372 0.000000983 0.000000412 30 6 0.000000283 0.000000859 0.000000428 31 6 0.000000080 0.000000728 0.000000089 32 1 0.000000015 -0.000000218 0.000000772 33 1 0.000000162 0.000000390 0.000000771 34 1 -0.000000066 -0.000000080 0.000000178 35 1 0.000000100 0.000000368 -0.000000029 36 1 -0.000000134 -0.000000589 -0.000000432 37 1 -0.000000251 -0.000000871 -0.000000382 38 1 -0.000000353 -0.000001197 -0.000000495 39 1 -0.000000211 -0.000000676 -0.000000515 40 1 -0.000000132 -0.000000355 -0.000000447 41 1 0.000000123 0.000000537 0.000000157 42 1 0.000000356 0.000001177 0.000000459 43 1 0.000000291 0.000000985 0.000000463 44 1 0.000000105 0.000000148 0.000000401 45 1 -0.000000053 -0.000000060 0.000000350 46 1 0.000000078 0.000000384 -0.000000403 47 1 0.000000042 0.000000387 -0.000000503 48 1 0.000000121 0.000000612 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000466 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 0.000000061 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= -2.77D-11 DEPred=-1.43D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.70188883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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-0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.451067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003627 10.810988 2.800686 3 9 0 2.378691 9.373291 -0.043535 4 8 0 1.081966 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112955 10.926787 5.956971 7 7 0 2.706326 12.604628 4.562064 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762720 4.214043 11.975184 10 6 0 3.041599 11.794649 5.598155 11 6 0 1.484715 12.195790 4.270872 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351454 8.339802 4.376191 15 6 0 -1.360907 7.115040 3.454436 16 6 0 -1.473505 7.892413 5.806010 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979419 4.694994 11.263830 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364940 10.059890 22 6 0 0.815823 5.791419 10.910032 23 6 0 2.015230 5.285475 10.389867 24 6 0 2.268812 5.362934 9.014385 25 6 0 1.328921 5.935791 8.172656 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972501 28 6 0 1.292593 9.728448 0.660367 29 6 0 0.325421 10.512475 0.051787 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993763 11.848188 6.108807 33 1 0 0.841420 12.589002 3.495940 34 1 0 0.910506 7.991734 5.326744 35 1 0 -2.211841 8.971959 4.139195 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028028 6.773307 10.479554 38 1 0 0.624577 5.739841 11.976436 39 1 0 3.197517 4.971896 8.612780 40 1 0 1.520092 5.989976 7.106786 41 1 0 1.956579 8.684923 2.416850 42 1 0 0.447562 10.832058 -0.976954 43 1 0 -1.582525 11.482807 0.372537 44 1 0 -0.939804 11.085917 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477083 6.499360 3.636590 47 1 0 -2.252743 6.509392 3.634594 48 1 0 -1.361429 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790532 0.000000 5 N 5.437629 3.888982 5.596778 2.839472 0.000000 6 N 5.918187 5.188621 6.204033 3.084470 1.348401 7 N 7.623481 5.338844 5.635639 4.481772 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368709 9 N 9.343694 12.686286 13.152298 9.015054 10.156662 10 C 7.200607 5.852156 6.175037 4.054931 2.080286 11 C 6.592675 4.030838 5.232571 3.793919 1.345090 12 C 4.083422 3.011657 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713129 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222687 7.158881 2.932896 4.257998 17 C 1.713459 6.328852 9.522845 4.978924 5.913614 18 C 2.540977 6.344315 8.776015 4.075627 5.330348 19 C 8.184337 11.569829 12.251687 7.980682 9.156936 20 C 3.980199 7.628678 9.475718 4.753254 6.040092 21 C 4.696307 8.719650 10.832600 6.077249 7.038121 22 C 6.070202 9.945193 11.629831 6.963825 7.947075 23 C 6.760149 10.211668 11.211521 6.766883 7.989231 24 C 6.292575 9.302961 9.906611 5.608476 7.124734 25 C 4.977726 7.983200 8.967955 4.470125 6.101123 26 C 5.258973 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645976 3.656088 28 C 7.587224 4.076509 1.342097 4.031134 4.674180 29 C 7.832241 3.615248 2.350053 4.943555 5.149044 30 C 6.917969 2.342494 3.607040 4.794257 4.712977 31 C 5.597734 1.353304 4.065544 3.683144 3.682951 32 H 7.984185 6.927347 6.825312 4.780873 3.122297 33 H 6.780877 3.426224 5.023135 4.279768 2.135418 34 H 4.107566 4.777168 5.736214 0.976541 3.221733 35 H 2.841474 2.284072 6.223285 3.354712 4.114178 36 H 2.448494 7.238960 10.602546 6.042803 6.837488 37 H 4.420317 8.730388 11.362264 6.580460 7.292225 38 H 6.767612 10.808255 12.679060 7.986222 8.798249 39 H 7.118222 9.743066 9.745488 5.795163 7.449790 40 H 4.921007 7.362150 7.956827 3.617945 5.598910 41 H 6.556373 4.511176 2.589502 2.246676 3.767638 42 H 8.866002 4.503258 2.593942 5.987684 6.118056 43 H 7.358197 2.554325 4.507150 5.763673 5.444108 44 H 4.150886 2.310003 6.141865 3.358601 2.072824 45 H 3.490240 3.837740 6.765883 2.723383 2.041691 46 H 4.206340 4.649646 5.473412 2.616815 5.170675 47 H 3.463870 4.388757 6.571204 3.937270 5.953896 48 H 4.608623 3.471171 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165235 11.245987 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932376 0.000000 11 C 2.201814 1.320710 5.656394 11.324928 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296248 4.405666 2.967810 10.007292 4.286083 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357146 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012182 8.027275 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230963 10.370658 6.482976 1.162281 9.083438 20 C 5.612495 7.850210 2.461055 5.390268 6.832286 21 C 6.527314 8.781611 3.730562 4.829838 7.703870 22 C 7.251714 9.502131 4.874919 3.508114 8.319187 23 C 7.175271 9.381412 5.086048 2.591316 8.147594 24 C 6.350475 8.512150 4.248104 3.509706 7.323577 25 C 5.516703 7.707594 2.867415 4.831874 6.624767 26 C 4.029907 4.367321 4.424533 11.343383 4.657593 27 C 4.405105 4.470036 5.182393 11.512811 4.780385 28 C 5.492087 5.049187 6.531705 12.827130 5.631159 29 C 6.183698 5.512568 7.205237 13.915914 6.307439 30 C 5.923183 5.425257 6.685440 13.785930 6.214363 31 C 4.914946 4.873025 5.359981 12.565624 5.439392 32 H 2.099874 2.149909 6.339077 9.630572 1.081780 33 H 3.230547 2.148194 6.152335 12.270758 3.145010 34 H 3.233822 5.008842 1.918664 8.161362 4.367767 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880998 8.917273 3.349076 7.712242 8.181610 37 H 6.897168 9.108588 4.071665 5.633649 8.099617 38 H 8.084160 10.316583 5.833854 3.489413 9.120590 39 H 6.609866 8.654950 4.888185 3.492786 7.460713 40 H 5.103496 7.185846 2.519625 5.646646 6.187502 41 H 4.193192 4.530800 4.925958 10.705729 4.579122 42 H 7.131747 6.238969 8.278719 14.917984 7.133559 43 H 6.719496 6.099579 7.445999 14.697890 6.984758 44 H 3.257114 3.959034 4.083494 10.970525 4.115810 45 H 2.513536 4.184656 2.758888 9.213839 3.743959 46 H 5.629793 6.947294 2.986555 9.629680 6.653491 47 H 6.630696 7.912298 3.468102 10.536596 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564052 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663248 4.379512 4.266000 3.667915 4.343604 19 C 10.363278 8.961941 8.923796 8.915193 9.256441 20 C 7.376890 5.359674 5.278812 4.930374 5.474305 21 C 8.370719 6.405223 6.525333 6.142852 6.763747 22 C 9.248882 7.484375 7.591477 7.340464 7.878835 23 C 9.245323 7.672708 7.624171 7.538420 7.927535 24 C 8.354857 6.826154 6.591796 6.594006 6.867152 25 C 7.378060 5.627191 5.336123 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095516 30 C 4.360861 4.392172 3.848247 4.420256 4.636861 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129561 4.454550 5.212137 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617710 6.560491 6.818307 6.309481 7.041299 38 H 10.089342 8.347525 8.554449 8.272135 8.857641 39 H 8.600611 7.281833 6.932481 7.069980 7.209772 40 H 6.823180 5.136248 4.616781 4.606909 4.785978 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095206 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869351 7.232395 6.549337 10.522915 7.366378 28 C 6.123721 8.524807 7.901936 11.858097 8.746116 29 C 6.573579 8.983549 8.547985 12.907234 9.543142 30 C 5.868356 8.212474 7.959489 12.726230 9.090405 31 C 4.526733 6.850623 6.606918 11.485190 7.761881 32 H 6.755062 7.924997 7.037811 8.875322 7.129681 33 H 5.723046 7.621154 7.213004 11.279473 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118687 4.260687 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758831 6.901158 42 H 7.638102 10.050520 9.624704 13.925180 10.613747 43 H 6.513482 8.772836 8.661211 13.620059 9.866842 44 H 3.380942 5.136982 5.004846 9.877474 6.125022 45 H 2.551098 3.918048 3.530344 8.123070 4.475486 46 H 2.764025 4.794097 4.184391 8.566092 5.079600 47 H 2.689797 4.480953 4.392635 9.427238 5.577712 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074298 9.028004 7.919009 6.708073 27 C 8.699064 9.606957 9.361166 8.138780 7.053639 28 C 10.081868 10.990138 10.720326 9.476304 8.415466 29 C 10.842402 11.850331 11.706958 10.517733 9.375583 30 C 10.324185 11.431938 11.451323 10.356727 9.125754 31 C 8.970235 10.101689 10.182169 9.139724 7.877107 32 H 7.909151 8.356764 8.081539 7.312753 6.805681 33 H 9.096050 10.058655 10.111655 9.203627 8.147058 34 H 5.108788 6.001954 5.846321 4.728032 3.535702 35 H 6.800745 8.070119 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251523 9.044767 8.667680 7.393278 6.409445 42 H 11.919855 12.916814 12.744676 11.534952 10.414681 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091757 8.249164 8.559217 7.780411 6.544208 45 H 5.418959 6.519004 6.815083 6.093760 4.902949 46 H 6.434931 7.421303 7.300129 6.144273 4.914790 47 H 6.773293 7.928656 8.083766 7.120462 5.809591 48 H 7.826724 8.928721 8.928243 7.816235 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615730 6.440118 7.206133 7.217659 33 H 3.136281 3.644300 4.052999 4.054677 3.593218 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098467 36 H 7.294990 8.308512 9.595731 10.023721 9.207849 37 H 8.336893 9.143956 10.513543 11.160266 10.517643 38 H 10.053586 10.631708 12.017015 12.847754 12.383273 39 H 8.141675 8.176619 9.460148 10.594223 10.575115 40 H 5.886788 6.115945 7.455485 8.464824 8.307011 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978565 4.044928 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321228 3.652121 4.734624 5.440581 5.223455 47 H 4.004871 4.723968 5.637176 5.958868 5.405158 48 H 2.663114 3.187380 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827373 7.117695 4.776943 3.481403 0.000000 36 H 7.848138 8.728331 8.546209 5.224230 5.204021 37 H 9.140568 8.371154 9.278363 5.638611 6.814370 38 H 11.037110 9.115502 10.903066 7.026463 8.939474 39 H 9.435249 7.361201 9.473835 5.014766 8.079271 40 H 7.117532 6.436899 7.552877 2.747213 5.623713 41 H 3.368710 5.271329 4.201172 3.168952 4.519356 42 H 3.389584 7.988496 4.821696 6.929528 6.058660 43 H 2.135534 8.008326 4.105463 6.553393 4.570351 44 H 2.801737 5.152646 2.686777 3.638923 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022913 46 H 4.247159 7.396640 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807346 10.091254 7.329123 5.426671 42 H 11.086758 12.243463 13.919494 11.570080 9.483825 43 H 9.718842 11.164169 13.134056 11.538734 9.227543 44 H 6.028003 7.105921 9.058793 8.293865 6.098481 45 H 4.823537 5.523767 7.339814 6.663879 4.587494 46 H 5.805576 6.870571 8.446511 6.371680 4.036142 47 H 5.371654 6.958669 8.857625 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081826 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491012 6.396251 6.058943 4.762471 4.400700 47 H 4.892262 6.873387 5.985404 4.909550 4.820882 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900587632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1362 251. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000075 -0.000000451 2 9 0.000000240 0.000000517 0.000000341 3 9 0.000000334 0.000000930 0.000000218 4 8 0.000000012 0.000000104 0.000000352 5 7 0.000000264 0.000000180 0.000000576 6 7 0.000000019 -0.000000234 0.000000265 7 7 0.000000263 0.000000094 0.000000891 8 7 -0.000000165 -0.000000194 -0.000000150 9 7 -0.000000363 -0.000001312 -0.000000616 10 6 0.000000059 0.000000037 0.000000935 11 6 0.000000030 0.000000085 0.000000618 12 6 -0.000000184 0.000000094 0.000000418 13 6 -0.000000033 0.000000065 0.000000003 14 6 -0.000000034 0.000000448 -0.000000081 15 6 0.000000114 0.000000399 -0.000000386 16 6 0.000000151 0.000000014 -0.000000154 17 6 -0.000000153 -0.000000509 -0.000000203 18 6 -0.000000009 -0.000000307 -0.000000630 19 6 -0.000000384 -0.000001110 -0.000000571 20 6 -0.000000186 -0.000000636 -0.000000319 21 6 -0.000000264 -0.000000846 -0.000000341 22 6 -0.000000396 -0.000001000 -0.000000427 23 6 -0.000000240 -0.000000973 -0.000000630 24 6 -0.000000134 -0.000000744 -0.000000437 25 6 -0.000000206 -0.000000503 -0.000000480 26 6 0.000000035 0.000000564 0.000000209 27 6 0.000000128 0.000000675 0.000000185 28 6 0.000000291 0.000000834 0.000000390 29 6 0.000000211 0.000001014 0.000000326 30 6 0.000000258 0.000000909 0.000000346 31 6 0.000000305 0.000000584 0.000000489 32 1 0.000000065 -0.000000209 0.000000778 33 1 0.000000185 0.000000327 0.000000759 34 1 0.000000057 0.000000129 -0.000000355 35 1 0.000000041 0.000000253 -0.000000037 36 1 -0.000000223 -0.000000550 -0.000000395 37 1 -0.000000264 -0.000000911 -0.000000397 38 1 -0.000000363 -0.000001215 -0.000000491 39 1 -0.000000240 -0.000000642 -0.000000543 40 1 -0.000000148 -0.000000317 -0.000000389 41 1 0.000000159 0.000000511 0.000000053 42 1 0.000000337 0.000001196 0.000000404 43 1 0.000000308 0.000000987 0.000000459 44 1 0.000000067 0.000000155 0.000000410 45 1 0.000000049 -0.000000155 0.000000209 46 1 -0.000000003 0.000000328 -0.000000414 47 1 0.000000029 0.000000415 -0.000000474 48 1 0.000000102 0.000000596 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000464 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 0.000000054 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= -1.46D-11 DEPred=-1.45D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.47245126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52607 -0.00000 0.00000 -0.00001 -0.00001 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65787 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 -0.00000 0.00000 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D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.174073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691585 2 9 0 -2.003625 10.810994 2.800691 3 9 0 2.378680 9.373282 -0.043544 4 8 0 1.081967 8.428589 4.470357 5 7 0 1.113429 11.198613 5.093699 6 7 0 2.112954 10.926790 5.956975 7 7 0 2.706338 12.604620 4.562062 8 7 0 -0.487936 7.381316 6.489933 9 7 0 3.762718 4.214044 11.975189 10 6 0 3.041602 11.794649 5.598161 11 6 0 1.484728 12.195782 4.270863 12 6 0 -0.111028 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179899 14 6 0 -1.351454 8.339806 4.376192 15 6 0 -1.360910 7.115043 3.454438 16 6 0 -1.473502 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979418 4.694995 11.263835 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114484 6.364920 10.059889 22 6 0 0.815813 5.791400 10.910031 23 6 0 2.015230 5.285475 10.389870 24 6 0 2.268823 5.362955 9.014392 25 6 0 1.328931 5.935811 8.172662 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972496 28 6 0 1.292585 9.728444 0.660361 29 6 0 0.325413 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993762 11.848190 6.108820 33 1 0 0.841440 12.588989 3.495923 34 1 0 0.910508 7.991737 5.326742 35 1 0 -2.211841 8.971962 4.139197 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028046 6.773271 10.479551 38 1 0 0.624558 5.739806 11.976433 39 1 0 3.197535 4.971932 8.612789 40 1 0 1.520110 5.990011 7.106794 41 1 0 1.956574 8.684917 2.416843 42 1 0 0.447551 10.832054 -0.976958 43 1 0 -1.582529 11.482811 0.372539 44 1 0 -0.939800 11.085922 4.832630 45 1 0 -0.256295 10.108688 6.144612 46 1 0 -0.477089 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634596 48 1 0 -1.361432 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437634 3.888979 5.596781 2.839469 0.000000 6 N 5.918187 5.188619 6.204049 3.084473 1.348401 7 N 7.623486 5.338845 5.635646 4.481766 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368707 9 N 9.343695 12.686287 13.152309 9.015060 10.156665 10 C 7.200608 5.852156 6.175056 4.054932 2.080287 11 C 6.592682 4.030837 5.232567 3.793911 1.345090 12 C 4.083427 3.011652 5.823214 2.419771 1.444008 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222686 7.158880 2.932895 4.257997 17 C 1.713459 6.328852 9.522845 4.978926 5.913620 18 C 2.540977 6.344314 8.776016 4.075629 5.330351 19 C 8.184338 11.569830 12.251696 7.980688 9.156939 20 C 3.980199 7.628678 9.475722 4.753258 6.040095 21 C 4.696307 8.719655 10.832610 6.077260 7.038139 22 C 6.070202 9.945198 11.629842 6.963835 7.947090 23 C 6.760150 10.211669 11.211529 6.766888 7.989234 24 C 6.292576 9.302958 9.906613 5.608474 7.124723 25 C 4.977727 7.983196 8.967955 4.470122 6.101110 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645978 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149046 30 C 6.917967 2.342494 3.607040 4.794257 4.712977 31 C 5.597733 1.353304 4.065544 3.683143 3.682950 32 H 7.984185 6.927348 6.825338 4.780877 3.122297 33 H 6.780887 3.426223 5.023117 4.279755 2.135418 34 H 4.107567 4.777166 5.736215 0.976541 3.221730 35 H 2.841471 2.284073 6.223283 3.354712 4.114178 36 H 2.448494 7.238960 10.602545 6.042805 6.837495 37 H 4.420316 8.730398 11.362278 6.580474 7.292254 38 H 6.767612 10.808263 12.679074 7.986235 8.798272 39 H 7.118224 9.743059 9.745486 5.795157 7.449769 40 H 4.921009 7.362141 7.956821 3.617932 5.598882 41 H 6.556372 4.511176 2.589502 2.246678 3.767641 42 H 8.865999 4.503258 2.593942 5.987685 6.118058 43 H 7.358195 2.554325 4.507151 5.763673 5.444108 44 H 4.150892 2.309997 6.141866 3.358601 2.072825 45 H 3.490246 3.837735 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473412 2.616820 5.170676 47 H 3.463861 4.388757 6.571200 3.937272 5.953895 48 H 4.608618 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165237 11.245984 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932375 0.000000 11 C 2.201813 1.320710 5.656391 11.324929 2.084822 12 C 2.429451 3.599285 3.369590 10.038919 3.468086 13 C 3.296251 4.405666 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720846 15 C 5.732351 6.921329 3.169735 10.357150 6.773210 16 C 4.700307 6.420540 1.303961 8.888598 5.971330 17 C 6.012184 8.027280 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230965 10.370656 6.482977 1.162281 9.083436 20 C 5.612495 7.850209 2.461056 5.390269 6.832285 21 C 6.527330 8.781628 3.730564 4.829838 7.703885 22 C 7.251729 9.502146 4.874921 3.508114 8.319201 23 C 7.175273 9.381410 5.086049 2.591316 8.147592 24 C 6.350461 8.512131 4.248104 3.509707 7.323559 25 C 5.516687 7.707574 2.867415 4.831874 6.624748 26 C 4.029914 4.367323 4.424534 11.343388 4.657600 27 C 4.405117 4.470039 5.182394 11.512819 4.780399 28 C 5.492099 5.049193 6.531705 12.827139 5.631175 29 C 6.183708 5.512575 7.205238 13.915921 6.307452 30 C 5.923188 5.425262 6.685441 13.785936 6.214372 31 C 4.914949 4.873028 5.359981 12.565628 5.439398 32 H 2.099875 2.149909 6.339072 9.630569 1.081780 33 H 3.230547 2.148194 6.152333 12.270759 3.145011 34 H 3.233823 5.008836 1.918665 8.161367 4.367765 35 H 5.082275 6.128906 3.320838 10.942390 6.139609 36 H 6.881000 8.917280 3.349076 7.712243 8.181613 37 H 6.897195 9.108619 4.071669 5.633648 8.099645 38 H 8.084182 10.316607 5.833856 3.489412 9.120613 39 H 6.609841 8.654918 4.888184 3.492787 7.460682 40 H 5.103463 7.185809 2.519622 5.646646 6.187466 41 H 4.193207 4.530803 4.925959 10.705739 4.579138 42 H 7.131758 6.238978 8.278719 14.917992 7.133574 43 H 6.719500 6.099584 7.445999 14.697895 6.984765 44 H 3.257112 3.959037 4.083496 10.970530 4.115810 45 H 2.513532 4.184655 2.758888 9.213843 3.743955 46 H 5.629799 6.947295 2.986557 9.629685 6.653497 47 H 6.630697 7.912297 3.468105 10.536602 7.734313 48 H 6.079518 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812769 3.912265 4.670023 18 C 6.663251 4.379516 4.266003 3.667915 4.343603 19 C 10.363279 8.961946 8.923801 8.915196 9.256444 20 C 7.376892 5.359679 5.278815 4.930376 5.474306 21 C 8.370738 6.405239 6.525342 6.142855 6.763745 22 C 9.248898 7.484389 7.591486 7.340468 7.878834 23 C 9.245324 7.672713 7.624175 7.538422 7.927538 24 C 8.354843 6.826149 6.591795 6.594008 6.867158 25 C 7.378045 5.627184 5.336120 5.232288 5.557650 26 C 3.298284 2.514117 1.523572 2.534598 2.995490 27 C 3.712755 3.581059 2.532266 3.619929 3.662258 28 C 4.377259 4.721315 3.806759 4.767248 4.655938 29 C 4.688088 5.080355 4.350369 5.121803 5.095514 30 C 4.360859 4.392169 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372483 2.655411 1.921994 2.478138 3.071393 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124349 5.740318 5.872069 4.948581 5.669578 37 H 8.617741 6.560515 6.818321 6.309486 7.041294 38 H 10.089367 8.347544 8.554462 8.272139 8.857639 39 H 8.600584 7.281821 6.932475 7.069981 7.209781 40 H 6.823148 5.136230 4.616770 4.606908 4.785988 41 H 3.998274 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060030 43 H 5.011319 5.073068 4.697480 5.095205 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240981 5.751542 10.288325 6.759537 27 C 4.869350 7.232395 6.549339 10.522923 7.366382 28 C 6.123720 8.524807 7.901937 11.858105 8.746120 29 C 6.573577 8.983549 8.547985 12.907241 9.543145 30 C 5.868355 8.212474 7.959489 12.726235 9.090408 31 C 4.526732 6.850623 6.606919 11.485193 7.761883 32 H 6.755059 7.924997 7.037809 8.875318 7.129678 33 H 5.723046 7.621164 7.213008 11.279474 8.074446 34 H 2.433735 4.182069 3.166857 7.099153 3.777698 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758840 6.901164 42 H 7.638101 10.050519 9.624705 13.925187 10.613750 43 H 6.513481 8.772835 8.661212 13.620063 9.866843 44 H 3.380944 5.136990 5.004851 9.877479 6.125027 45 H 2.551098 3.918056 3.530349 8.123075 4.475491 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689797 4.480947 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033075 9.074307 9.028008 7.919008 6.708071 27 C 8.699074 9.606968 9.361172 8.138781 7.053638 28 C 10.081877 10.990148 10.720332 9.476305 8.415465 29 C 10.842410 11.850340 11.706964 10.517733 9.375582 30 C 10.324193 11.431946 11.451327 10.356726 9.125751 31 C 8.970242 10.101696 10.182172 9.139722 7.877104 32 H 7.909165 8.356776 8.081535 7.312732 6.805659 33 H 9.096069 10.058672 10.111656 9.203613 8.147043 34 H 5.108798 6.001964 5.846326 4.728031 3.535699 35 H 6.800747 8.070121 8.398168 7.541140 6.166370 36 H 2.928612 4.249015 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044779 8.667688 7.393280 6.409445 42 H 11.919864 12.916823 12.744682 11.534953 10.414680 43 H 11.054081 12.214047 12.316564 11.267970 10.004385 44 H 7.091772 8.249178 8.559222 7.780407 6.544203 45 H 5.418976 6.519019 6.815087 6.093754 4.902941 46 H 6.434928 7.421302 7.300132 6.144280 4.914797 47 H 6.773288 7.928653 8.083770 7.120473 5.809602 48 H 7.826723 8.928721 8.928245 7.816241 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440138 7.206151 7.217670 33 H 3.136270 3.644284 4.052982 4.054664 3.593209 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308513 9.595731 10.023720 9.207849 37 H 8.336907 9.143970 10.513556 11.160278 10.517654 38 H 10.053598 10.631722 12.017028 12.847766 12.383284 39 H 8.141669 8.176615 9.460145 10.594220 10.575110 40 H 5.886778 6.115936 7.455478 8.464817 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044925 45 H 3.459632 4.486917 5.711447 6.133839 5.429305 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948878 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848138 8.728331 8.546221 5.224233 5.204019 37 H 9.140580 8.371180 9.278395 5.638625 6.814374 38 H 11.037120 9.115524 10.903091 7.026475 8.939478 39 H 9.435244 7.361166 9.473809 5.014760 8.079271 40 H 7.117523 6.436860 7.552847 2.747200 5.623711 41 H 3.368710 5.271349 4.201156 3.168954 4.519356 42 H 3.389585 7.988516 4.821684 6.929528 6.058659 43 H 2.135534 8.008335 4.105457 6.553392 4.570351 44 H 2.801734 5.152645 2.686785 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022911 46 H 4.247163 7.396648 6.232326 2.647493 3.061983 47 H 4.426495 8.581571 6.823097 3.881607 2.514064 48 H 3.065147 7.872429 5.721165 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306548 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206863 8.807361 10.091270 7.329120 5.426663 42 H 11.086757 12.243476 13.919506 11.570077 9.483818 43 H 9.718841 11.164179 13.134066 11.538729 9.227535 44 H 6.028011 7.105945 9.058813 8.293854 6.098466 45 H 4.823544 5.523794 7.339834 6.663865 4.587473 46 H 5.805569 6.870565 8.446508 6.371690 4.036155 47 H 5.371647 6.958658 8.857618 7.540013 5.153677 48 H 6.700748 8.106606 9.918251 8.081833 5.696877 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762474 4.400700 47 H 4.892259 6.873383 5.985402 4.909550 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898639384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2844 1740. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1526. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000184 -0.000000136 2 9 0.000000132 0.000000567 0.000000287 3 9 0.000000234 0.000000990 0.000000265 4 8 0.000000054 0.000000211 -0.000000203 5 7 -0.000000002 -0.000000058 0.000000541 6 7 0.000000006 -0.000000070 0.000000637 7 7 0.000000108 0.000000118 0.000000876 8 7 -0.000000019 -0.000000168 -0.000000291 9 7 -0.000000438 -0.000001255 -0.000000678 10 6 0.000000098 -0.000000146 0.000000572 11 6 0.000000177 0.000000256 0.000000801 12 6 0.000000216 0.000000091 0.000000285 13 6 0.000000121 0.000000328 0.000000154 14 6 0.000000088 0.000000119 -0.000000134 15 6 0.000000014 0.000000417 -0.000000298 16 6 -0.000000140 -0.000000051 -0.000000213 17 6 -0.000000144 -0.000000359 -0.000000413 18 6 -0.000000192 -0.000000446 -0.000000178 19 6 -0.000000200 -0.000001238 -0.000000469 20 6 -0.000000199 -0.000000570 -0.000000421 21 6 -0.000000267 -0.000000814 -0.000000508 22 6 -0.000000365 -0.000000974 -0.000000485 23 6 -0.000000370 -0.000000915 -0.000000510 24 6 -0.000000287 -0.000000678 -0.000000631 25 6 -0.000000218 -0.000000520 -0.000000415 26 6 0.000000236 0.000000476 0.000000190 27 6 0.000000193 0.000000598 0.000000186 28 6 0.000000219 0.000000875 0.000000207 29 6 0.000000341 0.000000992 0.000000389 30 6 0.000000266 0.000000877 0.000000410 31 6 0.000000129 0.000000684 0.000000194 32 1 0.000000044 -0.000000213 0.000000775 33 1 0.000000183 0.000000371 0.000000784 34 1 -0.000000038 -0.000000064 0.000000096 35 1 0.000000087 0.000000332 -0.000000022 36 1 -0.000000174 -0.000000579 -0.000000416 37 1 -0.000000251 -0.000000879 -0.000000372 38 1 -0.000000342 -0.000001202 -0.000000478 39 1 -0.000000206 -0.000000682 -0.000000516 40 1 -0.000000128 -0.000000359 -0.000000421 41 1 0.000000134 0.000000527 0.000000134 42 1 0.000000351 0.000001181 0.000000446 43 1 0.000000296 0.000000984 0.000000457 44 1 0.000000105 0.000000140 0.000000422 45 1 -0.000000019 -0.000000089 0.000000299 46 1 0.000000055 0.000000372 -0.000000408 47 1 0.000000041 0.000000393 -0.000000499 48 1 0.000000116 0.000000612 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000043 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= 2.23D-11 DEPred=-6.17D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.40586874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.935134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691586 2 9 0 -2.003628 10.810986 2.800686 3 9 0 2.378694 9.373296 -0.043533 4 8 0 1.081967 8.428585 4.470358 5 7 0 1.113421 11.198613 5.093704 6 7 0 2.112955 10.926784 5.956968 7 7 0 2.706321 12.604631 4.562067 8 7 0 -0.487939 7.381309 6.489930 9 7 0 3.762719 4.214043 11.975185 10 6 0 3.041597 11.794649 5.598153 11 6 0 1.484710 12.195793 4.270875 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055895 9.193764 4.179900 14 6 0 -1.351454 8.339800 4.376190 15 6 0 -1.360905 7.115038 3.454434 16 6 0 -1.473504 7.892410 5.806008 17 6 0 -2.183347 7.278049 8.048581 18 6 0 -0.863626 7.033492 7.768709 19 6 0 2.979418 4.694994 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114469 6.364950 10.059891 22 6 0 0.815827 5.791430 10.910033 23 6 0 2.015229 5.285475 10.389867 24 6 0 2.268807 5.362924 9.014384 25 6 0 1.328916 5.935781 8.172655 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295845 1.972501 28 6 0 1.292595 9.728452 0.660368 29 6 0 0.325422 10.512478 0.051788 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993762 11.848188 6.108804 33 1 0 0.841413 12.589007 3.495946 34 1 0 0.910507 7.991732 5.326743 35 1 0 -2.211841 8.971956 4.139193 36 1 0 -2.733396 7.070416 8.955204 37 1 0 -1.028019 6.773326 10.479556 38 1 0 0.624585 5.739860 11.976438 39 1 0 3.197508 4.971877 8.612779 40 1 0 1.520084 5.989957 7.106784 41 1 0 1.956581 8.684926 2.416851 42 1 0 0.447563 10.832062 -0.976952 43 1 0 -1.582525 11.482808 0.372538 44 1 0 -0.939805 11.085914 4.832633 45 1 0 -0.256299 10.108681 6.144615 46 1 0 -0.477081 6.499358 3.636589 47 1 0 -2.252741 6.509390 3.634591 48 1 0 -1.361427 7.422662 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790532 0.000000 5 N 5.437627 3.888982 5.596776 2.839473 0.000000 6 N 5.918186 5.188620 6.204027 3.084468 1.348401 7 N 7.623479 5.338843 5.635638 4.481774 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368709 9 N 9.343694 12.686286 13.152300 9.015055 10.156662 10 C 7.200606 5.852155 6.175032 4.054931 2.080286 11 C 6.592673 4.030837 5.232573 3.793923 1.345090 12 C 4.083420 3.011657 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401639 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713130 3.807953 5.596437 2.953833 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257997 17 C 1.713459 6.328851 9.522845 4.978924 5.913612 18 C 2.540977 6.344313 8.776015 4.075626 5.330347 19 C 8.184337 11.569829 12.251688 7.980683 9.156936 20 C 3.980199 7.628677 9.475719 4.753254 6.040091 21 C 4.696307 8.719645 10.832598 6.077246 7.038113 22 C 6.070202 9.945189 11.629829 6.963823 7.947068 23 C 6.760149 10.211668 11.211522 6.766883 7.989231 24 C 6.292574 9.302964 9.906615 5.608480 7.124741 25 C 4.977725 7.983203 8.967959 4.470130 6.101130 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.418000 3.622422 2.346361 2.645976 3.656087 28 C 7.587224 4.076509 1.342097 4.031134 4.674178 29 C 7.832240 3.615248 2.350053 4.943554 5.149042 30 C 6.917968 2.342494 3.607040 4.794257 4.712975 31 C 5.597733 1.353304 4.065544 3.683143 3.682950 32 H 7.984185 6.927346 6.825305 4.780872 3.122297 33 H 6.780873 3.426223 5.023141 4.279773 2.135419 34 H 4.107566 4.777168 5.736214 0.976541 3.221734 35 H 2.841473 2.284072 6.223285 3.354712 4.114178 36 H 2.448495 7.238958 10.602546 6.042802 6.837485 37 H 4.420317 8.730381 11.362259 6.580454 7.292210 38 H 6.767612 10.808249 12.679056 7.986218 8.798238 39 H 7.118222 9.743071 9.745495 5.795170 7.449802 40 H 4.921006 7.362156 7.956835 3.617954 5.598925 41 H 6.556373 4.511176 2.589502 2.246676 3.767637 42 H 8.866002 4.503258 2.593942 5.987684 6.118054 43 H 7.358196 2.554325 4.507151 5.763673 5.444107 44 H 4.150883 2.310003 6.141864 3.358601 2.072824 45 H 3.490238 3.837741 6.765882 2.723383 2.041691 46 H 4.206341 4.649646 5.473415 2.616815 5.170675 47 H 3.463872 4.388756 6.571206 3.937270 5.953896 48 H 4.608624 3.471172 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165236 11.245989 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932378 0.000000 11 C 2.201814 1.320710 5.656395 11.324930 2.084822 12 C 2.429452 3.599285 3.369588 10.038913 3.468086 13 C 3.296247 4.405667 2.967810 10.007292 4.286083 14 C 4.603637 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921330 3.169733 10.357147 6.773206 16 C 4.700309 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230964 10.370660 6.482976 1.162281 9.083439 20 C 5.612494 7.850210 2.461055 5.390268 6.832287 21 C 6.527306 8.781603 3.730561 4.829838 7.703862 22 C 7.251708 9.502124 4.874919 3.508114 8.319180 23 C 7.175271 9.381414 5.086048 2.591316 8.147595 24 C 6.350483 8.512161 4.248105 3.509706 7.323587 25 C 5.516711 7.707604 2.867416 4.831874 6.624778 26 C 4.029904 4.367321 4.424533 11.343383 4.657590 27 C 4.405100 4.470036 5.182394 11.512812 4.780382 28 C 5.492082 5.049186 6.531705 12.827131 5.631155 29 C 6.183694 5.512567 7.205237 13.915915 6.307435 30 C 5.923179 5.425256 6.685440 13.785931 6.214360 31 C 4.914944 4.873024 5.359981 12.565624 5.439390 32 H 2.099874 2.149909 6.339078 9.630575 1.081780 33 H 3.230547 2.148194 6.152336 12.270759 3.145010 34 H 3.233821 5.008844 1.918664 8.161362 4.367767 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880997 8.917271 3.349076 7.712241 8.181609 37 H 6.897154 9.108572 4.071663 5.633649 8.099602 38 H 8.084148 10.316570 5.833853 3.489413 9.120578 39 H 6.609880 8.654968 4.888187 3.492786 7.460730 40 H 5.103512 7.185865 2.519627 5.646646 6.187521 41 H 4.193186 4.530801 4.925958 10.705731 4.579119 42 H 7.131742 6.238968 8.278719 14.917985 7.133554 43 H 6.719494 6.099577 7.445999 14.697891 6.984755 44 H 3.257115 3.959033 4.083493 10.970523 4.115810 45 H 2.513538 4.184656 2.758888 9.213838 3.743959 46 H 5.629791 6.947296 2.986555 9.629681 6.653491 47 H 6.630695 7.912299 3.468102 10.536597 7.734311 48 H 6.079512 6.931705 4.176626 11.319179 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880321 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663247 4.379510 4.266000 3.667915 4.343605 19 C 10.363280 8.961940 8.923796 8.915193 9.256441 20 C 7.376890 5.359673 5.278811 4.930374 5.474306 21 C 8.370711 6.405215 6.525329 6.142851 6.763749 22 C 9.248875 7.484369 7.591474 7.340464 7.878836 23 C 9.245324 7.672707 7.624171 7.538420 7.927536 24 C 8.354866 6.826158 6.591799 6.594007 6.867151 25 C 7.378069 5.627196 5.336127 5.232288 5.557643 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712762 3.581057 2.532266 3.619931 3.662262 28 C 4.377264 4.721314 3.806759 4.767251 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360861 4.392171 3.848247 4.420256 4.636862 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129561 4.454551 5.212136 6.624354 7.623703 33 H 1.081186 2.857921 3.577797 4.862022 5.900531 34 H 4.372492 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124336 5.740308 5.872065 4.948583 5.669585 37 H 8.617694 6.560478 6.818300 6.309479 7.041301 38 H 10.089330 8.347515 8.554445 8.272134 8.857643 39 H 8.600626 7.281841 6.932487 7.069982 7.209771 40 H 6.823198 5.136259 4.616788 4.606911 4.785976 41 H 3.998282 3.821010 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434207 6.172841 6.060034 43 H 5.011318 5.073070 4.697481 5.095206 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058078 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869352 7.232395 6.549337 10.522916 7.366379 28 C 6.123722 8.524807 7.901937 11.858099 8.746117 29 C 6.573579 8.983549 8.547984 12.907235 9.543142 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526732 6.850622 6.606918 11.485190 7.761880 32 H 6.755062 7.924997 7.037812 8.875324 7.129682 33 H 5.723046 7.621150 7.213002 11.279474 8.074442 34 H 2.433736 4.182066 3.166855 7.099148 3.777694 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672975 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758833 6.901159 42 H 7.638102 10.050520 9.624704 13.925181 10.613747 43 H 6.513482 8.772835 8.661211 13.620059 9.866841 44 H 3.380941 5.136979 5.004844 9.877473 6.125020 45 H 2.551098 3.918045 3.530342 8.123069 4.475484 46 H 2.764025 4.794098 4.184391 8.566093 5.079600 47 H 2.689797 4.480955 4.392636 9.427239 5.577714 48 H 3.434259 5.704087 5.399931 10.234574 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033062 9.074295 9.028004 7.919013 6.708077 27 C 8.699061 9.606955 9.361166 8.138784 7.053643 28 C 10.081865 10.990136 10.720327 9.476308 8.415470 29 C 10.842399 11.850328 11.706959 10.517737 9.375587 30 C 10.324181 11.431935 11.451323 10.356730 9.125757 31 C 8.970231 10.101685 10.182169 9.139727 7.877110 32 H 7.909143 8.356757 8.081540 7.312764 6.805692 33 H 9.096041 10.058648 10.111656 9.203635 8.147066 34 H 5.108785 6.001952 5.846321 4.728035 3.535707 35 H 6.800743 8.070117 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044765 8.667681 7.393283 6.409449 42 H 11.919852 12.916811 12.744677 11.534956 10.414685 43 H 11.054070 12.214037 12.316561 11.267975 10.004391 44 H 7.091749 8.249157 8.559216 7.780415 6.544212 45 H 5.418950 6.518997 6.815081 6.093764 4.902954 46 H 6.434933 7.421305 7.300130 6.144272 4.914788 47 H 6.773297 7.928659 8.083767 7.120461 5.809589 48 H 7.826725 8.928722 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615725 6.440112 7.206128 7.217655 33 H 3.136286 3.644306 4.053004 4.054681 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336887 9.143950 10.513537 11.160259 10.517636 38 H 10.053582 10.631704 12.017011 12.847749 12.383268 39 H 8.141681 8.176626 9.460155 10.594230 10.575121 40 H 5.886795 6.115953 7.455493 8.464832 8.307018 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978565 4.044928 45 H 3.459633 4.486915 5.711446 6.133840 5.429307 46 H 3.321229 3.652123 4.734627 5.440583 5.223457 47 H 4.004872 4.723969 5.637177 5.958869 5.405159 48 H 2.663115 3.187381 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999033 4.948891 0.000000 35 H 2.827373 7.117695 4.776943 3.481403 0.000000 36 H 7.848137 8.728331 8.546204 5.224231 5.204021 37 H 9.140561 8.371139 9.278347 5.638606 6.814367 38 H 11.037105 9.115490 10.903054 7.026460 8.939473 39 H 9.435255 7.361220 9.473850 5.014772 8.079273 40 H 7.117539 6.436918 7.552894 2.747223 5.623715 41 H 3.368710 5.271324 4.201178 3.168952 4.519357 42 H 3.389585 7.988490 4.821700 6.929528 6.058661 43 H 2.135534 8.008322 4.105464 6.553393 4.570351 44 H 2.801737 5.152646 2.686775 3.638923 2.562763 45 H 4.102394 4.592405 3.791099 2.551828 3.022913 46 H 4.247160 7.396639 6.232338 2.647490 3.061983 47 H 4.426496 8.581567 6.823105 3.881605 2.514066 48 H 3.065146 7.872421 5.721178 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807341 10.091251 7.329130 5.426680 42 H 11.086758 12.243457 13.919489 11.570087 9.483832 43 H 9.718841 11.164162 13.134051 11.538740 9.227549 44 H 6.028000 7.105908 9.058784 8.293872 6.098491 45 H 4.823534 5.523754 7.339804 6.663886 4.587504 46 H 5.805577 6.870574 8.446514 6.371678 4.036138 47 H 5.371657 6.958674 8.857630 7.539995 5.153653 48 H 6.700753 8.106610 9.918254 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978337 4.523612 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491014 6.396253 6.058944 4.762471 4.400699 47 H 4.892263 6.873389 5.985405 4.909550 4.820882 48 H 3.550014 5.132248 4.546221 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900763185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2600 479. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000082 -0.000000431 2 9 0.000000229 0.000000522 0.000000355 3 9 0.000000307 0.000000937 0.000000233 4 8 0.000000034 0.000000138 0.000000280 5 7 0.000000263 0.000000209 0.000000508 6 7 -0.000000003 -0.000000246 0.000000335 7 7 0.000000182 0.000000114 0.000000829 8 7 -0.000000125 -0.000000219 -0.000000107 9 7 -0.000000347 -0.000001326 -0.000000600 10 6 0.000000082 0.000000012 0.000000935 11 6 0.000000071 0.000000087 0.000000644 12 6 -0.000000183 0.000000092 0.000000401 13 6 -0.000000006 0.000000102 0.000000027 14 6 -0.000000008 0.000000404 -0.000000089 15 6 0.000000115 0.000000400 -0.000000388 16 6 0.000000035 0.000000050 -0.000000190 17 6 -0.000000099 -0.000000520 -0.000000211 18 6 -0.000000045 -0.000000312 -0.000000564 19 6 -0.000000462 -0.000001056 -0.000000646 20 6 -0.000000183 -0.000000623 -0.000000382 21 6 -0.000000232 -0.000000860 -0.000000340 22 6 -0.000000331 -0.000001028 -0.000000439 23 6 -0.000000251 -0.000000971 -0.000000620 24 6 -0.000000157 -0.000000743 -0.000000390 25 6 -0.000000220 -0.000000504 -0.000000431 26 6 0.000000037 0.000000547 0.000000226 27 6 0.000000154 0.000000665 0.000000168 28 6 0.000000284 0.000000849 0.000000342 29 6 0.000000227 0.000001004 0.000000344 30 6 0.000000274 0.000000908 0.000000328 31 6 0.000000278 0.000000600 0.000000449 32 1 0.000000075 -0.000000207 0.000000784 33 1 0.000000209 0.000000313 0.000000785 34 1 0.000000030 0.000000090 -0.000000276 35 1 0.000000041 0.000000266 -0.000000038 36 1 -0.000000225 -0.000000549 -0.000000415 37 1 -0.000000279 -0.000000909 -0.000000387 38 1 -0.000000365 -0.000001216 -0.000000515 39 1 -0.000000245 -0.000000634 -0.000000540 40 1 -0.000000136 -0.000000318 -0.000000400 41 1 0.000000155 0.000000509 0.000000061 42 1 0.000000335 0.000001191 0.000000418 43 1 0.000000310 0.000000984 0.000000461 44 1 0.000000074 0.000000150 0.000000423 45 1 0.000000053 -0.000000164 0.000000211 46 1 0.000000004 0.000000330 -0.000000413 47 1 0.000000023 0.000000412 -0.000000473 48 1 0.000000102 0.000000602 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000462 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 0.000000047 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= -2.23D-11 DEPred=-9.94D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.26246301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 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0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.537627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691585 2 9 0 -2.003625 10.810993 2.800691 3 9 0 2.378681 9.373284 -0.043543 4 8 0 1.081968 8.428588 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112954 10.926790 5.956973 7 7 0 2.706334 12.604624 4.562062 8 7 0 -0.487936 7.381314 6.489933 9 7 0 3.762717 4.214042 11.975190 10 6 0 3.041600 11.794651 5.598160 11 6 0 1.484725 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339805 4.376192 15 6 0 -1.360908 7.115042 3.454437 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033493 7.768710 19 6 0 2.979417 4.694994 11.263835 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364926 10.059889 22 6 0 0.815815 5.791405 10.910032 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268819 5.362947 9.014391 25 6 0 1.328928 5.935804 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325413 10.512474 0.051784 30 6 0 -0.793239 10.871531 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993761 11.848193 6.108817 33 1 0 0.841435 12.588992 3.495926 34 1 0 0.910509 7.991736 5.326742 35 1 0 -2.211840 8.971961 4.139196 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028041 6.773282 10.479552 38 1 0 0.624563 5.739816 11.976435 39 1 0 3.197529 4.971919 8.612788 40 1 0 1.520105 5.989999 7.106793 41 1 0 1.956575 8.684919 2.416843 42 1 0 0.447552 10.832055 -0.976957 43 1 0 -1.582528 11.482811 0.372540 44 1 0 -0.939801 11.085920 4.832631 45 1 0 -0.256295 10.108687 6.144613 46 1 0 -0.477087 6.499359 3.636592 47 1 0 -2.252746 6.509397 3.634596 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437632 3.888978 5.596781 2.839469 0.000000 6 N 5.918187 5.188618 6.204046 3.084473 1.348401 7 N 7.623485 5.338844 5.635646 4.481768 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686287 13.152310 9.015061 10.156667 10 C 7.200608 5.852155 6.175054 4.054932 2.080287 11 C 6.592680 4.030836 5.232569 3.793913 1.345090 12 C 4.083425 3.011652 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953835 5.048275 16 C 1.735385 4.222686 7.158880 2.932895 4.257997 17 C 1.713459 6.328851 9.522845 4.978926 5.913619 18 C 2.540977 6.344314 8.776016 4.075629 5.330351 19 C 8.184338 11.569830 12.251697 7.980688 9.156941 20 C 3.980199 7.628678 9.475722 4.753258 6.040096 21 C 4.696307 8.719653 10.832609 6.077258 7.038135 22 C 6.070202 9.945196 11.629841 6.963834 7.947088 23 C 6.760150 10.211669 11.211529 6.766888 7.989236 24 C 6.292576 9.302959 9.906616 5.608477 7.124729 25 C 4.977727 7.983197 8.967957 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645978 3.656090 28 C 7.587221 4.076508 1.342097 4.031136 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149045 30 C 6.917966 2.342494 3.607040 4.794257 4.712976 31 C 5.597732 1.353304 4.065544 3.683143 3.682949 32 H 7.984184 6.927346 6.825335 4.780877 3.122297 33 H 6.780884 3.426222 5.023121 4.279758 2.135418 34 H 4.107567 4.777166 5.736215 0.976541 3.221731 35 H 2.841471 2.284073 6.223283 3.354712 4.114178 36 H 2.448494 7.238958 10.602545 6.042804 6.837493 37 H 4.420316 8.730394 11.362275 6.580471 7.292246 38 H 6.767612 10.808260 12.679072 7.986233 8.798267 39 H 7.118224 9.743062 9.745491 5.795161 7.449778 40 H 4.921008 7.362144 7.956825 3.617938 5.598893 41 H 6.556372 4.511176 2.589501 2.246679 3.767641 42 H 8.865998 4.503258 2.593942 5.987685 6.118057 43 H 7.358194 2.554325 4.507151 5.763673 5.444106 44 H 4.150890 2.309997 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765884 2.723381 2.041690 46 H 4.206334 4.649649 5.473413 2.616819 5.170677 47 H 3.463863 4.388757 6.571200 3.937272 5.953895 48 H 4.608619 3.471175 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165240 11.245989 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932379 0.000000 11 C 2.201813 1.320710 5.656392 11.324932 2.084822 12 C 2.429451 3.599285 3.369590 10.038920 3.468086 13 C 3.296251 4.405667 2.967811 10.007298 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169735 10.357150 6.773210 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012184 8.027279 2.305312 7.756420 7.328325 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230968 10.370660 6.482977 1.162281 9.083440 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527327 8.781625 3.730564 4.829838 7.703882 22 C 7.251727 9.502143 4.874921 3.508114 8.319199 23 C 7.175275 9.381414 5.086049 2.591316 8.147596 24 C 6.350468 8.512140 4.248105 3.509707 7.323568 25 C 5.516694 7.707582 2.867415 4.831875 6.624756 26 C 4.029912 4.367323 4.424534 11.343389 4.657599 27 C 4.405114 4.470040 5.182394 11.512820 4.780397 28 C 5.492097 5.049193 6.531706 12.827140 5.631173 29 C 6.183706 5.512574 7.205238 13.915922 6.307450 30 C 5.923186 5.425261 6.685441 13.785936 6.214370 31 C 4.914948 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630574 1.081780 33 H 3.230546 2.148194 6.152334 12.270761 3.145011 34 H 3.233823 5.008838 1.918665 8.161368 4.367767 35 H 5.082275 6.128906 3.320838 10.942390 6.139609 36 H 6.881000 8.917279 3.349076 7.712242 8.181612 37 H 6.897188 9.108610 4.071668 5.633649 8.099637 38 H 8.084177 10.316602 5.833856 3.489412 9.120608 39 H 6.609852 8.654931 4.888185 3.492787 7.460695 40 H 5.103475 7.185823 2.519624 5.646646 6.187480 41 H 4.193205 4.530805 4.925960 10.705740 4.579137 42 H 7.131755 6.238977 8.278720 14.917993 7.133571 43 H 6.719498 6.099582 7.445999 14.697895 6.984763 44 H 3.257113 3.959036 4.083496 10.970530 4.115810 45 H 2.513532 4.184655 2.758888 9.213844 3.743955 46 H 5.629799 6.947296 2.986556 9.629684 6.653498 47 H 6.630697 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319182 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479292 17 C 7.204862 4.782270 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363282 8.961947 8.923801 8.915196 9.256444 20 C 7.376893 5.359679 5.278815 4.930376 5.474306 21 C 8.370734 6.405235 6.525340 6.142855 6.763746 22 C 9.248895 7.484386 7.591485 7.340467 7.878835 23 C 9.245326 7.672714 7.624175 7.538422 7.927538 24 C 8.354850 6.826153 6.591797 6.594008 6.867157 25 C 7.378051 5.627188 5.336123 5.232288 5.557649 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392169 3.848246 4.420255 4.636861 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617733 6.560508 6.818317 6.309484 7.041295 38 H 10.089362 8.347540 8.554459 8.272138 8.857640 39 H 8.600595 7.281827 6.932479 7.069982 7.209779 40 H 6.823160 5.136237 4.616775 4.606909 4.785986 41 H 3.998277 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073067 4.697480 5.095205 5.350198 44 H 2.725014 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288326 6.759537 27 C 4.869350 7.232395 6.549339 10.522923 7.366383 28 C 6.123720 8.524807 7.901938 11.858106 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212473 7.959489 12.726235 9.090408 31 C 4.526732 6.850622 6.606919 11.485194 7.761883 32 H 6.755059 7.924997 7.037810 8.875323 7.129681 33 H 5.723046 7.621162 7.213007 11.279477 8.074446 34 H 2.433735 4.182069 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758841 6.901164 42 H 7.638101 10.050519 9.624705 13.925188 10.613750 43 H 6.513481 8.772835 8.661211 13.620063 9.866843 44 H 3.380943 5.136987 5.004850 9.877479 6.125026 45 H 2.551098 3.918054 3.530348 8.123075 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028008 7.919011 6.708073 27 C 8.699072 9.606966 9.361173 8.138783 7.053640 28 C 10.081876 10.990147 10.720333 9.476308 8.415467 29 C 10.842409 11.850339 11.706965 10.517736 9.375585 30 C 10.324191 11.431944 11.451327 10.356728 9.125754 31 C 8.970240 10.101694 10.182172 9.139724 7.877106 32 H 7.909162 8.356774 8.081539 7.312742 6.805668 33 H 9.096065 10.058669 10.111658 9.203619 8.147049 34 H 5.108797 6.001963 5.846326 4.728033 3.535702 35 H 6.800747 8.070120 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044778 8.667689 7.393283 6.409447 42 H 11.919862 12.916822 12.744683 11.534955 10.414683 43 H 11.054079 12.214045 12.316564 11.267972 10.004387 44 H 7.091768 8.249175 8.559222 7.780410 6.544206 45 H 5.418971 6.519015 6.815087 6.093757 4.902944 46 H 6.434928 7.421302 7.300131 6.144278 4.914795 47 H 6.773290 7.928654 8.083770 7.120471 5.809599 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629549 5.615746 6.440135 7.206148 7.217668 33 H 3.136272 3.644287 4.052985 4.054666 3.593209 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308513 9.595731 10.023719 9.207848 37 H 8.336903 9.143967 10.513553 11.160275 10.517651 38 H 10.053596 10.631719 12.017026 12.847764 12.383281 39 H 8.141673 8.176619 9.460150 10.594224 10.575114 40 H 5.886783 6.115941 7.455482 8.464822 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044925 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405156 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999035 4.948880 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848138 8.728331 8.546218 5.224233 5.204019 37 H 9.140576 8.371173 9.278386 5.638622 6.814373 38 H 11.037117 9.115519 10.903086 7.026473 8.939477 39 H 9.435247 7.361181 9.473820 5.014764 8.079272 40 H 7.117527 6.436875 7.552858 2.747206 5.623712 41 H 3.368710 5.271348 4.201160 3.168954 4.519356 42 H 3.389585 7.988513 4.821685 6.929528 6.058659 43 H 2.135534 8.008333 4.105457 6.553392 4.570351 44 H 2.801734 5.152645 2.686784 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022912 46 H 4.247163 7.396648 6.232329 2.647493 3.061983 47 H 4.426495 8.581572 6.823098 3.881607 2.514064 48 H 3.065147 7.872429 5.721167 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807359 10.091268 7.329125 5.426668 42 H 11.086757 12.243472 13.919504 11.570081 9.483823 43 H 9.718840 11.164176 13.134063 11.538733 9.227539 44 H 6.028008 7.105938 9.058808 8.293859 6.098472 45 H 4.823543 5.523786 7.339829 6.663871 4.587480 46 H 5.805570 6.870567 8.446509 6.371687 4.036151 47 H 5.371649 6.958661 8.857621 7.540009 5.153672 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762474 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820880 48 H 3.550008 5.132244 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898457369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000018 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3613 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3142 761. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 -0.000000217 -0.000000069 2 9 0.000000107 0.000000577 0.000000301 3 9 0.000000209 0.000000997 0.000000284 4 8 0.000000091 0.000000231 -0.000000276 5 7 -0.000000094 -0.000000050 0.000000462 6 7 0.000000075 -0.000000094 0.000000747 7 7 0.000000031 0.000000058 0.000000898 8 7 0.000000125 -0.000000193 -0.000000313 9 7 -0.000000400 -0.000001279 -0.000000640 10 6 0.000000116 -0.000000104 0.000000505 11 6 0.000000291 0.000000319 0.000000811 12 6 0.000000221 0.000000061 0.000000264 13 6 0.000000145 0.000000356 0.000000191 14 6 0.000000119 0.000000092 -0.000000167 15 6 0.000000007 0.000000412 -0.000000293 16 6 -0.000000300 -0.000000009 -0.000000262 17 6 -0.000000156 -0.000000336 -0.000000472 18 6 -0.000000334 -0.000000454 -0.000000051 19 6 -0.000000419 -0.000001104 -0.000000675 20 6 -0.000000190 -0.000000558 -0.000000432 21 6 -0.000000260 -0.000000829 -0.000000452 22 6 -0.000000226 -0.000001034 -0.000000541 23 6 -0.000000300 -0.000000959 -0.000000420 24 6 -0.000000299 -0.000000693 -0.000000483 25 6 -0.000000152 -0.000000551 -0.000000407 26 6 0.000000230 0.000000466 0.000000214 27 6 0.000000237 0.000000582 0.000000152 28 6 0.000000208 0.000000892 0.000000167 29 6 0.000000348 0.000000981 0.000000421 30 6 0.000000295 0.000000869 0.000000386 31 6 0.000000103 0.000000716 0.000000137 32 1 0.000000026 -0.000000222 0.000000774 33 1 0.000000173 0.000000363 0.000000784 34 1 -0.000000062 -0.000000091 0.000000159 35 1 0.000000079 0.000000344 -0.000000019 36 1 -0.000000150 -0.000000573 -0.000000444 37 1 -0.000000258 -0.000000874 -0.000000381 38 1 -0.000000358 -0.000001192 -0.000000512 39 1 -0.000000234 -0.000000664 -0.000000526 40 1 -0.000000131 -0.000000353 -0.000000449 41 1 0.000000135 0.000000523 0.000000148 42 1 0.000000349 0.000001177 0.000000459 43 1 0.000000297 0.000000981 0.000000466 44 1 0.000000095 0.000000148 0.000000419 45 1 -0.000000019 -0.000000098 0.000000328 46 1 0.000000066 0.000000372 -0.000000403 47 1 0.000000037 0.000000394 -0.000000495 48 1 0.000000117 0.000000621 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000051 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= 8.19D-12 DEPred=-7.54D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.84471527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 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-0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65787 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03481 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01421 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 -0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 -0.00000 0.00000 -0.00000 -0.00000 1.34190 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87532 -0.00000 0.00000 -0.00002 -0.00002 2.87530 D74 -0.26787 -0.00000 0.00000 -0.00002 -0.00002 -0.26789 D75 -0.28250 -0.00000 0.00000 -0.00002 -0.00002 -0.28252 D76 2.85750 -0.00000 0.00000 -0.00002 -0.00002 2.85748 D77 3.12958 0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.375870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974933 6.691586 2 9 0 -2.003628 10.810985 2.800686 3 9 0 2.378695 9.373297 -0.043532 4 8 0 1.081967 8.428585 4.470359 5 7 0 1.113420 11.198614 5.093704 6 7 0 2.112955 10.926785 5.956966 7 7 0 2.706317 12.604635 4.562066 8 7 0 -0.487939 7.381308 6.489930 9 7 0 3.762718 4.214041 11.975184 10 6 0 3.041596 11.794652 5.598152 11 6 0 1.484707 12.195795 4.270876 12 6 0 -0.111032 10.433426 5.112744 13 6 0 -0.055894 9.193764 4.179900 14 6 0 -1.351453 8.339800 4.376190 15 6 0 -1.360904 7.115037 3.454434 16 6 0 -1.473504 7.892410 5.806008 17 6 0 -2.183346 7.278050 8.048581 18 6 0 -0.863626 7.033492 7.768709 19 6 0 2.979417 4.694993 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114467 6.364953 10.059891 22 6 0 0.815829 5.791433 10.910033 23 6 0 2.015229 5.285473 10.389867 24 6 0 2.268805 5.362918 9.014383 25 6 0 1.328914 5.935776 8.172654 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180772 9.295845 1.972502 28 6 0 1.292596 9.728453 0.660369 29 6 0 0.325423 10.512479 0.051789 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993761 11.848191 6.108802 33 1 0 0.841409 12.589009 3.495948 34 1 0 0.910507 7.991732 5.326743 35 1 0 -2.211840 8.971955 4.139192 36 1 0 -2.733396 7.070418 8.955204 37 1 0 -1.028015 6.773334 10.479557 38 1 0 0.624588 5.739866 11.976439 39 1 0 3.197504 4.971868 8.612777 40 1 0 1.520080 5.989949 7.106782 41 1 0 1.956582 8.684926 2.416852 42 1 0 0.447565 10.832063 -0.976951 43 1 0 -1.582524 11.482808 0.372538 44 1 0 -0.939807 11.085913 4.832634 45 1 0 -0.256299 10.108681 6.144616 46 1 0 -0.477080 6.499358 3.636589 47 1 0 -2.252739 6.509389 3.634591 48 1 0 -1.361425 7.422661 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790532 0.000000 5 N 5.437625 3.888981 5.596775 2.839473 0.000000 6 N 5.918186 5.188620 6.204025 3.084468 1.348401 7 N 7.623478 5.338841 5.635638 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368710 9 N 9.343694 12.686285 13.152300 9.015055 10.156664 10 C 7.200605 5.852153 6.175030 4.054931 2.080286 11 C 6.592670 4.030835 5.232573 3.793924 1.345090 12 C 4.083418 3.011657 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713131 3.807954 5.596437 2.953833 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522845 4.978924 5.913611 18 C 2.540977 6.344313 8.776015 4.075626 5.330347 19 C 8.184336 11.569828 12.251688 7.980683 9.156938 20 C 3.980199 7.628677 9.475719 4.753254 6.040092 21 C 4.696307 8.719644 10.832597 6.077245 7.038111 22 C 6.070203 9.945188 11.629828 6.963822 7.947066 23 C 6.760149 10.211668 11.211522 6.766883 7.989233 24 C 6.292574 9.302965 9.906616 5.608481 7.124745 25 C 4.977725 7.983204 8.967960 4.470131 6.101135 26 C 5.258972 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645976 3.656086 28 C 7.587224 4.076509 1.342097 4.031134 4.674178 29 C 7.832240 3.615248 2.350053 4.943554 5.149041 30 C 6.917968 2.342494 3.607040 4.794257 4.712974 31 C 5.597732 1.353304 4.065544 3.683144 3.682950 32 H 7.984184 6.927344 6.825302 4.780873 3.122297 33 H 6.780870 3.426221 5.023143 4.279775 2.135418 34 H 4.107566 4.777168 5.736214 0.976541 3.221735 35 H 2.841473 2.284072 6.223285 3.354712 4.114178 36 H 2.448495 7.238957 10.602546 6.042802 6.837484 37 H 4.420317 8.730379 11.362257 6.580452 7.292206 38 H 6.767613 10.808248 12.679055 7.986216 8.798235 39 H 7.118221 9.743073 9.745497 5.795172 7.449809 40 H 4.921005 7.362158 7.956837 3.617958 5.598933 41 H 6.556373 4.511176 2.589502 2.246676 3.767637 42 H 8.866001 4.503258 2.593942 5.987684 6.118053 43 H 7.358196 2.554325 4.507150 5.763673 5.444106 44 H 4.150879 2.310004 6.141865 3.358602 2.072824 45 H 3.490237 3.837741 6.765882 2.723383 2.041691 46 H 4.206342 4.649647 5.473415 2.616814 5.170675 47 H 3.463874 4.388757 6.571206 3.937270 5.953896 48 H 4.608625 3.471173 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165239 11.245993 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932382 0.000000 11 C 2.201814 1.320710 5.656396 11.324933 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296246 4.405667 2.967810 10.007292 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921330 3.169732 10.357145 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224957 7.352869 1.377459 6.859067 6.529220 19 C 8.230966 10.370664 6.482976 1.162281 9.083444 20 C 5.612496 7.850212 2.461055 5.390268 6.832289 21 C 6.527305 8.781602 3.730560 4.829838 7.703861 22 C 7.251707 9.502123 4.874918 3.508114 8.319180 23 C 7.175274 9.381417 5.086047 2.591316 8.147599 24 C 6.350489 8.512168 4.248105 3.509706 7.323595 25 C 5.516717 7.707611 2.867417 4.831874 6.624785 26 C 4.029903 4.367321 4.424533 11.343383 4.657589 27 C 4.405098 4.470036 5.182394 11.512812 4.780381 28 C 5.492080 5.049186 6.531705 12.827131 5.631153 29 C 6.183692 5.512565 7.205238 13.915914 6.307432 30 C 5.923178 5.425254 6.685441 13.785931 6.214358 31 C 4.914943 4.873022 5.359981 12.565624 5.439389 32 H 2.099874 2.149909 6.339080 9.630580 1.081780 33 H 3.230547 2.148194 6.152337 12.270762 3.145010 34 H 3.233822 5.008846 1.918664 8.161362 4.367769 35 H 5.082275 6.128904 3.320838 10.942388 6.139607 36 H 6.880997 8.917269 3.349076 7.712241 8.181609 37 H 6.897150 9.108568 4.071663 5.633649 8.099598 38 H 8.084146 10.316568 5.833852 3.489413 9.120576 39 H 6.609888 8.654978 4.888187 3.492785 7.460741 40 H 5.103521 7.185875 2.519628 5.646646 6.187532 41 H 4.193185 4.530802 4.925958 10.705731 4.579118 42 H 7.131740 6.238966 8.278719 14.917985 7.133552 43 H 6.719492 6.099574 7.445999 14.697891 6.984753 44 H 3.257115 3.959033 4.083493 10.970523 4.115810 45 H 2.513538 4.184656 2.758888 9.213838 3.743960 46 H 5.629791 6.947296 2.986554 9.629679 6.653491 47 H 6.630695 7.912299 3.468101 10.536596 7.734311 48 H 6.079511 6.931705 4.176625 11.319177 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204851 4.782262 4.812765 3.912265 4.670030 18 C 6.663248 4.379509 4.266000 3.667915 4.343605 19 C 10.363282 8.961940 8.923796 8.915193 9.256440 20 C 7.376891 5.359672 5.278811 4.930374 5.474305 21 C 8.370709 6.405213 6.525327 6.142851 6.763749 22 C 9.248874 7.484367 7.591473 7.340463 7.878836 23 C 9.245326 7.672707 7.624170 7.538420 7.927534 24 C 8.354871 6.826161 6.591800 6.594007 6.867149 25 C 7.378075 5.627198 5.336128 5.232288 5.557641 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619931 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655942 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360859 4.392171 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212136 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862021 5.900532 34 H 4.372494 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872065 4.948583 5.669585 37 H 8.617690 6.560474 6.818297 6.309478 7.041301 38 H 10.089327 8.347512 8.554443 8.272133 8.857643 39 H 8.600634 7.281845 6.932489 7.069982 7.209768 40 H 6.823206 5.136264 4.616791 4.606912 4.785973 41 H 3.998283 3.821010 2.723474 3.860209 3.814032 42 H 5.520427 6.128240 5.434207 6.172841 6.060034 43 H 5.011317 5.073070 4.697481 5.095206 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288320 6.759534 27 C 4.869352 7.232395 6.549337 10.522916 7.366379 28 C 6.123722 8.524807 7.901937 11.858098 8.746117 29 C 6.573579 8.983548 8.547984 12.907235 9.543142 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526732 6.850621 6.606918 11.485190 7.761880 32 H 6.755063 7.924998 7.037814 8.875329 7.129685 33 H 5.723045 7.621148 7.213002 11.279476 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777694 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758832 6.901159 42 H 7.638102 10.050520 9.624704 13.925181 10.613747 43 H 6.513482 8.772834 8.661211 13.620059 9.866841 44 H 3.380939 5.136976 5.004843 9.877473 6.125019 45 H 2.551098 3.918044 3.530341 8.123069 4.475484 46 H 2.764025 4.794099 4.184391 8.566091 5.079599 47 H 2.689797 4.480956 4.392636 9.427237 5.577713 48 H 3.434259 5.704087 5.399931 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033061 9.074294 9.028004 7.919014 6.708078 27 C 8.699060 9.606954 9.361166 8.138785 7.053645 28 C 10.081864 10.990135 10.720326 9.476309 8.415471 29 C 10.842397 11.850327 11.706959 10.517738 9.375588 30 C 10.324180 11.431934 11.451323 10.356731 9.125758 31 C 8.970230 10.101684 10.182169 9.139728 7.877111 32 H 7.909143 8.356758 8.081545 7.312773 6.805700 33 H 9.096039 10.058646 10.111657 9.203640 8.147071 34 H 5.108784 6.001951 5.846321 4.728036 3.535708 35 H 6.800743 8.070117 8.398166 7.541141 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251519 9.044764 8.667681 7.393284 6.409451 42 H 11.919851 12.916810 12.744677 11.534957 10.414686 43 H 11.054069 12.214036 12.316561 11.267976 10.004392 44 H 7.091746 8.249155 8.559215 7.780416 6.544214 45 H 5.418948 6.518995 6.815081 6.093766 4.902956 46 H 6.434933 7.421304 7.300128 6.144269 4.914786 47 H 6.773297 7.928659 8.083766 7.120458 5.809586 48 H 7.826725 8.928721 8.928242 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629537 5.615724 6.440109 7.206125 7.217652 33 H 3.136286 3.644308 4.053006 4.054682 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995556 5.051513 4.098466 36 H 7.294989 8.308512 9.595731 10.023720 9.207848 37 H 8.336885 9.143948 10.513535 11.160257 10.517634 38 H 10.053580 10.631702 12.017009 12.847748 12.383266 39 H 8.141683 8.176628 9.460157 10.594231 10.575122 40 H 5.886798 6.115956 7.455495 8.464834 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652123 4.734627 5.440583 5.223457 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187380 3.925212 4.234872 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999035 4.948893 0.000000 35 H 2.827373 7.117695 4.776942 3.481403 0.000000 36 H 7.848137 8.728331 8.546202 5.224230 5.204021 37 H 9.140559 8.371136 9.278342 5.638604 6.814367 38 H 11.037103 9.115488 10.903050 7.026458 8.939472 39 H 9.435257 7.361232 9.473857 5.014774 8.079274 40 H 7.117541 6.436929 7.552901 2.747227 5.623715 41 H 3.368710 5.271322 4.201181 3.168952 4.519357 42 H 3.389584 7.988487 4.821701 6.929528 6.058660 43 H 2.135534 8.008320 4.105462 6.553393 4.570351 44 H 2.801737 5.152646 2.686775 3.638923 2.562762 45 H 4.102395 4.592406 3.791099 2.551828 3.022914 46 H 4.247161 7.396639 6.232339 2.647489 3.061983 47 H 4.426497 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872420 5.721179 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807339 10.091249 7.329133 5.426683 42 H 11.086758 12.243455 13.919488 11.570088 9.483834 43 H 9.718840 11.164160 13.134049 11.538741 9.227551 44 H 6.027997 7.105903 9.058780 8.293875 6.098495 45 H 4.823532 5.523749 7.339800 6.663890 4.587509 46 H 5.805578 6.870575 8.446514 6.371675 4.036135 47 H 5.371658 6.958676 8.857630 7.539991 5.153649 48 H 6.700754 8.106611 9.918254 8.081823 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491014 6.396253 6.058945 4.762471 4.400699 47 H 4.892263 6.873389 5.985405 4.909549 4.820882 48 H 3.550014 5.132248 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900806750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2371 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000065 -0.000000458 2 9 0.000000257 0.000000513 0.000000339 3 9 0.000000329 0.000000932 0.000000212 4 8 0.000000029 0.000000131 0.000000293 5 7 0.000000284 0.000000188 0.000000539 6 7 0.000000003 -0.000000202 0.000000308 7 7 0.000000240 0.000000138 0.000000840 8 7 -0.000000212 -0.000000170 -0.000000171 9 7 -0.000000378 -0.000001307 -0.000000628 10 6 0.000000048 -0.000000034 0.000000951 11 6 0.000000024 0.000000065 0.000000647 12 6 -0.000000179 0.000000086 0.000000409 13 6 -0.000000025 0.000000118 -0.000000003 14 6 -0.000000023 0.000000412 -0.000000069 15 6 0.000000119 0.000000396 -0.000000385 16 6 0.000000138 -0.000000006 -0.000000124 17 6 -0.000000141 -0.000000512 -0.000000204 18 6 0.000000037 -0.000000315 -0.000000632 19 6 -0.000000372 -0.000001111 -0.000000562 20 6 -0.000000180 -0.000000628 -0.000000355 21 6 -0.000000257 -0.000000852 -0.000000339 22 6 -0.000000374 -0.000001007 -0.000000435 23 6 -0.000000250 -0.000000972 -0.000000622 24 6 -0.000000163 -0.000000731 -0.000000444 25 6 -0.000000204 -0.000000505 -0.000000465 26 6 0.000000044 0.000000555 0.000000195 27 6 0.000000118 0.000000672 0.000000201 28 6 0.000000294 0.000000824 0.000000384 29 6 0.000000226 0.000001018 0.000000313 30 6 0.000000244 0.000000913 0.000000357 31 6 0.000000288 0.000000578 0.000000492 32 1 0.000000077 -0.000000201 0.000000781 33 1 0.000000199 0.000000324 0.000000763 34 1 0.000000038 0.000000091 -0.000000275 35 1 0.000000050 0.000000259 -0.000000040 36 1 -0.000000243 -0.000000559 -0.000000372 37 1 -0.000000280 -0.000000911 -0.000000391 38 1 -0.000000369 -0.000001220 -0.000000498 39 1 -0.000000239 -0.000000634 -0.000000542 40 1 -0.000000144 -0.000000315 -0.000000385 41 1 0.000000149 0.000000517 0.000000051 42 1 0.000000338 0.000001195 0.000000401 43 1 0.000000305 0.000000989 0.000000456 44 1 0.000000076 0.000000152 0.000000421 45 1 0.000000061 -0.000000152 0.000000196 46 1 -0.000000009 0.000000336 -0.000000418 47 1 0.000000027 0.000000412 -0.000000477 48 1 0.000000103 0.000000597 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000463 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 0.000000053 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= -9.55D-12 DEPred=-9.38D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.94366792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 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D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000017 0.000004 NO Predicted change in Energy=-9.415891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003625 10.810993 2.800691 3 9 0 2.378681 9.373284 -0.043543 4 8 0 1.081968 8.428589 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112954 10.926791 5.956974 7 7 0 2.706333 12.604624 4.562063 8 7 0 -0.487936 7.381314 6.489933 9 7 0 3.762716 4.214041 11.975190 10 6 0 3.041600 11.794652 5.598161 11 6 0 1.484724 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339805 4.376192 15 6 0 -1.360908 7.115041 3.454437 16 6 0 -1.473501 7.892415 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979417 4.694993 11.263835 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114480 6.364927 10.059890 22 6 0 0.815815 5.791406 10.910032 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268819 5.362946 9.014391 25 6 0 1.328928 5.935803 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325413 10.512474 0.051784 30 6 0 -0.793239 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993760 11.848194 6.108819 33 1 0 0.841435 12.588991 3.495925 34 1 0 0.910509 7.991736 5.326741 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028040 6.773284 10.479552 38 1 0 0.624564 5.739818 11.976435 39 1 0 3.197528 4.971917 8.612788 40 1 0 1.520105 5.989997 7.106793 41 1 0 1.956575 8.684919 2.416843 42 1 0 0.447551 10.832056 -0.976957 43 1 0 -1.582528 11.482811 0.372540 44 1 0 -0.939801 11.085920 4.832631 45 1 0 -0.256295 10.108686 6.144612 46 1 0 -0.477087 6.499358 3.636593 47 1 0 -2.252746 6.509397 3.634595 48 1 0 -1.361429 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790533 0.000000 5 N 5.437631 3.888978 5.596781 2.839469 0.000000 6 N 5.918186 5.188617 6.204047 3.084473 1.348401 7 N 7.623484 5.338843 5.635647 4.481768 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686287 13.152310 9.015061 10.156667 10 C 7.200607 5.852155 6.175055 4.054933 2.080287 11 C 6.592679 4.030836 5.232568 3.793912 1.345090 12 C 4.083424 3.011651 5.823214 2.419771 1.444008 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328851 9.522845 4.978926 5.913618 18 C 2.540977 6.344313 8.776016 4.075629 5.330351 19 C 8.184338 11.569830 12.251697 7.980688 9.156941 20 C 3.980199 7.628677 9.475723 4.753258 6.040096 21 C 4.696307 8.719652 10.832609 6.077258 7.038134 22 C 6.070203 9.945195 11.629841 6.963834 7.947087 23 C 6.760150 10.211669 11.211530 6.766888 7.989236 24 C 6.292576 9.302960 9.906616 5.608477 7.124730 25 C 4.977727 7.983198 8.967958 4.470126 6.101117 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645978 3.656090 28 C 7.587221 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943555 5.149045 30 C 6.917966 2.342494 3.607040 4.794257 4.712976 31 C 5.597732 1.353304 4.065544 3.683143 3.682949 32 H 7.984183 6.927346 6.825336 4.780877 3.122297 33 H 6.780883 3.426222 5.023120 4.279757 2.135418 34 H 4.107567 4.777166 5.736215 0.976541 3.221731 35 H 2.841471 2.284073 6.223283 3.354712 4.114179 36 H 2.448494 7.238958 10.602545 6.042804 6.837493 37 H 4.420316 8.730394 11.362274 6.580470 7.292245 38 H 6.767612 10.808259 12.679072 7.986232 8.798266 39 H 7.118223 9.743063 9.745491 5.795162 7.449780 40 H 4.921008 7.362145 7.956826 3.617939 5.598894 41 H 6.556372 4.511176 2.589501 2.246679 3.767642 42 H 8.865998 4.503258 2.593942 5.987685 6.118057 43 H 7.358194 2.554325 4.507151 5.763673 5.444106 44 H 4.150889 2.309997 6.141866 3.358601 2.072825 45 H 3.490244 3.837735 6.765884 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616820 5.170677 47 H 3.463863 4.388757 6.571200 3.937273 5.953895 48 H 4.608619 3.471176 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165241 11.245989 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932380 0.000000 11 C 2.201813 1.320710 5.656392 11.324932 2.084822 12 C 2.429451 3.599286 3.369590 10.038920 3.468086 13 C 3.296251 4.405667 2.967811 10.007298 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012183 8.027278 2.305312 7.756420 7.328325 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230968 10.370660 6.482977 1.162281 9.083441 20 C 5.612497 7.850211 2.461056 5.390268 6.832287 21 C 6.527326 8.781624 3.730564 4.829838 7.703881 22 C 7.251726 9.502143 4.874921 3.508114 8.319198 23 C 7.175276 9.381414 5.086049 2.591316 8.147596 24 C 6.350470 8.512141 4.248105 3.509707 7.323569 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029913 4.367324 4.424534 11.343389 4.657600 27 C 4.405115 4.470040 5.182394 11.512820 4.780398 28 C 5.492098 5.049194 6.531706 12.827140 5.631174 29 C 6.183706 5.512575 7.205238 13.915922 6.307451 30 C 5.923186 5.425261 6.685441 13.785936 6.214370 31 C 4.914948 4.873027 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630575 1.081780 33 H 3.230546 2.148194 6.152334 12.270762 3.145011 34 H 3.233823 5.008838 1.918665 8.161368 4.367767 35 H 5.082275 6.128906 3.320838 10.942390 6.139609 36 H 6.880999 8.917278 3.349076 7.712242 8.181611 37 H 6.897186 9.108609 4.071668 5.633649 8.099635 38 H 8.084176 10.316601 5.833856 3.489412 9.120607 39 H 6.609854 8.654933 4.888185 3.492787 7.460698 40 H 5.103478 7.185825 2.519624 5.646646 6.187482 41 H 4.193206 4.530805 4.925960 10.705741 4.579138 42 H 7.131756 6.238977 8.278720 14.917994 7.133572 43 H 6.719498 6.099582 7.445999 14.697896 6.984763 44 H 3.257113 3.959036 4.083496 10.970530 4.115810 45 H 2.513532 4.184655 2.758888 9.213844 3.743955 46 H 5.629799 6.947297 2.986556 9.629683 6.653498 47 H 6.630697 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479292 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363282 8.961947 8.923801 8.915196 9.256444 20 C 7.376893 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405234 6.525340 6.142855 6.763746 22 C 9.248895 7.484386 7.591484 7.340467 7.878834 23 C 9.245326 7.672714 7.624175 7.538422 7.927537 24 C 8.354851 6.826154 6.591797 6.594008 6.867157 25 C 7.378052 5.627188 5.336123 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392169 3.848246 4.420255 4.636861 31 C 3.670337 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872068 4.948581 5.669579 37 H 8.617732 6.560507 6.818317 6.309484 7.041296 38 H 10.089361 8.347539 8.554459 8.272138 8.857640 39 H 8.600596 7.281828 6.932480 7.069982 7.209778 40 H 6.823161 5.136238 4.616776 4.606910 4.785985 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073067 4.697480 5.095205 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288326 6.759537 27 C 4.869350 7.232395 6.549339 10.522924 7.366383 28 C 6.123720 8.524807 7.901938 11.858106 8.746120 29 C 6.573577 8.983548 8.547985 12.907242 9.543145 30 C 5.868355 8.212473 7.959489 12.726235 9.090408 31 C 4.526732 6.850622 6.606918 11.485194 7.761882 32 H 6.755059 7.924996 7.037810 8.875324 7.129681 33 H 5.723046 7.621162 7.213007 11.279477 8.074446 34 H 2.433735 4.182069 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758842 6.901164 42 H 7.638100 10.050519 9.624705 13.925188 10.613751 43 H 6.513481 8.772834 8.661211 13.620063 9.866843 44 H 3.380943 5.136987 5.004850 9.877479 6.125026 45 H 2.551098 3.918053 3.530347 8.123075 4.475490 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074305 9.028009 7.919011 6.708074 27 C 8.699072 9.606966 9.361173 8.138784 7.053641 28 C 10.081876 10.990147 10.720333 9.476308 8.415468 29 C 10.842409 11.850338 11.706965 10.517736 9.375585 30 C 10.324190 11.431944 11.451327 10.356728 9.125754 31 C 8.970240 10.101694 10.182172 9.139724 7.877106 32 H 7.909161 8.356774 8.081540 7.312743 6.805670 33 H 9.096064 10.058668 10.111659 9.203620 8.147050 34 H 5.108797 6.001963 5.846327 4.728034 3.535703 35 H 6.800747 8.070120 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044778 8.667689 7.393284 6.409448 42 H 11.919862 12.916822 12.744683 11.534956 10.414683 43 H 11.054079 12.214045 12.316564 11.267973 10.004387 44 H 7.091767 8.249174 8.559222 7.780411 6.544206 45 H 5.418971 6.519015 6.815087 6.093757 4.902945 46 H 6.434928 7.421302 7.300131 6.144277 4.914794 47 H 6.773290 7.928654 8.083770 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615747 6.440137 7.206149 7.217668 33 H 3.136271 3.644287 4.052984 4.054665 3.593209 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294991 8.308513 9.595731 10.023719 9.207848 37 H 8.336903 9.143966 10.513552 11.160274 10.517650 38 H 10.053595 10.631719 12.017026 12.847764 12.383281 39 H 8.141674 8.176620 9.460150 10.594225 10.575115 40 H 5.886784 6.115942 7.455483 8.464823 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440584 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999035 4.948880 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728330 8.546218 5.224233 5.204019 37 H 9.140575 8.371171 9.278386 5.638622 6.814373 38 H 11.037117 9.115518 10.903085 7.026473 8.939477 39 H 9.435248 7.361184 9.473821 5.014765 8.079272 40 H 7.117528 6.436877 7.552859 2.747207 5.623713 41 H 3.368710 5.271349 4.201159 3.168954 4.519356 42 H 3.389585 7.988514 4.821685 6.929528 6.058658 43 H 2.135534 8.008333 4.105456 6.553392 4.570351 44 H 2.801734 5.152645 2.686784 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022912 46 H 4.247164 7.396649 6.232328 2.647492 3.061983 47 H 4.426495 8.581572 6.823097 3.881606 2.514063 48 H 3.065148 7.872429 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807358 10.091267 7.329126 5.426669 42 H 11.086756 12.243472 13.919504 11.570082 9.483823 43 H 9.718839 11.164175 13.134063 11.538733 9.227540 44 H 6.028007 7.105937 9.058807 8.293860 6.098473 45 H 4.823542 5.523785 7.339828 6.663871 4.587481 46 H 5.805570 6.870566 8.446509 6.371687 4.036150 47 H 5.371649 6.958662 8.857621 7.540009 5.153672 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978337 4.523609 0.000000 45 H 4.562913 7.192733 6.079798 1.772981 0.000000 46 H 3.491013 6.396254 6.058947 4.762474 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820880 48 H 3.550008 5.132244 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898491568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1290 863. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000000202 -0.000000082 2 9 0.000000115 0.000000576 0.000000285 3 9 0.000000218 0.000000997 0.000000273 4 8 0.000000071 0.000000224 -0.000000272 5 7 -0.000000056 -0.000000090 0.000000527 6 7 0.000000030 -0.000000048 0.000000697 7 7 0.000000087 0.000000111 0.000000881 8 7 0.000000022 -0.000000167 -0.000000316 9 7 -0.000000454 -0.000001245 -0.000000690 10 6 0.000000097 -0.000000167 0.000000526 11 6 0.000000216 0.000000282 0.000000822 12 6 0.000000267 0.000000078 0.000000264 13 6 0.000000149 0.000000372 0.000000179 14 6 0.000000100 0.000000073 -0.000000148 15 6 0.000000003 0.000000422 -0.000000286 16 6 -0.000000187 -0.000000052 -0.000000225 17 6 -0.000000155 -0.000000338 -0.000000444 18 6 -0.000000236 -0.000000462 -0.000000108 19 6 -0.000000158 -0.000001265 -0.000000443 20 6 -0.000000205 -0.000000560 -0.000000424 21 6 -0.000000278 -0.000000808 -0.000000527 22 6 -0.000000367 -0.000000972 -0.000000494 23 6 -0.000000389 -0.000000906 -0.000000491 24 6 -0.000000299 -0.000000668 -0.000000662 25 6 -0.000000212 -0.000000521 -0.000000416 26 6 0.000000254 0.000000464 0.000000188 27 6 0.000000207 0.000000586 0.000000177 28 6 0.000000209 0.000000884 0.000000178 29 6 0.000000354 0.000000988 0.000000404 30 6 0.000000272 0.000000870 0.000000415 31 6 0.000000107 0.000000703 0.000000146 32 1 0.000000035 -0.000000215 0.000000770 33 1 0.000000175 0.000000378 0.000000778 34 1 -0.000000055 -0.000000091 0.000000157 35 1 0.000000090 0.000000344 -0.000000021 36 1 -0.000000160 -0.000000581 -0.000000427 37 1 -0.000000245 -0.000000876 -0.000000373 38 1 -0.000000341 -0.000001201 -0.000000473 39 1 -0.000000198 -0.000000687 -0.000000513 40 1 -0.000000126 -0.000000362 -0.000000428 41 1 0.000000133 0.000000527 0.000000146 42 1 0.000000353 0.000001178 0.000000453 43 1 0.000000295 0.000000984 0.000000459 44 1 0.000000102 0.000000142 0.000000423 45 1 -0.000000027 -0.000000082 0.000000317 46 1 0.000000065 0.000000376 -0.000000407 47 1 0.000000041 0.000000391 -0.000000500 48 1 0.000000117 0.000000615 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000053 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= 4.18D-11 DEPred=-9.42D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.63527868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.246121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974933 6.691586 2 9 0 -2.003628 10.810984 2.800685 3 9 0 2.378697 9.373300 -0.043531 4 8 0 1.081967 8.428585 4.470358 5 7 0 1.113419 11.198614 5.093704 6 7 0 2.112955 10.926784 5.956966 7 7 0 2.706315 12.604636 4.562068 8 7 0 -0.487939 7.381307 6.489929 9 7 0 3.762718 4.214041 11.975185 10 6 0 3.041595 11.794652 5.598152 11 6 0 1.484704 12.195796 4.270878 12 6 0 -0.111033 10.433425 5.112744 13 6 0 -0.055894 9.193763 4.179900 14 6 0 -1.351453 8.339798 4.376189 15 6 0 -1.360903 7.115036 3.454433 16 6 0 -1.473504 7.892409 5.806007 17 6 0 -2.183346 7.278050 8.048581 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979418 4.694993 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114464 6.364960 10.059892 22 6 0 0.815832 5.791439 10.910034 23 6 0 2.015229 5.285473 10.389867 24 6 0 2.268802 5.362912 9.014382 25 6 0 1.328911 5.935770 8.172653 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972502 28 6 0 1.292597 9.728454 0.660369 29 6 0 0.325424 10.512480 0.051789 30 6 0 -0.793233 10.871531 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993761 11.848190 6.108801 33 1 0 0.841406 12.589011 3.495951 34 1 0 0.910507 7.991731 5.326742 35 1 0 -2.211840 8.971953 4.139191 36 1 0 -2.733395 7.070418 8.955204 37 1 0 -1.028010 6.773345 10.479557 38 1 0 0.624593 5.739878 11.976441 39 1 0 3.197499 4.971857 8.612775 40 1 0 1.520075 5.989939 7.106781 41 1 0 1.956582 8.684928 2.416852 42 1 0 0.447566 10.832065 -0.976951 43 1 0 -1.582524 11.482808 0.372538 44 1 0 -0.939807 11.085912 4.832635 45 1 0 -0.256300 10.108679 6.144616 46 1 0 -0.477079 6.499357 3.636589 47 1 0 -2.252738 6.509387 3.634589 48 1 0 -1.361424 7.422661 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790532 0.000000 5 N 5.437624 3.888981 5.596775 2.839474 0.000000 6 N 5.918185 5.188620 6.204023 3.084467 1.348401 7 N 7.623476 5.338841 5.635638 4.481776 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368710 9 N 9.343694 12.686285 13.152300 9.015055 10.156663 10 C 7.200604 5.852153 6.175028 4.054931 2.080286 11 C 6.592669 4.030836 5.232574 3.793926 1.345090 12 C 4.083417 3.011658 5.823212 2.419772 1.444008 13 C 4.031017 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002383 5.875038 2.436860 3.842297 15 C 3.713132 3.807954 5.596438 2.953833 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257997 17 C 1.713459 6.328849 9.522846 4.978923 5.913609 18 C 2.540977 6.344313 8.776015 4.075626 5.330346 19 C 8.184337 11.569828 12.251688 7.980683 9.156937 20 C 3.980199 7.628676 9.475718 4.753254 6.040091 21 C 4.696307 8.719642 10.832595 6.077243 7.038105 22 C 6.070203 9.945186 11.629826 6.963820 7.947061 23 C 6.760149 10.211668 11.211522 6.766883 7.989232 24 C 6.292574 9.302966 9.906618 5.608483 7.124748 25 C 4.977725 7.983206 8.967962 4.470133 6.101138 26 C 5.258972 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645976 3.656086 28 C 7.587224 4.076509 1.342097 4.031134 4.674177 29 C 7.832240 3.615248 2.350053 4.943554 5.149041 30 C 6.917967 2.342494 3.607040 4.794257 4.712974 31 C 5.597732 1.353304 4.065544 3.683144 3.682950 32 H 7.984183 6.927344 6.825299 4.780872 3.122297 33 H 6.780868 3.426221 5.023146 4.279777 2.135419 34 H 4.107566 4.777168 5.736214 0.976541 3.221735 35 H 2.841473 2.284072 6.223285 3.354712 4.114178 36 H 2.448495 7.238957 10.602546 6.042802 6.837482 37 H 4.420317 8.730374 11.362254 6.580448 7.292197 38 H 6.767613 10.808245 12.679052 7.986214 8.798228 39 H 7.118221 9.743076 9.745501 5.795176 7.449816 40 H 4.921005 7.362161 7.956841 3.617963 5.598941 41 H 6.556373 4.511176 2.589502 2.246676 3.767636 42 H 8.866001 4.503258 2.593942 5.987684 6.118053 43 H 7.358195 2.554325 4.507150 5.763673 5.444106 44 H 4.150878 2.310004 6.141865 3.358602 2.072824 45 H 3.490235 3.837742 6.765881 2.723383 2.041691 46 H 4.206343 4.649647 5.473416 2.616814 5.170675 47 H 3.463875 4.388757 6.571207 3.937269 5.953896 48 H 4.608626 3.471173 4.877815 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418962 0.000000 9 N 9.165238 11.245993 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932382 0.000000 11 C 2.201814 1.320710 5.656396 11.324932 2.084822 12 C 2.429452 3.599285 3.369588 10.038913 3.468086 13 C 3.296246 4.405668 2.967810 10.007292 4.286082 14 C 4.603637 5.889726 2.476340 10.045962 5.720846 15 C 5.732345 6.921331 3.169732 10.357146 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012180 8.027270 2.305312 7.756419 7.328321 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230966 10.370663 6.482976 1.162281 9.083443 20 C 5.612495 7.850211 2.461055 5.390268 6.832288 21 C 6.527299 8.781595 3.730560 4.829838 7.703855 22 C 7.251702 9.502118 4.874918 3.508114 8.319175 23 C 7.175273 9.381416 5.086047 2.591316 8.147598 24 C 6.350492 8.512172 4.248105 3.509706 7.323599 25 C 5.516722 7.707616 2.867417 4.831874 6.624789 26 C 4.029902 4.367321 4.424533 11.343383 4.657589 27 C 4.405096 4.470036 5.182394 11.512812 4.780379 28 C 5.492078 5.049185 6.531705 12.827131 5.631151 29 C 6.183690 5.512565 7.205238 13.915914 6.307431 30 C 5.923177 5.425253 6.685441 13.785931 6.214357 31 C 4.914942 4.873022 5.359981 12.565624 5.439388 32 H 2.099874 2.149909 6.339080 9.630579 1.081780 33 H 3.230547 2.148194 6.152337 12.270762 3.145010 34 H 3.233821 5.008846 1.918664 8.161362 4.367769 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880995 8.917267 3.349076 7.712241 8.181607 37 H 6.897141 9.108557 4.071662 5.633650 8.099588 38 H 8.084138 10.316559 5.833852 3.489413 9.120567 39 H 6.609895 8.654987 4.888188 3.492786 7.460750 40 H 5.103531 7.185885 2.519629 5.646646 6.187542 41 H 4.193183 4.530802 4.925959 10.705731 4.579116 42 H 7.131739 6.238965 8.278719 14.917985 7.133550 43 H 6.719491 6.099574 7.445999 14.697891 6.984752 44 H 3.257115 3.959033 4.083492 10.970523 4.115810 45 H 2.513539 4.184656 2.758887 9.213837 3.743960 46 H 5.629790 6.947297 2.986554 9.629679 6.653491 47 H 6.630694 7.912300 3.468101 10.536596 7.734311 48 H 6.079511 6.931706 4.176625 11.319178 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880322 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204849 4.782260 4.812764 3.912265 4.670030 18 C 6.663246 4.379508 4.265999 3.667915 4.343605 19 C 10.363282 8.961940 8.923796 8.915193 9.256440 20 C 7.376890 5.359671 5.278810 4.930374 5.474305 21 C 8.370703 6.405208 6.525325 6.142850 6.763749 22 C 9.248868 7.484363 7.591470 7.340463 7.878837 23 C 9.245325 7.672706 7.624170 7.538420 7.927535 24 C 8.354875 6.826163 6.591802 6.594008 6.867149 25 C 7.378079 5.627201 5.336130 5.232289 5.557641 26 C 3.298290 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655943 29 C 4.688090 5.080355 4.350369 5.121806 5.095518 30 C 4.360860 4.392171 3.848247 4.420256 4.636863 31 C 3.670340 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212135 6.624354 7.623702 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372495 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124332 5.740305 5.872064 4.948583 5.669586 37 H 8.617680 6.560466 6.818293 6.309477 7.041303 38 H 10.089319 8.347507 8.554440 8.272132 8.857645 39 H 8.600641 7.281850 6.932492 7.069983 7.209767 40 H 6.823215 5.136270 4.616796 4.606913 4.785971 41 H 3.998284 3.821009 2.723474 3.860209 3.814032 42 H 5.520428 6.128240 5.434207 6.172841 6.060035 43 H 5.011317 5.073071 4.697481 5.095206 5.350199 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403747 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288320 6.759534 27 C 4.869352 7.232394 6.549337 10.522916 7.366378 28 C 6.123722 8.524807 7.901936 11.858098 8.746116 29 C 6.573579 8.983548 8.547984 12.907235 9.543141 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526732 6.850621 6.606917 11.485190 7.761880 32 H 6.755063 7.924996 7.037813 8.875328 7.129684 33 H 5.723045 7.621146 7.213001 11.279476 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646853 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758832 6.901159 42 H 7.638103 10.050519 9.624704 13.925181 10.613747 43 H 6.513482 8.772834 8.661210 13.620059 9.866841 44 H 3.380939 5.136975 5.004841 9.877472 6.125017 45 H 2.551097 3.918042 3.530340 8.123068 4.475482 46 H 2.764025 4.794099 4.184391 8.566091 5.079600 47 H 2.689798 4.480958 4.392637 9.427238 5.577714 48 H 3.434259 5.704088 5.399931 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033059 9.074292 9.028004 7.919015 6.708080 27 C 8.699057 9.606952 9.361166 8.138787 7.053646 28 C 10.081862 10.990133 10.720326 9.476311 8.415473 29 C 10.842395 11.850325 11.706959 10.517739 9.375590 30 C 10.324178 11.431932 11.451323 10.356732 9.125760 31 C 8.970227 10.101682 10.182169 9.139729 7.877113 32 H 7.909137 8.356752 8.081544 7.312777 6.805705 33 H 9.096033 10.058641 10.111657 9.203643 8.147075 34 H 5.108782 6.001949 5.846321 4.728038 3.535710 35 H 6.800742 8.070116 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285930 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251517 9.044762 8.667681 7.393286 6.409453 42 H 11.919849 12.916808 12.744677 11.534958 10.414688 43 H 11.054067 12.214034 12.316560 11.267977 10.004393 44 H 7.091741 8.249151 8.559214 7.780418 6.544216 45 H 5.418943 6.518991 6.815080 6.093768 4.902959 46 H 6.434934 7.421305 7.300128 6.144268 4.914785 47 H 6.773299 7.928661 8.083767 7.120457 5.809585 48 H 7.826726 8.928722 8.928242 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615722 6.440107 7.206123 7.217651 33 H 3.136289 3.644311 4.053009 4.054684 3.593221 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995556 5.051514 4.098466 36 H 7.294989 8.308512 9.595731 10.023720 9.207848 37 H 8.336881 9.143944 10.513531 11.160254 10.517630 38 H 10.053577 10.631699 12.017006 12.847745 12.383263 39 H 8.141686 8.176631 9.460160 10.594234 10.575125 40 H 5.886802 6.115960 7.455499 8.464838 8.307024 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978565 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652124 4.734628 5.440584 5.223458 47 H 4.004872 4.723969 5.637178 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479173 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999034 4.948895 0.000000 35 H 2.827373 7.117695 4.776942 3.481403 0.000000 36 H 7.848136 8.728330 8.546199 5.224230 5.204021 37 H 9.140555 8.371125 9.278332 5.638601 6.814365 38 H 11.037100 9.115479 10.903043 7.026456 8.939471 39 H 9.435260 7.361241 9.473865 5.014777 8.079275 40 H 7.117545 6.436940 7.552910 2.747232 5.623717 41 H 3.368710 5.271320 4.201184 3.168952 4.519357 42 H 3.389584 7.988485 4.821703 6.929528 6.058661 43 H 2.135534 8.008319 4.105463 6.553393 4.570351 44 H 2.801738 5.152646 2.686774 3.638923 2.562762 45 H 4.102395 4.592406 3.791099 2.551828 3.022914 46 H 4.247161 7.396638 6.232340 2.647488 3.061983 47 H 4.426497 8.581567 6.823106 3.881604 2.514066 48 H 3.065147 7.872419 5.721180 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807335 10.091246 7.329136 5.426687 42 H 11.086758 12.243452 13.919485 11.570092 9.483838 43 H 9.718840 11.164156 13.134046 11.538744 9.227554 44 H 6.027995 7.105895 9.058774 8.293879 6.098500 45 H 4.823530 5.523741 7.339794 6.663894 4.587515 46 H 5.805579 6.870576 8.446515 6.371673 4.036132 47 H 5.371660 6.958679 8.857633 7.539989 5.153645 48 H 6.700755 8.106611 9.918255 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491014 6.396254 6.058945 4.762471 4.400699 47 H 4.892264 6.873390 5.985406 4.909549 4.820882 48 H 3.550014 5.132249 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901057217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000065 -0.000000467 2 9 0.000000247 0.000000515 0.000000353 3 9 0.000000321 0.000000931 0.000000222 4 8 0.000000022 0.000000126 0.000000331 5 7 0.000000298 0.000000220 0.000000530 6 7 -0.000000006 -0.000000233 0.000000291 7 7 0.000000216 0.000000130 0.000000820 8 7 -0.000000186 -0.000000197 -0.000000119 9 7 -0.000000349 -0.000001326 -0.000000602 10 6 0.000000063 -0.000000009 0.000000982 11 6 0.000000031 0.000000058 0.000000629 12 6 -0.000000199 0.000000094 0.000000413 13 6 -0.000000018 0.000000090 0.000000006 14 6 -0.000000029 0.000000426 -0.000000073 15 6 0.000000123 0.000000400 -0.000000392 16 6 0.000000109 0.000000031 -0.000000164 17 6 -0.000000115 -0.000000527 -0.000000187 18 6 0.000000016 -0.000000307 -0.000000634 19 6 -0.000000473 -0.000001048 -0.000000651 20 6 -0.000000181 -0.000000630 -0.000000364 21 6 -0.000000233 -0.000000864 -0.000000329 22 6 -0.000000325 -0.000001035 -0.000000438 23 6 -0.000000243 -0.000000974 -0.000000629 24 6 -0.000000153 -0.000000743 -0.000000374 25 6 -0.000000211 -0.000000506 -0.000000438 26 6 0.000000029 0.000000555 0.000000212 27 6 0.000000130 0.000000674 0.000000185 28 6 0.000000296 0.000000835 0.000000368 29 6 0.000000218 0.000001010 0.000000326 30 6 0.000000257 0.000000913 0.000000340 31 6 0.000000298 0.000000582 0.000000487 32 1 0.000000080 -0.000000201 0.000000784 33 1 0.000000210 0.000000314 0.000000776 34 1 0.000000042 0.000000107 -0.000000315 35 1 0.000000044 0.000000257 -0.000000040 36 1 -0.000000239 -0.000000553 -0.000000392 37 1 -0.000000285 -0.000000913 -0.000000388 38 1 -0.000000368 -0.000001221 -0.000000515 39 1 -0.000000249 -0.000000627 -0.000000538 40 1 -0.000000139 -0.000000311 -0.000000392 41 1 0.000000153 0.000000512 0.000000051 42 1 0.000000335 0.000001193 0.000000408 43 1 0.000000309 0.000000987 0.000000458 44 1 0.000000075 0.000000151 0.000000423 45 1 0.000000058 -0.000000162 0.000000197 46 1 -0.000000006 0.000000330 -0.000000415 47 1 0.000000024 0.000000412 -0.000000473 48 1 0.000000101 0.000000597 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000057 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= -3.82D-11 DEPred=-1.25D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.00706246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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-0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.255196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691585 2 9 0 -2.003625 10.810993 2.800691 3 9 0 2.378681 9.373284 -0.043543 4 8 0 1.081968 8.428589 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112953 10.926792 5.956974 7 7 0 2.706333 12.604625 4.562063 8 7 0 -0.487935 7.381314 6.489933 9 7 0 3.762716 4.214040 11.975190 10 6 0 3.041599 11.794653 5.598161 11 6 0 1.484724 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454437 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694992 11.263836 20 6 0 0.123864 6.440386 8.680173 21 6 0 -0.114480 6.364928 10.059890 22 6 0 0.815816 5.791407 10.910032 23 6 0 2.015229 5.285473 10.389870 24 6 0 2.268818 5.362944 9.014391 25 6 0 1.328927 5.935802 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325413 10.512474 0.051784 30 6 0 -0.793239 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993759 11.848195 6.108820 33 1 0 0.841436 12.588991 3.495924 34 1 0 0.910509 7.991736 5.326741 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733397 7.070413 8.955202 37 1 0 -1.028039 6.773286 10.479552 38 1 0 0.624564 5.739819 11.976435 39 1 0 3.197527 4.971914 8.612788 40 1 0 1.520104 5.989995 7.106792 41 1 0 1.956575 8.684919 2.416842 42 1 0 0.447551 10.832056 -0.976957 43 1 0 -1.582529 11.482811 0.372540 44 1 0 -0.939802 11.085920 4.832631 45 1 0 -0.256295 10.108686 6.144612 46 1 0 -0.477086 6.499358 3.636593 47 1 0 -2.252746 6.509397 3.634595 48 1 0 -1.361428 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790534 0.000000 5 N 5.437631 3.888978 5.596781 2.839469 0.000000 6 N 5.918185 5.188617 6.204048 3.084473 1.348401 7 N 7.623483 5.338843 5.635647 4.481768 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152311 9.015062 10.156669 10 C 7.200606 5.852154 6.175056 4.054933 2.080287 11 C 6.592679 4.030836 5.232568 3.793912 1.345090 12 C 4.083424 3.011651 5.823214 2.419771 1.444008 13 C 4.031018 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522845 4.978926 5.913618 18 C 2.540977 6.344313 8.776016 4.075629 5.330351 19 C 8.184338 11.569830 12.251698 7.980689 9.156942 20 C 3.980199 7.628677 9.475723 4.753258 6.040096 21 C 4.696307 8.719652 10.832609 6.077257 7.038134 22 C 6.070202 9.945195 11.629841 6.963834 7.947087 23 C 6.760150 10.211669 11.211530 6.766889 7.989237 24 C 6.292576 9.302960 9.906617 5.608478 7.124731 25 C 4.977727 7.983198 8.967959 4.470126 6.101118 26 C 5.258971 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622421 2.346361 2.645978 3.656090 28 C 7.587220 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943555 5.149044 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984182 6.927346 6.825338 4.780878 3.122297 33 H 6.780883 3.426222 5.023119 4.279757 2.135418 34 H 4.107567 4.777166 5.736215 0.976541 3.221731 35 H 2.841471 2.284073 6.223283 3.354712 4.114179 36 H 2.448494 7.238957 10.602545 6.042804 6.837492 37 H 4.420316 8.730393 11.362274 6.580470 7.292244 38 H 6.767612 10.808259 12.679072 7.986232 8.798266 39 H 7.118224 9.743064 9.745493 5.795163 7.449782 40 H 4.921008 7.362146 7.956827 3.617940 5.598897 41 H 6.556372 4.511176 2.589501 2.246679 3.767642 42 H 8.865998 4.503258 2.593943 5.987685 6.118057 43 H 7.358193 2.554326 4.507151 5.763673 5.444106 44 H 4.150888 2.309997 6.141866 3.358601 2.072825 45 H 3.490243 3.837735 6.765884 2.723381 2.041690 46 H 4.206334 4.649650 5.473414 2.616820 5.170677 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165242 11.245991 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932381 0.000000 11 C 2.201813 1.320710 5.656393 11.324934 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296251 4.405667 2.967811 10.007299 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971330 17 C 6.012182 8.027278 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230969 10.370661 6.482978 1.162281 9.083442 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527325 8.781623 3.730563 4.829838 7.703880 22 C 7.251726 9.502142 4.874921 3.508114 8.319198 23 C 7.175276 9.381415 5.086049 2.591316 8.147597 24 C 6.350472 8.512143 4.248105 3.509707 7.323571 25 C 5.516697 7.707585 2.867415 4.831875 6.624759 26 C 4.029913 4.367324 4.424534 11.343390 4.657600 27 C 4.405116 4.470041 5.182394 11.512821 4.780399 28 C 5.492098 5.049194 6.531706 12.827141 5.631175 29 C 6.183707 5.512575 7.205238 13.915923 6.307452 30 C 5.923186 5.425261 6.685441 13.785937 6.214370 31 C 4.914948 4.873027 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630576 1.081780 33 H 3.230546 2.148194 6.152334 12.270763 3.145011 34 H 3.233824 5.008838 1.918665 8.161369 4.367767 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880998 8.917277 3.349076 7.712242 8.181610 37 H 6.897184 9.108607 4.071667 5.633649 8.099633 38 H 8.084175 10.316600 5.833856 3.489412 9.120606 39 H 6.609857 8.654936 4.888185 3.492787 7.460701 40 H 5.103480 7.185827 2.519624 5.646647 6.187485 41 H 4.193207 4.530806 4.925960 10.705742 4.579139 42 H 7.131756 6.238977 8.278720 14.917994 7.133573 43 H 6.719498 6.099582 7.445999 14.697896 6.984764 44 H 3.257112 3.959036 4.083496 10.970531 4.115810 45 H 2.513531 4.184655 2.758888 9.213844 3.743955 46 H 5.629800 6.947297 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204861 4.782269 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363283 8.961948 8.923802 8.915196 9.256444 20 C 7.376893 5.359679 5.278815 4.930376 5.474306 21 C 8.370733 6.405234 6.525340 6.142855 6.763746 22 C 9.248894 7.484386 7.591484 7.340467 7.878834 23 C 9.245327 7.672714 7.624176 7.538422 7.927537 24 C 8.354852 6.826155 6.591798 6.594008 6.867156 25 C 7.378054 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360858 4.392169 3.848246 4.420255 4.636862 31 C 3.670337 3.108357 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872067 4.948581 5.669579 37 H 8.617730 6.560506 6.818316 6.309484 7.041296 38 H 10.089360 8.347539 8.554459 8.272138 8.857640 39 H 8.600599 7.281830 6.932481 7.069982 7.209778 40 H 6.823164 5.136240 4.616777 4.606910 4.785985 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011317 5.073067 4.697480 5.095205 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288326 6.759538 27 C 4.869350 7.232395 6.549339 10.522924 7.366383 28 C 6.123720 8.524807 7.901938 11.858107 8.746121 29 C 6.573577 8.983548 8.547985 12.907243 9.543145 30 C 5.868355 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850622 6.606918 11.485194 7.761883 32 H 6.755059 7.924995 7.037809 8.875325 7.129681 33 H 5.723045 7.621161 7.213007 11.279478 8.074446 34 H 2.433735 4.182069 3.166858 7.099154 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758843 6.901165 42 H 7.638100 10.050519 9.624705 13.925189 10.613751 43 H 6.513481 8.772834 8.661211 13.620064 9.866843 44 H 3.380943 5.136986 5.004850 9.877480 6.125026 45 H 2.551097 3.918053 3.530347 8.123075 4.475490 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028009 7.919012 6.708075 27 C 8.699072 9.606966 9.361173 8.138785 7.053642 28 C 10.081876 10.990147 10.720334 9.476309 8.415469 29 C 10.842408 11.850338 11.706965 10.517737 9.375586 30 C 10.324190 11.431944 11.451328 10.356729 9.125755 31 C 8.970239 10.101694 10.182173 9.139725 7.877107 32 H 7.909160 8.356773 8.081541 7.312746 6.805672 33 H 9.096064 10.058668 10.111659 9.203621 8.147051 34 H 5.108797 6.001963 5.846327 4.728035 3.535704 35 H 6.800746 8.070120 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271976 5.285935 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251533 9.044779 8.667690 7.393285 6.409449 42 H 11.919862 12.916822 12.744684 11.534957 10.414684 43 H 11.054078 12.214045 12.316564 11.267974 10.004388 44 H 7.091767 8.249174 8.559223 7.780412 6.544207 45 H 5.418970 6.519015 6.815088 6.093758 4.902946 46 H 6.434928 7.421301 7.300130 6.144277 4.914794 47 H 6.773290 7.928655 8.083770 7.120470 5.809598 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440138 7.206150 7.217669 33 H 3.136271 3.644286 4.052983 4.054664 3.593208 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294990 8.308512 9.595731 10.023719 9.207847 37 H 8.336902 9.143966 10.513552 11.160274 10.517649 38 H 10.053595 10.631719 12.017026 12.847763 12.383280 39 H 8.141675 8.176622 9.460152 10.594226 10.575116 40 H 5.886785 6.115944 7.455484 8.464824 8.307010 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978564 4.044925 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652124 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728329 8.546218 5.224233 5.204019 37 H 9.140575 8.371169 9.278384 5.638621 6.814372 38 H 11.037117 9.115517 10.903084 7.026473 8.939477 39 H 9.435249 7.361188 9.473823 5.014766 8.079272 40 H 7.117529 6.436881 7.552861 2.747209 5.623713 41 H 3.368710 5.271351 4.201158 3.168954 4.519356 42 H 3.389585 7.988515 4.821684 6.929528 6.058658 43 H 2.135534 8.008334 4.105456 6.553392 4.570350 44 H 2.801734 5.152645 2.686785 3.638924 2.562764 45 H 4.102391 4.592399 3.791104 2.551827 3.022912 46 H 4.247164 7.396650 6.232328 2.647492 3.061983 47 H 4.426495 8.581572 6.823097 3.881606 2.514063 48 H 3.065148 7.872430 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807358 10.091268 7.329127 5.426671 42 H 11.086756 12.243471 13.919504 11.570084 9.483825 43 H 9.718839 11.164174 13.134063 11.538735 9.227541 44 H 6.028007 7.105935 9.058806 8.293862 6.098475 45 H 4.823541 5.523784 7.339828 6.663873 4.587483 46 H 5.805570 6.870566 8.446508 6.371686 4.036150 47 H 5.371649 6.958662 8.857621 7.540008 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523609 0.000000 45 H 4.562913 7.192733 6.079797 1.772981 0.000000 46 H 3.491013 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820880 48 H 3.550007 5.132244 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898340042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2989 943. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 71. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000000242 -0.000000008 2 9 0.000000089 0.000000585 0.000000295 3 9 0.000000194 0.000001005 0.000000292 4 8 0.000000095 0.000000237 -0.000000345 5 7 -0.000000154 -0.000000100 0.000000469 6 7 0.000000093 -0.000000074 0.000000809 7 7 0.000000011 0.000000046 0.000000913 8 7 0.000000160 -0.000000190 -0.000000349 9 7 -0.000000401 -0.000001277 -0.000000640 10 6 0.000000114 -0.000000117 0.000000434 11 6 0.000000329 0.000000362 0.000000827 12 6 0.000000287 0.000000053 0.000000241 13 6 0.000000174 0.000000389 0.000000219 14 6 0.000000138 0.000000044 -0.000000175 15 6 -0.000000011 0.000000419 -0.000000279 16 6 -0.000000337 -0.000000011 -0.000000279 17 6 -0.000000172 -0.000000308 -0.000000510 18 6 -0.000000390 -0.000000472 0.000000034 19 6 -0.000000454 -0.000001085 -0.000000720 20 6 -0.000000196 -0.000000548 -0.000000436 21 6 -0.000000264 -0.000000827 -0.000000453 22 6 -0.000000177 -0.000001051 -0.000000566 23 6 -0.000000298 -0.000000964 -0.000000372 24 6 -0.000000320 -0.000000689 -0.000000462 25 6 -0.000000127 -0.000000564 -0.000000408 26 6 0.000000254 0.000000458 0.000000210 27 6 0.000000256 0.000000567 0.000000143 28 6 0.000000191 0.000000903 0.000000136 29 6 0.000000364 0.000000977 0.000000434 30 6 0.000000302 0.000000861 0.000000395 31 6 0.000000074 0.000000738 0.000000084 32 1 0.000000017 -0.000000225 0.000000771 33 1 0.000000166 0.000000372 0.000000783 34 1 -0.000000076 -0.000000113 0.000000215 35 1 0.000000086 0.000000359 -0.000000019 36 1 -0.000000132 -0.000000578 -0.000000454 37 1 -0.000000256 -0.000000866 -0.000000382 38 1 -0.000000359 -0.000001186 -0.000000520 39 1 -0.000000237 -0.000000666 -0.000000526 40 1 -0.000000132 -0.000000356 -0.000000462 41 1 0.000000131 0.000000524 0.000000162 42 1 0.000000352 0.000001174 0.000000467 43 1 0.000000296 0.000000980 0.000000467 44 1 0.000000096 0.000000148 0.000000415 45 1 -0.000000034 -0.000000085 0.000000350 46 1 0.000000078 0.000000377 -0.000000401 47 1 0.000000039 0.000000391 -0.000000498 48 1 0.000000119 0.000000623 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000467 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 0.000000066 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= 8.64D-12 DEPred=-1.26D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.34011520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 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0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00001 0.00001 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56697 0.00000 0.00000 0.00002 0.00002 2.56699 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65787 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 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0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000023 0.000004 NO Predicted change in Energy=-1.554850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691586 2 9 0 -2.003628 10.810983 2.800685 3 9 0 2.378699 9.373301 -0.043530 4 8 0 1.081968 8.428585 4.470359 5 7 0 1.113418 11.198615 5.093705 6 7 0 2.112955 10.926785 5.956965 7 7 0 2.706312 12.604638 4.562068 8 7 0 -0.487939 7.381306 6.489929 9 7 0 3.762717 4.214039 11.975183 10 6 0 3.041594 11.794654 5.598151 11 6 0 1.484702 12.195798 4.270879 12 6 0 -0.111034 10.433425 5.112744 13 6 0 -0.055894 9.193763 4.179900 14 6 0 -1.351453 8.339798 4.376189 15 6 0 -1.360901 7.115035 3.454433 16 6 0 -1.473504 7.892408 5.806007 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979417 4.694991 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114462 6.364963 10.059892 22 6 0 0.815834 5.791442 10.910034 23 6 0 2.015228 5.285472 10.389866 24 6 0 2.268800 5.362907 9.014381 25 6 0 1.328909 5.935765 8.172652 26 6 0 0.064173 9.648491 2.730735 27 6 0 1.180774 9.295847 1.972503 28 6 0 1.292598 9.728455 0.660370 29 6 0 0.325425 10.512481 0.051790 30 6 0 -0.793233 10.871531 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993760 11.848192 6.108799 33 1 0 0.841402 12.589013 3.495953 34 1 0 0.910507 7.991731 5.326743 35 1 0 -2.211840 8.971952 4.139191 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028006 6.773352 10.479558 38 1 0 0.624597 5.739884 11.976441 39 1 0 3.197495 4.971848 8.612774 40 1 0 1.520071 5.989931 7.106779 41 1 0 1.956584 8.684929 2.416853 42 1 0 0.447567 10.832065 -0.976950 43 1 0 -1.582523 11.482807 0.372537 44 1 0 -0.939809 11.085911 4.832635 45 1 0 -0.256300 10.108679 6.144616 46 1 0 -0.477077 6.499357 3.636589 47 1 0 -2.252737 6.509386 3.634589 48 1 0 -1.361422 7.422660 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790531 0.000000 5 N 5.437622 3.888981 5.596774 2.839474 0.000000 6 N 5.918184 5.188620 6.204021 3.084467 1.348401 7 N 7.623474 5.338840 5.635637 4.481777 2.190172 8 N 2.553851 5.260278 7.407546 2.764066 4.368711 9 N 9.343693 12.686285 13.152298 9.015054 10.156664 10 C 7.200603 5.852153 6.175025 4.054931 2.080286 11 C 6.592667 4.030835 5.232575 3.793927 1.345091 12 C 4.083415 3.011658 5.823212 2.419772 1.444008 13 C 4.031017 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002383 5.875038 2.436860 3.842297 15 C 3.713133 3.807954 5.596438 2.953832 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257997 17 C 1.713459 6.328849 9.522846 4.978923 5.913608 18 C 2.540977 6.344313 8.776015 4.075626 5.330346 19 C 8.184336 11.569828 12.251687 7.980682 9.156938 20 C 3.980198 7.628676 9.475718 4.753253 6.040091 21 C 4.696307 8.719641 10.832594 6.077241 7.038103 22 C 6.070203 9.945185 11.629825 6.963818 7.947060 23 C 6.760148 10.211668 11.211521 6.766882 7.989233 24 C 6.292574 9.302967 9.906619 5.608484 7.124752 25 C 4.977724 7.983207 8.967963 4.470135 6.101142 26 C 5.258972 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645976 3.656085 28 C 7.587224 4.076509 1.342097 4.031134 4.674177 29 C 7.832240 3.615248 2.350053 4.943554 5.149040 30 C 6.917967 2.342494 3.607040 4.794257 4.712974 31 C 5.597731 1.353304 4.065544 3.683144 3.682949 32 H 7.984183 6.927344 6.825296 4.780872 3.122297 33 H 6.780866 3.426220 5.023148 4.279779 2.135419 34 H 4.107566 4.777169 5.736214 0.976541 3.221736 35 H 2.841473 2.284072 6.223285 3.354712 4.114178 36 H 2.448495 7.238956 10.602546 6.042801 6.837480 37 H 4.420318 8.730373 11.362251 6.580445 7.292192 38 H 6.767613 10.808243 12.679049 7.986211 8.798224 39 H 7.118221 9.743077 9.745502 5.795178 7.449822 40 H 4.921004 7.362163 7.956843 3.617966 5.598948 41 H 6.556373 4.511176 2.589502 2.246675 3.767636 42 H 8.866001 4.503258 2.593942 5.987684 6.118052 43 H 7.358195 2.554325 4.507150 5.763673 5.444105 44 H 4.150875 2.310004 6.141865 3.358602 2.072824 45 H 3.490233 3.837742 6.765881 2.723383 2.041691 46 H 4.206344 4.649647 5.473416 2.616813 5.170675 47 H 3.463877 4.388757 6.571207 3.937269 5.953896 48 H 4.608627 3.471173 4.877815 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418963 0.000000 9 N 9.165240 11.245996 7.628084 0.000000 10 C 1.320725 1.357187 5.721058 9.932385 0.000000 11 C 2.201814 1.320710 5.656397 11.324934 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296245 4.405668 2.967810 10.007291 4.286082 14 C 4.603637 5.889726 2.476340 10.045961 5.720846 15 C 5.732345 6.921331 3.169731 10.357144 6.773206 16 C 4.700311 6.420542 1.303961 8.888596 5.971334 17 C 6.012180 8.027269 2.305312 7.756419 7.328321 18 C 5.224957 7.352868 1.377459 6.859067 6.529220 19 C 8.230967 10.370666 6.482976 1.162281 9.083446 20 C 5.612496 7.850212 2.461055 5.390268 6.832290 21 C 6.527297 8.781593 3.730560 4.829838 7.703853 22 C 7.251700 9.502117 4.874918 3.508114 8.319174 23 C 7.175275 9.381419 5.086047 2.591316 8.147601 24 C 6.350498 8.512178 4.248105 3.509706 7.323606 25 C 5.516727 7.707621 2.867417 4.831874 6.624796 26 C 4.029901 4.367320 4.424533 11.343382 4.657588 27 C 4.405095 4.470035 5.182394 11.512811 4.780377 28 C 5.492076 5.049184 6.531705 12.827130 5.631149 29 C 6.183689 5.512563 7.205238 13.915913 6.307429 30 C 5.923176 5.425252 6.685441 13.785930 6.214355 31 C 4.914941 4.873021 5.359981 12.565623 5.439387 32 H 2.099874 2.149909 6.339082 9.630583 1.081780 33 H 3.230547 2.148194 6.152338 12.270763 3.145010 34 H 3.233822 5.008848 1.918664 8.161361 4.367770 35 H 5.082276 6.128903 3.320838 10.942388 6.139607 36 H 6.880995 8.917266 3.349076 7.712241 8.181606 37 H 6.897136 9.108552 4.071661 5.633649 8.099583 38 H 8.084135 10.316555 5.833851 3.489413 9.120564 39 H 6.609903 8.654996 4.888188 3.492785 7.460759 40 H 5.103539 7.185894 2.519629 5.646646 6.187552 41 H 4.193181 4.530802 4.925959 10.705729 4.579115 42 H 7.131737 6.238963 8.278719 14.917984 7.133548 43 H 6.719490 6.099572 7.445999 14.697890 6.984751 44 H 3.257116 3.959032 4.083492 10.970522 4.115810 45 H 2.513539 4.184656 2.758888 9.213837 3.743960 46 H 5.629789 6.947297 2.986553 9.629677 6.653490 47 H 6.630694 7.912300 3.468100 10.536594 7.734311 48 H 6.079510 6.931705 4.176625 11.319176 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787860 2.542524 1.564052 0.000000 15 C 5.880322 3.914572 2.559385 1.532894 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204848 4.782259 4.812764 3.912265 4.670031 18 C 6.663246 4.379507 4.265999 3.667915 4.343605 19 C 10.363283 8.961939 8.923795 8.915192 9.256438 20 C 7.376890 5.359671 5.278810 4.930374 5.474305 21 C 8.370701 6.405206 6.525323 6.142850 6.763750 22 C 9.248867 7.484361 7.591469 7.340462 7.878837 23 C 9.245327 7.672706 7.624170 7.538419 7.927533 24 C 8.354880 6.826165 6.591803 6.594007 6.867147 25 C 7.378083 5.627203 5.336131 5.232289 5.557639 26 C 3.298290 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662263 28 C 4.377266 4.721314 3.806759 4.767251 4.655944 29 C 4.688090 5.080355 4.350369 5.121806 5.095519 30 C 4.360859 4.392172 3.848247 4.420256 4.636863 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212135 6.624354 7.623702 33 H 1.081186 2.857921 3.577800 4.862022 5.900534 34 H 4.372497 2.655412 1.921994 2.478138 3.071390 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124330 5.740303 5.872064 4.948583 5.669587 37 H 8.617675 6.560462 6.818291 6.309476 7.041303 38 H 10.089316 8.347503 8.554438 8.272132 8.857645 39 H 8.600649 7.281853 6.932494 7.069983 7.209765 40 H 6.823223 5.136275 4.616798 4.606913 4.785968 41 H 3.998285 3.821009 2.723474 3.860209 3.814032 42 H 5.520427 6.128240 5.434207 6.172841 6.060035 43 H 5.011316 5.073071 4.697481 5.095206 5.350199 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217809 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719705 3.026446 2.501539 3.716229 1.402183 22 C 5.975468 4.403748 3.772426 2.451217 2.423271 23 C 6.322905 5.203846 4.267768 1.429035 2.798954 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288319 6.759533 27 C 4.869352 7.232394 6.549337 10.522915 7.366378 28 C 6.123722 8.524807 7.901936 11.858097 8.746116 29 C 6.573579 8.983548 8.547984 12.907234 9.543141 30 C 5.868356 8.212472 7.959488 12.726229 9.090404 31 C 4.526732 6.850620 6.606917 11.485189 7.761880 32 H 6.755064 7.924996 7.037814 8.875332 7.129686 33 H 5.723045 7.621144 7.213000 11.279477 8.074441 34 H 2.433736 4.182065 3.166854 7.099146 3.777693 35 H 2.118687 4.260686 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738463 2.728260 4.581932 2.162282 38 H 6.863647 5.067404 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684992 4.592127 2.151248 41 H 4.886712 7.129844 6.270819 9.758831 6.901158 42 H 7.638103 10.050519 9.624704 13.925180 10.613747 43 H 6.513482 8.772834 8.661210 13.620058 9.866841 44 H 3.380938 5.136972 5.004840 9.877471 6.125017 45 H 2.551097 3.918040 3.530339 8.123067 4.475482 46 H 2.764025 4.794100 4.184391 8.566089 5.079599 47 H 2.689798 4.480959 4.392637 9.427236 5.577713 48 H 3.434260 5.704089 5.399931 10.234571 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033057 9.074291 9.028003 7.919016 6.708081 27 C 8.699056 9.606950 9.361165 8.138787 7.053647 28 C 10.081860 10.990131 10.720326 9.476311 8.415474 29 C 10.842394 11.850324 11.706958 10.517740 9.375591 30 C 10.324177 11.431931 11.451322 10.356733 9.125761 31 C 8.970226 10.101681 10.182168 9.139730 7.877114 32 H 7.909135 8.356751 8.081548 7.312785 6.805712 33 H 9.096031 10.058640 10.111658 9.203648 8.147079 34 H 5.108780 6.001948 5.846320 4.728039 3.535711 35 H 6.800742 8.070116 8.398166 7.541142 6.166372 36 H 2.928619 4.249020 5.271975 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251516 9.044761 8.667680 7.393286 6.409454 42 H 11.919847 12.916807 12.744676 11.534959 10.414689 43 H 11.054066 12.214032 12.316560 11.267978 10.004394 44 H 7.091738 8.249149 8.559214 7.780420 6.544218 45 H 5.418940 6.518988 6.815080 6.093770 4.902961 46 H 6.434934 7.421305 7.300127 6.144266 4.914783 47 H 6.773300 7.928661 8.083765 7.120454 5.809582 48 H 7.826726 8.928722 8.928241 7.816231 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629534 5.615719 6.440104 7.206120 7.217649 33 H 3.136290 3.644313 4.053011 4.054685 3.593222 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995556 5.051513 4.098466 36 H 7.294989 8.308512 9.595731 10.023720 9.207848 37 H 8.336878 9.143942 10.513529 11.160251 10.517628 38 H 10.053575 10.631697 12.017004 12.847743 12.383261 39 H 8.141687 8.176633 9.460162 10.594236 10.575127 40 H 5.886804 6.115962 7.455501 8.464839 8.307026 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652124 4.734628 5.440584 5.223458 47 H 4.004873 4.723970 5.637179 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234874 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479172 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999035 4.948896 0.000000 35 H 2.827373 7.117695 4.776942 3.481403 0.000000 36 H 7.848136 8.728329 8.546196 5.224229 5.204021 37 H 9.140553 8.371121 9.278327 5.638598 6.814365 38 H 11.037098 9.115476 10.903039 7.026453 8.939471 39 H 9.435261 7.361252 9.473871 5.014778 8.079275 40 H 7.117547 6.436950 7.552916 2.747235 5.623717 41 H 3.368710 5.271318 4.201186 3.168952 4.519357 42 H 3.389584 7.988482 4.821704 6.929528 6.058660 43 H 2.135534 8.008317 4.105463 6.553393 4.570351 44 H 2.801738 5.152646 2.686773 3.638923 2.562762 45 H 4.102395 4.592407 3.791098 2.551828 3.022915 46 H 4.247161 7.396637 6.232341 2.647487 3.061983 47 H 4.426497 8.581567 6.823106 3.881603 2.514066 48 H 3.065148 7.872419 5.721181 3.743926 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306568 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300533 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807333 10.091244 7.329137 5.426690 42 H 11.086758 12.243449 13.919483 11.570093 9.483839 43 H 9.718840 11.164154 13.134045 11.538746 9.227556 44 H 6.027992 7.105891 9.058771 8.293882 6.098504 45 H 4.823528 5.523736 7.339791 6.663897 4.587520 46 H 5.805580 6.870577 8.446515 6.371670 4.036129 47 H 5.371661 6.958681 8.857634 7.539985 5.153641 48 H 6.700756 8.106612 9.918255 8.081820 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523614 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491014 6.396255 6.058945 4.762470 4.400698 47 H 4.892264 6.873390 5.985406 4.909549 4.820882 48 H 3.550015 5.132249 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901358094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 -0.000000041 -0.000000520 2 9 0.000000272 0.000000506 0.000000345 3 9 0.000000345 0.000000923 0.000000203 4 8 0.000000017 0.000000118 0.000000372 5 7 0.000000345 0.000000231 0.000000544 6 7 -0.000000016 -0.000000218 0.000000237 7 7 0.000000265 0.000000154 0.000000820 8 7 -0.000000267 -0.000000164 -0.000000141 9 7 -0.000000369 -0.000001314 -0.000000622 10 6 0.000000046 -0.000000030 0.000001029 11 6 -0.000000026 0.000000017 0.000000629 12 6 -0.000000233 0.000000095 0.000000434 13 6 -0.000000050 0.000000087 -0.000000027 14 6 -0.000000047 0.000000461 -0.000000055 15 6 0.000000135 0.000000391 -0.000000398 16 6 0.000000210 -0.000000011 -0.000000105 17 6 -0.000000128 -0.000000537 -0.000000168 18 6 0.000000097 -0.000000302 -0.000000717 19 6 -0.000000364 -0.000001115 -0.000000544 20 6 -0.000000179 -0.000000637 -0.000000349 21 6 -0.000000258 -0.000000854 -0.000000330 22 6 -0.000000404 -0.000001000 -0.000000416 23 6 -0.000000239 -0.000000974 -0.000000648 24 6 -0.000000147 -0.000000732 -0.000000454 25 6 -0.000000215 -0.000000498 -0.000000470 26 6 0.000000022 0.000000565 0.000000197 27 6 0.000000097 0.000000686 0.000000212 28 6 0.000000308 0.000000813 0.000000415 29 6 0.000000208 0.000001023 0.000000298 30 6 0.000000237 0.000000921 0.000000351 31 6 0.000000323 0.000000555 0.000000542 32 1 0.000000089 -0.000000196 0.000000784 33 1 0.000000208 0.000000316 0.000000763 34 1 0.000000056 0.000000118 -0.000000343 35 1 0.000000044 0.000000244 -0.000000041 36 1 -0.000000256 -0.000000557 -0.000000358 37 1 -0.000000285 -0.000000917 -0.000000392 38 1 -0.000000373 -0.000001225 -0.000000494 39 1 -0.000000238 -0.000000628 -0.000000544 40 1 -0.000000146 -0.000000307 -0.000000372 41 1 0.000000152 0.000000516 0.000000037 42 1 0.000000336 0.000001197 0.000000393 43 1 0.000000306 0.000000990 0.000000455 44 1 0.000000076 0.000000150 0.000000422 45 1 0.000000072 -0.000000158 0.000000174 46 1 -0.000000021 0.000000331 -0.000000420 47 1 0.000000024 0.000000414 -0.000000474 48 1 0.000000100 0.000000594 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000068 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= -1.91D-11 DEPred=-1.55D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.85957498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -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 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.693998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974933 6.691585 2 9 0 -2.003625 10.810993 2.800691 3 9 0 2.378680 9.373284 -0.043544 4 8 0 1.081969 8.428590 4.470357 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112953 10.926792 5.956975 7 7 0 2.706334 12.604624 4.562063 8 7 0 -0.487935 7.381314 6.489933 9 7 0 3.762716 4.214040 11.975190 10 6 0 3.041599 11.794654 5.598162 11 6 0 1.484725 12.195783 4.270863 12 6 0 -0.111029 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454437 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183345 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694992 11.263836 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114480 6.364927 10.059890 22 6 0 0.815815 5.791406 10.910032 23 6 0 2.015229 5.285473 10.389870 24 6 0 2.268819 5.362945 9.014391 25 6 0 1.328928 5.935803 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972495 28 6 0 1.292585 9.728445 0.660361 29 6 0 0.325412 10.512474 0.051784 30 6 0 -0.793239 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993759 11.848196 6.108822 33 1 0 0.841437 12.588989 3.495922 34 1 0 0.910509 7.991736 5.326741 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733397 7.070414 8.955202 37 1 0 -1.028039 6.773284 10.479552 38 1 0 0.624563 5.739818 11.976435 39 1 0 3.197528 4.971915 8.612788 40 1 0 1.520105 5.989997 7.106793 41 1 0 1.956575 8.684918 2.416842 42 1 0 0.447550 10.832055 -0.976958 43 1 0 -1.582529 11.482811 0.372540 44 1 0 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6.328850 9.522844 4.978926 5.913618 18 C 2.540977 6.344313 8.776016 4.075629 5.330351 19 C 8.184338 11.569830 12.251699 7.980689 9.156943 20 C 3.980199 7.628677 9.475723 4.753259 6.040097 21 C 4.696307 8.719652 10.832609 6.077258 7.038135 22 C 6.070203 9.945195 11.629842 6.963834 7.947088 23 C 6.760150 10.211669 11.211531 6.766889 7.989238 24 C 6.292576 9.302960 9.906617 5.608479 7.124731 25 C 4.977727 7.983198 8.967959 4.470126 6.101118 26 C 5.258971 2.373200 3.623438 2.355922 3.014536 27 C 6.417997 3.622421 2.346361 2.645978 3.656090 28 C 7.587220 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943555 5.149045 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984182 6.927346 6.825341 4.780878 3.122297 33 H 6.780883 3.426222 5.023116 4.279755 2.135418 34 H 4.107566 4.777165 5.736215 0.976541 3.221731 35 H 2.841471 2.284073 6.223283 3.354712 4.114179 36 H 2.448494 7.238957 10.602545 6.042804 6.837492 37 H 4.420316 8.730393 11.362275 6.580471 7.292245 38 H 6.767612 10.808259 12.679073 7.986233 8.798267 39 H 7.118224 9.743063 9.745493 5.795163 7.449781 40 H 4.921008 7.362145 7.956827 3.617940 5.598895 41 H 6.556372 4.511176 2.589501 2.246679 3.767642 42 H 8.865997 4.503258 2.593943 5.987685 6.118057 43 H 7.358193 2.554326 4.507151 5.763673 5.444106 44 H 4.150888 2.309996 6.141867 3.358601 2.072825 45 H 3.490243 3.837734 6.765884 2.723381 2.041690 46 H 4.206333 4.649651 5.473414 2.616821 5.170677 47 H 3.463864 4.388757 6.571199 3.937273 5.953895 48 H 4.608620 3.471177 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165243 11.245990 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932381 0.000000 11 C 2.201813 1.320710 5.656392 11.324934 2.084822 12 C 2.429451 3.599286 3.369590 10.038922 3.468087 13 C 3.296252 4.405667 2.967811 10.007299 4.286088 14 C 4.603638 5.889725 2.476342 10.045965 5.720847 15 C 5.732351 6.921330 3.169734 10.357149 6.773211 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012182 8.027278 2.305312 7.756420 7.328323 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230970 10.370661 6.482978 1.162281 9.083442 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527326 8.781624 3.730564 4.829838 7.703881 22 C 7.251727 9.502143 4.874921 3.508114 8.319198 23 C 7.175277 9.381415 5.086049 2.591316 8.147597 24 C 6.350471 8.512142 4.248105 3.509707 7.323571 25 C 5.516697 7.707584 2.867415 4.831875 6.624758 26 C 4.029914 4.367324 4.424534 11.343390 4.657601 27 C 4.405117 4.470041 5.182394 11.512821 4.780401 28 C 5.492100 5.049195 6.531706 12.827141 5.631176 29 C 6.183708 5.512576 7.205238 13.915924 6.307453 30 C 5.923187 5.425262 6.685441 13.785937 6.214371 31 C 4.914948 4.873027 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630576 1.081780 33 H 3.230546 2.148194 6.152334 12.270763 3.145011 34 H 3.233824 5.008837 1.918665 8.161369 4.367767 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880997 8.917277 3.349076 7.712242 8.181609 37 H 6.897185 9.108609 4.071668 5.633649 8.099634 38 H 8.084176 10.316601 5.833856 3.489412 9.120607 39 H 6.609857 8.654934 4.888185 3.492787 7.460700 40 H 5.103479 7.185825 2.519624 5.646647 6.187484 41 H 4.193209 4.530806 4.925960 10.705742 4.579141 42 H 7.131757 6.238978 8.278720 14.917995 7.133574 43 H 6.719498 6.099583 7.445999 14.697896 6.984764 44 H 3.257112 3.959037 4.083496 10.970531 4.115810 45 H 2.513531 4.184655 2.758888 9.213845 3.743954 46 H 5.629800 6.947297 2.986555 9.629683 6.653500 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079518 6.931705 4.176626 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912264 4.670024 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363283 8.961948 8.923802 8.915196 9.256443 20 C 7.376893 5.359680 5.278816 4.930376 5.474306 21 C 8.370734 6.405235 6.525341 6.142855 6.763746 22 C 9.248895 7.484387 7.591485 7.340467 7.878834 23 C 9.245327 7.672715 7.624176 7.538423 7.927537 24 C 8.354851 6.826155 6.591798 6.594009 6.867156 25 C 7.378053 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377259 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121803 5.095515 30 C 4.360858 4.392169 3.848246 4.420255 4.636862 31 C 3.670337 3.108357 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624357 7.623711 33 H 1.081186 2.857923 3.577787 4.862017 5.900521 34 H 4.372484 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872067 4.948581 5.669579 37 H 8.617732 6.560508 6.818317 6.309484 7.041295 38 H 10.089361 8.347540 8.554459 8.272138 8.857640 39 H 8.600597 7.281830 6.932481 7.069982 7.209778 40 H 6.823162 5.136240 4.616777 4.606910 4.785985 41 H 3.998276 3.821014 2.723476 3.860207 3.814027 42 H 5.520426 6.128240 5.434207 6.172838 6.060031 43 H 5.011317 5.073067 4.697480 5.095205 5.350198 44 H 2.725016 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217813 2.780724 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288327 6.759538 27 C 4.869350 7.232395 6.549339 10.522925 7.366383 28 C 6.123720 8.524806 7.901937 11.858108 8.746121 29 C 6.573577 8.983548 8.547985 12.907243 9.543145 30 C 5.868354 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850621 6.606918 11.485194 7.761883 32 H 6.755059 7.924995 7.037809 8.875325 7.129680 33 H 5.723045 7.621162 7.213007 11.279478 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758843 6.901165 42 H 7.638100 10.050518 9.624705 13.925190 10.613751 43 H 6.513481 8.772834 8.661211 13.620064 9.866843 44 H 3.380943 5.136986 5.004850 9.877481 6.125027 45 H 2.551097 3.918053 3.530347 8.123076 4.475491 46 H 2.764023 4.794091 4.184387 8.566094 5.079598 47 H 2.689797 4.480949 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028009 7.919012 6.708074 27 C 8.699072 9.606967 9.361174 8.138785 7.053642 28 C 10.081876 10.990148 10.720334 9.476309 8.415469 29 C 10.842409 11.850339 11.706966 10.517737 9.375586 30 C 10.324191 11.431945 11.451328 10.356729 9.125755 31 C 8.970240 10.101694 10.182173 9.139725 7.877107 32 H 7.909160 8.356773 8.081540 7.312745 6.805671 33 H 9.096065 10.058669 10.111659 9.203621 8.147050 34 H 5.108797 6.001963 5.846328 4.728035 3.535704 35 H 6.800747 8.070121 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251534 9.044779 8.667690 7.393285 6.409449 42 H 11.919862 12.916822 12.744684 11.534957 10.414684 43 H 11.054079 12.214045 12.316565 11.267974 10.004388 44 H 7.091768 8.249175 8.559223 7.780412 6.544207 45 H 5.418971 6.519015 6.815088 6.093758 4.902945 46 H 6.434928 7.421301 7.300130 6.144277 4.914794 47 H 6.773290 7.928654 8.083770 7.120470 5.809599 48 H 7.826723 8.928720 8.928244 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615750 6.440140 7.206152 7.217670 33 H 3.136269 3.644284 4.052981 4.054662 3.593207 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294990 8.308512 9.595730 10.023719 9.207847 37 H 8.336903 9.143967 10.513553 11.160274 10.517650 38 H 10.053596 10.631720 12.017027 12.847764 12.383281 39 H 8.141675 8.176621 9.460152 10.594226 10.575116 40 H 5.886785 6.115943 7.455484 8.464823 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978564 4.044925 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321233 3.652124 4.734628 5.440585 5.223460 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925205 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999036 4.948879 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728328 8.546218 5.224233 5.204019 37 H 9.140575 8.371169 9.278386 5.638622 6.814373 38 H 11.037117 9.115517 10.903086 7.026474 8.939477 39 H 9.435249 7.361187 9.473821 5.014766 8.079272 40 H 7.117529 6.436879 7.552859 2.747208 5.623713 41 H 3.368710 5.271353 4.201156 3.168954 4.519356 42 H 3.389585 7.988517 4.821682 6.929528 6.058658 43 H 2.135534 8.008335 4.105455 6.553392 4.570350 44 H 2.801734 5.152644 2.686786 3.638924 2.562765 45 H 4.102391 4.592399 3.791105 2.551827 3.022912 46 H 4.247165 7.396651 6.232328 2.647492 3.061983 47 H 4.426495 8.581573 6.823096 3.881607 2.514063 48 H 3.065148 7.872430 5.721165 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807359 10.091268 7.329127 5.426670 42 H 11.086756 12.243472 13.919504 11.570084 9.483824 43 H 9.718839 11.164175 13.134063 11.538734 9.227541 44 H 6.028007 7.105937 9.058807 8.293861 6.098474 45 H 4.823541 5.523785 7.339829 6.663873 4.587482 46 H 5.805570 6.870566 8.446508 6.371686 4.036150 47 H 5.371649 6.958662 8.857621 7.540009 5.153672 48 H 6.700749 8.106607 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523608 0.000000 45 H 4.562913 7.192733 6.079797 1.772981 0.000000 46 H 3.491013 6.396255 6.058948 4.762475 4.400700 47 H 4.892259 6.873383 5.985403 4.909550 4.820880 48 H 3.550007 5.132243 4.546223 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898329942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000027 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 -0.000000226 -0.000000034 2 9 0.000000086 0.000000591 0.000000288 3 9 0.000000191 0.000001006 0.000000287 4 8 0.000000069 0.000000234 -0.000000362 5 7 -0.000000112 -0.000000094 0.000000479 6 7 0.000000039 -0.000000026 0.000000791 7 7 0.000000007 0.000000131 0.000000816 8 7 0.000000017 -0.000000147 -0.000000347 9 7 -0.000000432 -0.000001257 -0.000000667 10 6 0.000000099 -0.000000233 0.000000505 11 6 0.000000253 0.000000299 0.000000859 12 6 0.000000341 0.000000067 0.000000244 13 6 0.000000183 0.000000442 0.000000225 14 6 0.000000119 0.000000016 -0.000000141 15 6 -0.000000010 0.000000427 -0.000000278 16 6 -0.000000213 -0.000000057 -0.000000248 17 6 -0.000000130 -0.000000315 -0.000000494 18 6 -0.000000275 -0.000000495 -0.000000001 19 6 -0.000000334 -0.000001160 -0.000000620 20 6 -0.000000211 -0.000000537 -0.000000485 21 6 -0.000000250 -0.000000830 -0.000000505 22 6 -0.000000199 -0.000001047 -0.000000551 23 6 -0.000000372 -0.000000922 -0.000000409 24 6 -0.000000357 -0.000000656 -0.000000543 25 6 -0.000000163 -0.000000549 -0.000000377 26 6 0.000000284 0.000000446 0.000000197 27 6 0.000000223 0.000000566 0.000000179 28 6 0.000000194 0.000000901 0.000000118 29 6 0.000000377 0.000000979 0.000000420 30 6 0.000000280 0.000000865 0.000000419 31 6 0.000000094 0.000000719 0.000000074 32 1 0.000000043 -0.000000208 0.000000779 33 1 0.000000194 0.000000374 0.000000794 34 1 -0.000000069 -0.000000120 0.000000228 35 1 0.000000102 0.000000358 -0.000000021 36 1 -0.000000158 -0.000000593 -0.000000419 37 1 -0.000000274 -0.000000873 -0.000000369 38 1 -0.000000359 -0.000001204 -0.000000510 39 1 -0.000000213 -0.000000663 -0.000000511 40 1 -0.000000122 -0.000000350 -0.000000441 41 1 0.000000127 0.000000529 0.000000161 42 1 0.000000354 0.000001172 0.000000466 43 1 0.000000294 0.000000984 0.000000462 44 1 0.000000120 0.000000133 0.000000426 45 1 -0.000000041 -0.000000062 0.000000326 46 1 0.000000073 0.000000385 -0.000000406 47 1 0.000000038 0.000000384 -0.000000504 48 1 0.000000119 0.000000615 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000061 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.82D-12 DEPred=-1.69D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.36314255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03481 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000014 0.000004 NO Predicted change in Energy=-7.638596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691587 2 9 0 -2.003627 10.810987 2.800685 3 9 0 2.378693 9.373293 -0.043533 4 8 0 1.081967 8.428587 4.470359 5 7 0 1.113421 11.198615 5.093703 6 7 0 2.112953 10.926789 5.956970 7 7 0 2.706320 12.604633 4.562066 8 7 0 -0.487938 7.381309 6.489930 9 7 0 3.762718 4.214040 11.975183 10 6 0 3.041596 11.794653 5.598155 11 6 0 1.484710 12.195792 4.270873 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351453 8.339801 4.376190 15 6 0 -1.360904 7.115038 3.454435 16 6 0 -1.473504 7.892412 5.806009 17 6 0 -2.183346 7.278051 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979418 4.694992 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114469 6.364948 10.059891 22 6 0 0.815827 5.791427 10.910033 23 6 0 2.015229 5.285473 10.389866 24 6 0 2.268807 5.362923 9.014384 25 6 0 1.328916 5.935781 8.172655 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180771 9.295844 1.972501 28 6 0 1.292594 9.728450 0.660368 29 6 0 0.325422 10.512477 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993759 11.848194 6.108808 33 1 0 0.841415 12.589004 3.495941 34 1 0 0.910507 7.991733 5.326743 35 1 0 -2.211841 8.971956 4.139193 36 1 0 -2.733396 7.070419 8.955205 37 1 0 -1.028019 6.773324 10.479556 38 1 0 0.624585 5.739856 11.976438 39 1 0 3.197508 4.971876 8.612778 40 1 0 1.520084 5.989958 7.106784 41 1 0 1.956580 8.684925 2.416851 42 1 0 0.447563 10.832060 -0.976953 43 1 0 -1.582524 11.482807 0.372537 44 1 0 -0.939806 11.085915 4.832634 45 1 0 -0.256299 10.108682 6.144615 46 1 0 -0.477081 6.499358 3.636591 47 1 0 -2.252740 6.509390 3.634592 48 1 0 -1.361425 7.422662 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790531 0.000000 5 N 5.437626 3.888981 5.596777 2.839472 0.000000 6 N 5.918184 5.188620 6.204031 3.084470 1.348401 7 N 7.623478 5.338842 5.635640 4.481773 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368710 9 N 9.343694 12.686286 13.152299 9.015055 10.156665 10 C 7.200604 5.852154 6.175036 4.054932 2.080286 11 C 6.592672 4.030836 5.232572 3.793921 1.345090 12 C 4.083419 3.011657 5.823213 2.419772 1.444008 13 C 4.031017 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713130 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222686 7.158881 2.932896 4.257997 17 C 1.713459 6.328851 9.522844 4.978924 5.913611 18 C 2.540977 6.344314 8.776014 4.075626 5.330348 19 C 8.184337 11.569829 12.251687 7.980683 9.156939 20 C 3.980199 7.628677 9.475718 4.753254 6.040093 21 C 4.696307 8.719647 10.832598 6.077247 7.038115 22 C 6.070203 9.945190 11.629829 6.963823 7.947070 23 C 6.760149 10.211669 11.211521 6.766883 7.989234 24 C 6.292574 9.302964 9.906614 5.608480 7.124743 25 C 4.977725 7.983203 8.967958 4.470130 6.101132 26 C 5.258972 2.373201 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645976 3.656087 28 C 7.587223 4.076509 1.342097 4.031134 4.674179 29 C 7.832240 3.615248 2.350053 4.943554 5.149042 30 C 6.917968 2.342494 3.607040 4.794257 4.712975 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984183 6.927346 6.825311 4.780874 3.122297 33 H 6.780873 3.426222 5.023137 4.279770 2.135418 34 H 4.107566 4.777168 5.736213 0.976541 3.221735 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448495 7.238958 10.602545 6.042802 6.837484 37 H 4.420317 8.730383 11.362259 6.580455 7.292213 38 H 6.767612 10.808251 12.679056 7.986219 8.798241 39 H 7.118222 9.743071 9.745494 5.795170 7.449804 40 H 4.921006 7.362156 7.956833 3.617954 5.598926 41 H 6.556372 4.511176 2.589502 2.246676 3.767638 42 H 8.866001 4.503258 2.593942 5.987684 6.118054 43 H 7.358196 2.554325 4.507150 5.763673 5.444107 44 H 4.150880 2.310003 6.141866 3.358601 2.072824 45 H 3.490237 3.837741 6.765882 2.723382 2.041691 46 H 4.206341 4.649647 5.473414 2.616815 5.170675 47 H 3.463873 4.388757 6.571204 3.937270 5.953896 48 H 4.608625 3.471173 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418961 0.000000 9 N 9.165240 11.245992 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932382 0.000000 11 C 2.201813 1.320710 5.656395 11.324932 2.084822 12 C 2.429452 3.599285 3.369589 10.038915 3.468086 13 C 3.296248 4.405667 2.967810 10.007293 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169732 10.357145 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012180 8.027272 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230967 10.370663 6.482976 1.162281 9.083443 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527309 8.781605 3.730561 4.829838 7.703864 22 C 7.251710 9.502127 4.874919 3.508114 8.319183 23 C 7.175275 9.381416 5.086047 2.591316 8.147598 24 C 6.350486 8.512163 4.248105 3.509706 7.323590 25 C 5.516714 7.707605 2.867416 4.831874 6.624780 26 C 4.029906 4.367321 4.424533 11.343383 4.657592 27 C 4.405103 4.470037 5.182393 11.512812 4.780385 28 C 5.492085 5.049187 6.531705 12.827131 5.631158 29 C 6.183696 5.512567 7.205237 13.915914 6.307437 30 C 5.923181 5.425256 6.685441 13.785931 6.214361 31 C 4.914945 4.873024 5.359981 12.565624 5.439391 32 H 2.099875 2.149909 6.339079 9.630579 1.081780 33 H 3.230547 2.148194 6.152336 12.270761 3.145010 34 H 3.233824 5.008844 1.918664 8.161362 4.367769 35 H 5.082276 6.128905 3.320838 10.942388 6.139608 36 H 6.880995 8.917270 3.349076 7.712241 8.181607 37 H 6.897156 9.108575 4.071664 5.633649 8.099604 38 H 8.084151 10.316574 5.833853 3.489413 9.120581 39 H 6.609883 8.654970 4.888186 3.492786 7.460734 40 H 5.103514 7.185866 2.519627 5.646646 6.187523 41 H 4.193191 4.530802 4.925958 10.705730 4.579123 42 H 7.131745 6.238968 8.278719 14.917985 7.133557 43 H 6.719494 6.099577 7.446000 14.697891 6.984756 44 H 3.257114 3.959034 4.083493 10.970525 4.115810 45 H 2.513536 4.184655 2.758888 9.213839 3.743958 46 H 5.629793 6.947296 2.986554 9.629678 6.653493 47 H 6.630696 7.912299 3.468101 10.536595 7.734312 48 H 6.079514 6.931705 4.176625 11.319177 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880320 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812765 3.912265 4.670029 18 C 6.663248 4.379510 4.266000 3.667915 4.343604 19 C 10.363282 8.961942 8.923797 8.915193 9.256439 20 C 7.376891 5.359674 5.278811 4.930374 5.474305 21 C 8.370713 6.405217 6.525330 6.142851 6.763747 22 C 9.248878 7.484371 7.591475 7.340464 7.878835 23 C 9.245326 7.672709 7.624171 7.538420 7.927534 24 C 8.354867 6.826160 6.591800 6.594007 6.867149 25 C 7.378070 5.627197 5.336127 5.232288 5.557642 26 C 3.298287 2.514118 1.523572 2.534599 2.995492 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080355 4.350369 5.121805 5.095517 30 C 4.360859 4.392171 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577795 4.862020 5.900529 34 H 4.372492 2.655412 1.921994 2.478138 3.071390 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124336 5.740307 5.872065 4.948582 5.669585 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089334 8.347518 8.554446 8.272134 8.857642 39 H 8.600626 7.281842 6.932487 7.069982 7.209769 40 H 6.823197 5.136260 4.616788 4.606911 4.785974 41 H 3.998281 3.821010 2.723475 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060033 43 H 5.011317 5.073070 4.697481 5.095206 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549337 10.522916 7.366378 28 C 6.123721 8.524806 7.901936 11.858098 8.746116 29 C 6.573579 8.983548 8.547984 12.907235 9.543141 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526732 6.850621 6.606918 11.485190 7.761881 32 H 6.755062 7.924996 7.037812 8.875328 7.129684 33 H 5.723045 7.621151 7.213003 11.279476 8.074443 34 H 2.433736 4.182066 3.166855 7.099148 3.777694 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758832 6.901158 42 H 7.638102 10.050519 9.624704 13.925181 10.613747 43 H 6.513482 8.772835 8.661211 13.620060 9.866842 44 H 3.380940 5.136978 5.004844 9.877474 6.125020 45 H 2.551098 3.918045 3.530342 8.123070 4.475485 46 H 2.764025 4.794098 4.184390 8.566090 5.079598 47 H 2.689797 4.480955 4.392636 9.427237 5.577713 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074296 9.028004 7.919013 6.708077 27 C 8.699061 9.606955 9.361166 8.138783 7.053642 28 C 10.081865 10.990136 10.720326 9.476307 8.415469 29 C 10.842399 11.850328 11.706959 10.517736 9.375587 30 C 10.324182 11.431936 11.451323 10.356730 9.125757 31 C 8.970232 10.101686 10.182169 9.139727 7.877110 32 H 7.909145 8.356760 8.081544 7.312768 6.805695 33 H 9.096044 10.058651 10.111657 9.203635 8.147066 34 H 5.108786 6.001952 5.846322 4.728035 3.535707 35 H 6.800744 8.070118 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044765 8.667680 7.393282 6.409448 42 H 11.919852 12.916811 12.744677 11.534955 10.414684 43 H 11.054071 12.214038 12.316561 11.267975 10.004391 44 H 7.091750 8.249159 8.559217 7.780416 6.544213 45 H 5.418952 6.518999 6.815082 6.093764 4.902954 46 H 6.434931 7.421303 7.300127 6.144269 4.914786 47 H 6.773295 7.928658 8.083766 7.120459 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615730 6.440116 7.206131 7.217657 33 H 3.136282 3.644302 4.053000 4.054677 3.593217 34 H 3.193805 3.608973 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294989 8.308511 9.595730 10.023720 9.207848 37 H 8.336888 9.143951 10.513537 11.160260 10.517637 38 H 10.053582 10.631704 12.017011 12.847750 12.383269 39 H 8.141680 8.176625 9.460154 10.594228 10.575120 40 H 5.886795 6.115952 7.455491 8.464830 8.307017 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652122 4.734626 5.440583 5.223457 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999036 4.948890 0.000000 35 H 2.827373 7.117696 4.776943 3.481403 0.000000 36 H 7.848137 8.728329 8.546204 5.224230 5.204021 37 H 9.140562 8.371141 9.278351 5.638607 6.814368 38 H 11.037106 9.115493 10.903057 7.026460 8.939473 39 H 9.435255 7.361224 9.473850 5.014772 8.079273 40 H 7.117538 6.436921 7.552892 2.747222 5.623715 41 H 3.368710 5.271329 4.201174 3.168951 4.519356 42 H 3.389584 7.988494 4.821696 6.929527 6.058660 43 H 2.135534 8.008324 4.105461 6.553393 4.570352 44 H 2.801738 5.152646 2.686778 3.638924 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022914 46 H 4.247161 7.396642 6.232335 2.647489 3.061983 47 H 4.426496 8.581569 6.823103 3.881604 2.514066 48 H 3.065147 7.872423 5.721175 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457602 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761948 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807341 10.091250 7.329129 5.426678 42 H 11.086757 12.243458 13.919490 11.570085 9.483830 43 H 9.718841 11.164163 13.134052 11.538739 9.227548 44 H 6.027998 7.105909 9.058785 8.293873 6.098491 45 H 4.823533 5.523756 7.339806 6.663887 4.587504 46 H 5.805577 6.870572 8.446512 6.371675 4.036136 47 H 5.371657 6.958673 8.857628 7.539993 5.153652 48 H 6.700753 8.106610 9.918253 8.081823 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491013 6.396253 6.058945 4.762472 4.400699 47 H 4.892262 6.873388 5.985405 4.909550 4.820882 48 H 3.550012 5.132247 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900658837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000096 -0.000000377 2 9 0.000000231 0.000000521 0.000000357 3 9 0.000000311 0.000000939 0.000000226 4 8 0.000000021 0.000000098 0.000000288 5 7 0.000000186 0.000000167 0.000000532 6 7 0.000000063 -0.000000203 0.000000385 7 7 0.000000185 0.000000111 0.000000834 8 7 -0.000000175 -0.000000174 -0.000000161 9 7 -0.000000408 -0.000001287 -0.000000653 10 6 0.000000037 -0.000000048 0.000000908 11 6 0.000000084 0.000000106 0.000000648 12 6 -0.000000098 0.000000053 0.000000385 13 6 0.000000028 0.000000155 0.000000045 14 6 -0.000000001 0.000000382 -0.000000080 15 6 0.000000102 0.000000409 -0.000000381 16 6 0.000000138 -0.000000001 -0.000000172 17 6 -0.000000117 -0.000000494 -0.000000257 18 6 -0.000000041 -0.000000352 -0.000000513 19 6 -0.000000179 -0.000001232 -0.000000407 20 6 -0.000000200 -0.000000609 -0.000000356 21 6 -0.000000270 -0.000000840 -0.000000426 22 6 -0.000000477 -0.000000967 -0.000000403 23 6 -0.000000333 -0.000000927 -0.000000632 24 6 -0.000000157 -0.000000706 -0.000000607 25 6 -0.000000242 -0.000000485 -0.000000458 26 6 0.000000048 0.000000555 0.000000187 27 6 0.000000153 0.000000653 0.000000176 28 6 0.000000272 0.000000845 0.000000336 29 6 0.000000238 0.000001007 0.000000332 30 6 0.000000261 0.000000902 0.000000360 31 6 0.000000278 0.000000603 0.000000421 32 1 0.000000062 -0.000000202 0.000000782 33 1 0.000000194 0.000000332 0.000000758 34 1 0.000000025 0.000000106 -0.000000274 35 1 0.000000053 0.000000282 -0.000000048 36 1 -0.000000216 -0.000000560 -0.000000395 37 1 -0.000000267 -0.000000922 -0.000000390 38 1 -0.000000359 -0.000001237 -0.000000475 39 1 -0.000000203 -0.000000643 -0.000000523 40 1 -0.000000134 -0.000000312 -0.000000382 41 1 0.000000143 0.000000522 0.000000064 42 1 0.000000339 0.000001191 0.000000410 43 1 0.000000304 0.000000989 0.000000462 44 1 0.000000075 0.000000156 0.000000403 45 1 0.000000034 -0.000000135 0.000000227 46 1 0.000000006 0.000000341 -0.000000412 47 1 0.000000023 0.000000407 -0.000000476 48 1 0.000000104 0.000000595 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000053 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= -4.55D-12 DEPred=-7.64D-12 R= 5.95D-01 Trust test= 5.95D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.69653735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 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D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.272467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003624 10.810995 2.800691 3 9 0 2.378677 9.373278 -0.043546 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113429 11.198615 5.093698 6 7 0 2.112952 10.926795 5.956978 7 7 0 2.706340 12.604620 4.562060 8 7 0 -0.487935 7.381317 6.489934 9 7 0 3.762717 4.214040 11.975189 10 6 0 3.041601 11.794653 5.598164 11 6 0 1.484731 12.195780 4.270859 12 6 0 -0.111028 10.433434 5.112739 13 6 0 -0.055894 9.193768 4.179898 14 6 0 -1.351453 8.339807 4.376193 15 6 0 -1.360909 7.115043 3.454439 16 6 0 -1.473501 7.892418 5.806012 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863624 7.033495 7.768710 19 6 0 2.979417 4.694992 11.263835 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114486 6.364915 10.059889 22 6 0 0.815810 5.791394 10.910031 23 6 0 2.015229 5.285473 10.389870 24 6 0 2.268824 5.362957 9.014392 25 6 0 1.328933 5.935815 8.172663 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180764 9.295838 1.972495 28 6 0 1.292583 9.728441 0.660360 29 6 0 0.325411 10.512470 0.051783 30 6 0 -0.793240 10.871530 0.796050 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993759 11.848197 6.108826 33 1 0 0.841446 12.588983 3.495915 34 1 0 0.910508 7.991738 5.326742 35 1 0 -2.211840 8.971963 4.139198 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028050 6.773263 10.479551 38 1 0 0.624554 5.739796 11.976432 39 1 0 3.197538 4.971937 8.612790 40 1 0 1.520114 5.990018 7.106796 41 1 0 1.956573 8.684916 2.416841 42 1 0 0.447548 10.832051 -0.976959 43 1 0 -1.582530 11.482810 0.372539 44 1 0 -0.939800 11.085923 4.832630 45 1 0 -0.256294 10.108689 6.144612 46 1 0 -0.477088 6.499360 3.636594 47 1 0 -2.252748 6.509400 3.634598 48 1 0 -1.361431 7.422666 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790534 0.000000 5 N 5.437633 3.888978 5.596783 2.839467 0.000000 6 N 5.918185 5.188618 6.204056 3.084476 1.348401 7 N 7.623486 5.338845 5.635649 4.481764 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152311 9.015062 10.156669 10 C 7.200607 5.852156 6.175064 4.054933 2.080287 11 C 6.592683 4.030837 5.232566 3.793907 1.345090 12 C 4.083426 3.011650 5.823215 2.419771 1.444009 13 C 4.031019 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713122 3.807956 5.596429 2.953836 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257997 17 C 1.713459 6.328852 9.522844 4.978926 5.913621 18 C 2.540977 6.344314 8.776015 4.075629 5.330352 19 C 8.184338 11.569831 12.251698 7.980689 9.156943 20 C 3.980199 7.628678 9.475722 4.753259 6.040098 21 C 4.696307 8.719657 10.832612 6.077262 7.038144 22 C 6.070202 9.945199 11.629844 6.963837 7.947096 23 C 6.760150 10.211670 11.211530 6.766889 7.989238 24 C 6.292577 9.302957 9.906613 5.608474 7.124723 25 C 4.977727 7.983195 8.967954 4.470121 6.101109 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645978 3.656091 28 C 7.587220 4.076508 1.342097 4.031136 4.674184 29 C 7.832237 3.615248 2.350053 4.943556 5.149046 30 C 6.917966 2.342494 3.607040 4.794257 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984183 6.927348 6.825349 4.780879 3.122297 33 H 6.780888 3.426222 5.023109 4.279750 2.135418 34 H 4.107566 4.777165 5.736215 0.976541 3.221730 35 H 2.841471 2.284074 6.223282 3.354712 4.114179 36 H 2.448494 7.238959 10.602545 6.042805 6.837495 37 H 4.420316 8.730402 11.362281 6.580477 7.292262 38 H 6.767612 10.808265 12.679078 7.986238 8.798280 39 H 7.118224 9.743058 9.745485 5.795156 7.449767 40 H 4.921009 7.362139 7.956818 3.617929 5.598878 41 H 6.556371 4.511176 2.589501 2.246679 3.767643 42 H 8.865997 4.503258 2.593942 5.987685 6.118059 43 H 7.358194 2.554326 4.507151 5.763673 5.444107 44 H 4.150892 2.309996 6.141867 3.358601 2.072826 45 H 3.490246 3.837734 6.765884 2.723381 2.041690 46 H 4.206332 4.649650 5.473411 2.616821 5.170677 47 H 3.463861 4.388757 6.571197 3.937273 5.953895 48 H 4.608618 3.471176 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165242 11.245988 7.628087 0.000000 10 C 1.320725 1.357187 5.721050 9.932379 0.000000 11 C 2.201813 1.320710 5.656391 11.324932 2.084822 12 C 2.429451 3.599286 3.369591 10.038923 3.468087 13 C 3.296254 4.405666 2.967812 10.007299 4.286088 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921329 3.169734 10.357150 6.773212 16 C 4.700306 6.420539 1.303961 8.888599 5.971330 17 C 6.012183 8.027280 2.305312 7.756420 7.328325 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230969 10.370659 6.482978 1.162281 9.083440 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527335 8.781634 3.730565 4.829838 7.703890 22 C 7.251734 9.502151 4.874922 3.508114 8.319206 23 C 7.175276 9.381413 5.086049 2.591316 8.147595 24 C 6.350462 8.512130 4.248104 3.509707 7.323559 25 C 5.516686 7.707572 2.867414 4.831875 6.624746 26 C 4.029917 4.367324 4.424534 11.343390 4.657604 27 C 4.405123 4.470041 5.182394 11.512821 4.780405 28 C 5.492106 5.049196 6.531705 12.827141 5.631182 29 C 6.183713 5.512578 7.205238 13.915923 6.307458 30 C 5.923191 5.425264 6.685441 13.785938 6.214375 31 C 4.914951 4.873028 5.359981 12.565630 5.439400 32 H 2.099875 2.149909 6.339073 9.630574 1.081780 33 H 3.230546 2.148194 6.152333 12.270762 3.145011 34 H 3.233826 5.008835 1.918665 8.161369 4.367767 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880999 8.917280 3.349076 7.712243 8.181611 37 H 6.897201 9.108627 4.071670 5.633649 8.099651 38 H 8.084189 10.316615 5.833857 3.489412 9.120620 39 H 6.609841 8.654914 4.888184 3.492787 7.460680 40 H 5.103460 7.185803 2.519622 5.646647 6.187462 41 H 4.193215 4.530805 4.925959 10.705742 4.579145 42 H 7.131763 6.238981 8.278719 14.917995 7.133580 43 H 6.719501 6.099585 7.445999 14.697897 6.984768 44 H 3.257111 3.959038 4.083497 10.970533 4.115810 45 H 2.513529 4.184655 2.758889 9.213847 3.743953 46 H 5.629803 6.947295 2.986556 9.629683 6.653500 47 H 6.630699 7.912297 3.468104 10.536601 7.734315 48 H 6.079520 6.931704 4.176627 11.319181 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912264 4.670023 18 C 6.663252 4.379517 4.266003 3.667915 4.343602 19 C 10.363282 8.961950 8.923803 8.915196 9.256444 20 C 7.376894 5.359681 5.278816 4.930376 5.474305 21 C 8.370743 6.405243 6.525345 6.142856 6.763744 22 C 9.248904 7.484394 7.591489 7.340468 7.878833 23 C 9.245327 7.672716 7.624177 7.538423 7.927537 24 C 8.354841 6.826150 6.591795 6.594007 6.867158 25 C 7.378043 5.627184 5.336120 5.232288 5.557650 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581060 2.532266 3.619929 3.662257 28 C 4.377258 4.721316 3.806759 4.767247 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095513 30 C 4.360859 4.392169 3.848246 4.420254 4.636861 31 C 3.670337 3.108357 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577784 4.862015 5.900518 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124350 5.740318 5.872069 4.948581 5.669577 37 H 8.617750 6.560522 6.818325 6.309487 7.041293 38 H 10.089375 8.347550 8.554465 8.272140 8.857637 39 H 8.600580 7.281821 6.932475 7.069980 7.209780 40 H 6.823142 5.136227 4.616768 4.606908 4.785989 41 H 3.998272 3.821015 2.723476 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172837 6.060029 43 H 5.011319 5.073067 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485032 3.717403 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232395 6.549339 10.522925 7.366383 28 C 6.123719 8.524806 7.901937 11.858107 8.746120 29 C 6.573577 8.983548 8.547985 12.907243 9.543145 30 C 5.868355 8.212474 7.959489 12.726236 9.090408 31 C 4.526732 6.850623 6.606919 11.485195 7.761883 32 H 6.755058 7.924995 7.037808 8.875322 7.129679 33 H 5.723046 7.621166 7.213009 11.279477 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728261 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129846 6.270822 9.758842 6.901164 42 H 7.638100 10.050519 9.624705 13.925189 10.613751 43 H 6.513481 8.772835 8.661212 13.620065 9.866844 44 H 3.380944 5.136990 5.004853 9.877483 6.125029 45 H 2.551098 3.918057 3.530350 8.123078 4.475493 46 H 2.764023 4.794090 4.184387 8.566094 5.079598 47 H 2.689797 4.480946 4.392633 9.427241 5.577713 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074309 9.028009 7.919008 6.708070 27 C 8.699076 9.606970 9.361173 8.138781 7.053637 28 C 10.081879 10.990151 10.720334 9.476305 8.415464 29 C 10.842412 11.850342 11.706965 10.517733 9.375582 30 C 10.324195 11.431948 11.451328 10.356726 9.125751 31 C 8.970244 10.101698 10.182173 9.139722 7.877103 32 H 7.909169 8.356781 8.081538 7.312732 6.805658 33 H 9.096075 10.058677 10.111659 9.203611 8.147041 34 H 5.108800 6.001966 5.846327 4.728031 3.535699 35 H 6.800748 8.070122 8.398168 7.541140 6.166370 36 H 2.928611 4.249015 5.271977 5.285938 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251537 9.044782 8.667690 7.393280 6.409444 42 H 11.919866 12.916825 12.744683 11.534953 10.414680 43 H 11.054083 12.214049 12.316565 11.267970 10.004385 44 H 7.091777 8.249182 8.559225 7.780408 6.544203 45 H 5.418981 6.519024 6.815090 6.093754 4.902940 46 H 6.434925 7.421299 7.300130 6.144279 4.914796 47 H 6.773286 7.928651 8.083769 7.120473 5.809602 48 H 7.826722 8.928719 8.928244 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615756 6.440147 7.206158 7.217675 33 H 3.136264 3.644277 4.052974 4.054657 3.593204 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098465 36 H 7.294991 8.308512 9.595730 10.023719 9.207848 37 H 8.336910 9.143973 10.513559 11.160281 10.517657 38 H 10.053601 10.631725 12.017032 12.847769 12.383287 39 H 8.141668 8.176614 9.460144 10.594219 10.575109 40 H 5.886776 6.115934 7.455475 8.464816 8.307002 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922817 4.978565 4.044925 45 H 3.459631 4.486917 5.711447 6.133839 5.429305 46 H 3.321232 3.652122 4.734625 5.440582 5.223459 47 H 4.004869 4.723963 5.637171 5.958863 5.405155 48 H 2.663112 3.187373 3.925204 4.234866 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999036 4.948875 0.000000 35 H 2.827373 7.117698 4.776945 3.481402 0.000000 36 H 7.848138 8.728329 8.546224 5.224233 5.204019 37 H 9.140583 8.371186 9.278404 5.638628 6.814376 38 H 11.037123 9.115531 10.903100 7.026478 8.939479 39 H 9.435243 7.361165 9.473805 5.014760 8.079270 40 H 7.117521 6.436856 7.552840 2.747197 5.623710 41 H 3.368710 5.271359 4.201149 3.168954 4.519355 42 H 3.389585 7.988524 4.821678 6.929528 6.058658 43 H 2.135534 8.008339 4.105454 6.553392 4.570350 44 H 2.801734 5.152644 2.686788 3.638924 2.562765 45 H 4.102391 4.592398 3.791106 2.551827 3.022911 46 H 4.247164 7.396652 6.232322 2.647493 3.061983 47 H 4.426494 8.581574 6.823094 3.881606 2.514063 48 H 3.065147 7.872433 5.721161 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306546 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761956 4.299080 4.957620 2.473511 0.000000 41 H 8.206863 8.807365 10.091273 7.329119 5.426661 42 H 11.086756 12.243479 13.919509 11.570076 9.483817 43 H 9.718840 11.164182 13.134069 11.538728 9.227534 44 H 6.028011 7.105951 9.058818 8.293853 6.098463 45 H 4.823545 5.523801 7.339840 6.663864 4.587470 46 H 5.805568 6.870563 8.446505 6.371689 4.036155 47 H 5.371646 6.958655 8.857616 7.540013 5.153678 48 H 6.700747 8.106605 9.918250 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523608 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491011 6.396252 6.058947 4.762475 4.400700 47 H 4.892257 6.873381 5.985402 4.909550 4.820880 48 H 3.550006 5.132241 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897721680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3143 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000229 -0.000000038 2 9 0.000000107 0.000000583 0.000000265 3 9 0.000000219 0.000000999 0.000000270 4 8 0.000000042 0.000000203 -0.000000290 5 7 -0.000000137 -0.000000150 0.000000568 6 7 0.000000085 -0.000000003 0.000000730 7 7 0.000000098 0.000000094 0.000000902 8 7 -0.000000003 -0.000000113 -0.000000432 9 7 -0.000000437 -0.000001250 -0.000000673 10 6 0.000000064 -0.000000202 0.000000484 11 6 0.000000233 0.000000322 0.000000817 12 6 0.000000346 0.000000068 0.000000255 13 6 0.000000167 0.000000400 0.000000204 14 6 0.000000089 0.000000049 -0.000000130 15 6 -0.000000012 0.000000427 -0.000000277 16 6 -0.000000114 -0.000000089 -0.000000213 17 6 -0.000000228 -0.000000290 -0.000000488 18 6 -0.000000259 -0.000000481 -0.000000077 19 6 -0.000000399 -0.000001127 -0.000000676 20 6 -0.000000202 -0.000000556 -0.000000402 21 6 -0.000000261 -0.000000834 -0.000000460 22 6 -0.000000163 -0.000001064 -0.000000564 23 6 -0.000000337 -0.000000937 -0.000000396 24 6 -0.000000330 -0.000000677 -0.000000472 25 6 -0.000000103 -0.000000572 -0.000000415 26 6 0.000000292 0.000000463 0.000000163 27 6 0.000000195 0.000000575 0.000000200 28 6 0.000000208 0.000000878 0.000000171 29 6 0.000000362 0.000000991 0.000000398 30 6 0.000000254 0.000000867 0.000000448 31 6 0.000000106 0.000000708 0.000000120 32 1 0.000000022 -0.000000213 0.000000770 33 1 0.000000159 0.000000393 0.000000761 34 1 -0.000000041 -0.000000080 0.000000148 35 1 0.000000107 0.000000345 -0.000000018 36 1 -0.000000159 -0.000000596 -0.000000394 37 1 -0.000000267 -0.000000869 -0.000000379 38 1 -0.000000357 -0.000001198 -0.000000515 39 1 -0.000000235 -0.000000658 -0.000000509 40 1 -0.000000135 -0.000000346 -0.000000446 41 1 0.000000127 0.000000533 0.000000154 42 1 0.000000358 0.000001179 0.000000446 43 1 0.000000292 0.000000987 0.000000458 44 1 0.000000113 0.000000140 0.000000414 45 1 -0.000000045 -0.000000050 0.000000329 46 1 0.000000068 0.000000384 -0.000000407 47 1 0.000000046 0.000000386 -0.000000506 48 1 0.000000119 0.000000608 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000463 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 0.000000057 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= 1.68D-11 DEPred=-1.27D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.51680161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 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1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.790607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003627 10.810988 2.800685 3 9 0 2.378691 9.373291 -0.043534 4 8 0 1.081966 8.428587 4.470359 5 7 0 1.113422 11.198614 5.093703 6 7 0 2.112953 10.926788 5.956972 7 7 0 2.706325 12.604628 4.562065 8 7 0 -0.487939 7.381310 6.489931 9 7 0 3.762720 4.214042 11.975183 10 6 0 3.041597 11.794650 5.598157 11 6 0 1.484714 12.195790 4.270872 12 6 0 -0.111032 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351454 8.339802 4.376191 15 6 0 -1.360906 7.115039 3.454435 16 6 0 -1.473505 7.892412 5.806009 17 6 0 -2.183347 7.278050 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979419 4.694994 11.263830 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114472 6.364942 10.059890 22 6 0 0.815824 5.791422 10.910032 23 6 0 2.015230 5.285474 10.389866 24 6 0 2.268811 5.362931 9.014384 25 6 0 1.328920 5.935789 8.172656 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972501 28 6 0 1.292593 9.728449 0.660367 29 6 0 0.325421 10.512475 0.051787 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993761 11.848190 6.108810 33 1 0 0.841421 12.589001 3.495939 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211841 8.971958 4.139194 36 1 0 -2.733397 7.070417 8.955204 37 1 0 -1.028025 6.773312 10.479555 38 1 0 0.624579 5.739845 11.976436 39 1 0 3.197515 4.971891 8.612779 40 1 0 1.520090 5.989971 7.106785 41 1 0 1.956579 8.684923 2.416851 42 1 0 0.447562 10.832058 -0.976954 43 1 0 -1.582524 11.482807 0.372536 44 1 0 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6.328852 9.522844 4.978924 5.913613 18 C 2.540977 6.344315 8.776014 4.075626 5.330348 19 C 8.184337 11.569829 12.251686 7.980682 9.156936 20 C 3.980199 7.628678 9.475717 4.753254 6.040092 21 C 4.696307 8.719649 10.832599 6.077249 7.038119 22 C 6.070202 9.945192 11.629830 6.963825 7.947073 23 C 6.760149 10.211669 11.211520 6.766883 7.989232 24 C 6.292575 9.302962 9.906611 5.608477 7.124736 25 C 4.977726 7.983201 8.967955 4.470127 6.101125 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645976 3.656088 28 C 7.587223 4.076509 1.342097 4.031134 4.674180 29 C 7.832240 3.615248 2.350053 4.943554 5.149043 30 C 6.917969 2.342494 3.607040 4.794257 4.712976 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927347 6.825314 4.780874 3.122297 33 H 6.780876 3.426223 5.023133 4.279767 2.135418 34 H 4.107566 4.777168 5.736213 0.976541 3.221733 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448494 7.238960 10.602545 6.042802 6.837486 37 H 4.420317 8.730387 11.362262 6.580458 7.292221 38 H 6.767612 10.808254 12.679058 7.986221 8.798246 39 H 7.118222 9.743068 9.745489 5.795165 7.449793 40 H 4.921007 7.362152 7.956828 3.617947 5.598914 41 H 6.556372 4.511176 2.589502 2.246675 3.767638 42 H 8.866001 4.503258 2.593942 5.987684 6.118056 43 H 7.358197 2.554325 4.507150 5.763673 5.444108 44 H 4.150884 2.310004 6.141866 3.358601 2.072824 45 H 3.490239 3.837741 6.765882 2.723383 2.041690 46 H 4.206340 4.649647 5.473412 2.616815 5.170675 47 H 3.463871 4.388757 6.571203 3.937270 5.953896 48 H 4.608624 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165236 11.245987 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932377 0.000000 11 C 2.201813 1.320710 5.656394 11.324929 2.084822 12 C 2.429452 3.599285 3.369589 10.038915 3.468086 13 C 3.296249 4.405666 2.967810 10.007292 4.286084 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357146 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012181 8.027274 2.305312 7.756419 7.328322 18 C 5.224956 7.352867 1.377459 6.859067 6.529218 19 C 8.230964 10.370658 6.482976 1.162281 9.083438 20 C 5.612494 7.850209 2.461055 5.390268 6.832286 21 C 6.527312 8.781609 3.730562 4.829838 7.703867 22 C 7.251712 9.502129 4.874919 3.508114 8.319185 23 C 7.175272 9.381412 5.086048 2.591316 8.147594 24 C 6.350477 8.512153 4.248104 3.509706 7.323580 25 C 5.516705 7.707596 2.867416 4.831874 6.624770 26 C 4.029908 4.367321 4.424533 11.343383 4.657593 27 C 4.405105 4.470036 5.182393 11.512811 4.780387 28 C 5.492088 5.049187 6.531704 12.827130 5.631160 29 C 6.183699 5.512569 7.205237 13.915914 6.307440 30 C 5.923183 5.425257 6.685440 13.785931 6.214364 31 C 4.914947 4.873025 5.359981 12.565624 5.439393 32 H 2.099875 2.149909 6.339077 9.630573 1.081780 33 H 3.230547 2.148194 6.152335 12.270758 3.145010 34 H 3.233823 5.008842 1.918664 8.161362 4.367768 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880996 8.917272 3.349076 7.712242 8.181608 37 H 6.897164 9.108584 4.071665 5.633649 8.099612 38 H 8.084156 10.316579 5.833854 3.489413 9.120586 39 H 6.609870 8.654954 4.888186 3.492786 7.460718 40 H 5.103500 7.185850 2.519626 5.646646 6.187507 41 H 4.193193 4.530800 4.925957 10.705729 4.579124 42 H 7.131747 6.238970 8.278719 14.917984 7.133560 43 H 6.719496 6.099579 7.445999 14.697891 6.984759 44 H 3.257114 3.959035 4.083494 10.970525 4.115810 45 H 2.513535 4.184656 2.758888 9.213839 3.743958 46 H 5.629794 6.947294 2.986555 9.629680 6.653492 47 H 6.630696 7.912298 3.468102 10.536596 7.734312 48 H 6.079515 6.931705 4.176626 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363279 8.961941 8.923796 8.915193 9.256440 20 C 7.376890 5.359674 5.278812 4.930374 5.474305 21 C 8.370717 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484374 7.591476 7.340464 7.878835 23 C 9.245323 7.672708 7.624171 7.538420 7.927535 24 C 8.354859 6.826156 6.591797 6.594006 6.867151 25 C 7.378062 5.627192 5.336124 5.232287 5.557643 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581058 2.532266 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080355 4.350369 5.121805 5.095516 30 C 4.360860 4.392172 3.848247 4.420256 4.636861 31 C 3.670339 3.108361 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738082 2.167708 1.093643 2.154328 36 H 8.124338 5.740310 5.872066 4.948582 5.669584 37 H 8.617707 6.560488 6.818305 6.309481 7.041299 38 H 10.089340 8.347523 8.554448 8.272135 8.857641 39 H 8.600614 7.281836 6.932483 7.069981 7.209771 40 H 6.823184 5.136251 4.616783 4.606910 4.785977 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095206 5.350197 44 H 2.725012 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549337 10.522915 7.366378 28 C 6.123721 8.524806 7.901936 11.858097 8.746116 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959488 12.726230 9.090405 31 C 4.526733 6.850622 6.606918 11.485190 7.761881 32 H 6.755062 7.924995 7.037810 8.875322 7.129681 33 H 5.723046 7.621153 7.213003 11.279473 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938795 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758831 6.901158 42 H 7.638102 10.050520 9.624704 13.925180 10.613747 43 H 6.513482 8.772836 8.661211 13.620059 9.866842 44 H 3.380941 5.136981 5.004845 9.877474 6.125021 45 H 2.551098 3.918047 3.530343 8.123070 4.475486 46 H 2.764025 4.794097 4.184390 8.566092 5.079599 47 H 2.689797 4.480954 4.392635 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028004 7.919010 6.708074 27 C 8.699063 9.606956 9.361165 8.138781 7.053640 28 C 10.081867 10.990137 10.720325 9.476304 8.415466 29 C 10.842401 11.850330 11.706958 10.517733 9.375584 30 C 10.324184 11.431938 11.451323 10.356727 9.125754 31 C 8.970234 10.101688 10.182169 9.139724 7.877108 32 H 7.909148 8.356761 8.081539 7.312756 6.805684 33 H 9.096048 10.058654 10.111655 9.203628 8.147059 34 H 5.108788 6.001954 5.846321 4.728033 3.535703 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251522 9.044766 8.667680 7.393279 6.409445 42 H 11.919854 12.916813 12.744676 11.534953 10.414682 43 H 11.054073 12.214039 12.316561 11.267973 10.004388 44 H 7.091755 8.249162 8.559217 7.780412 6.544210 45 H 5.418957 6.519003 6.815083 6.093761 4.902950 46 H 6.434931 7.421303 7.300129 6.144272 4.914789 47 H 6.773294 7.928656 8.083766 7.120462 5.809590 48 H 7.826724 8.928721 8.928242 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615732 6.440119 7.206134 7.217659 33 H 3.136280 3.644298 4.052997 4.054675 3.593216 34 H 3.193805 3.608973 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336892 9.143954 10.513541 11.160264 10.517641 38 H 10.053585 10.631707 12.017014 12.847753 12.383272 39 H 8.141676 8.176620 9.460149 10.594224 10.575116 40 H 5.886790 6.115946 7.455486 8.464826 8.307013 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978566 4.044929 45 H 3.459633 4.486916 5.711446 6.133840 5.429308 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948887 0.000000 35 H 2.827373 7.117696 4.776943 3.481403 0.000000 36 H 7.848138 8.728329 8.546208 5.224230 5.204021 37 H 9.140567 8.371149 9.278360 5.638610 6.814370 38 H 11.037109 9.115498 10.903063 7.026462 8.939474 39 H 9.435251 7.361207 9.473838 5.014767 8.079272 40 H 7.117534 6.436904 7.552880 2.747216 5.623713 41 H 3.368710 5.271331 4.201170 3.168951 4.519356 42 H 3.389584 7.988498 4.821695 6.929527 6.058660 43 H 2.135534 8.008327 4.105462 6.553393 4.570352 44 H 2.801738 5.152646 2.686779 3.638924 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022913 46 H 4.247160 7.396641 6.232333 2.647489 3.061983 47 H 4.426496 8.581569 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306558 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807344 10.091253 7.329124 5.426673 42 H 11.086758 12.243462 13.919493 11.570081 9.483826 43 H 9.718842 11.164168 13.134055 11.538735 9.227544 44 H 6.028001 7.105917 9.058791 8.293867 6.098484 45 H 4.823535 5.523764 7.339812 6.663881 4.587496 46 H 5.805576 6.870571 8.446511 6.371678 4.036140 47 H 5.371655 6.958670 8.857626 7.539997 5.153657 48 H 6.700752 8.106609 9.918253 8.081825 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978338 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491012 6.396251 6.058944 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909550 4.820882 48 H 3.550013 5.132246 4.546220 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900735208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000021 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000062 -0.000000458 2 9 0.000000266 0.000000507 0.000000341 3 9 0.000000340 0.000000931 0.000000204 4 8 -0.000000017 0.000000077 0.000000367 5 7 0.000000293 0.000000169 0.000000608 6 7 -0.000000014 -0.000000181 0.000000263 7 7 0.000000263 0.000000175 0.000000809 8 7 -0.000000315 -0.000000137 -0.000000167 9 7 -0.000000355 -0.000001320 -0.000000606 10 6 0.000000022 -0.000000091 0.000000984 11 6 -0.000000043 0.000000033 0.000000639 12 6 -0.000000112 0.000000085 0.000000410 13 6 -0.000000001 0.000000125 0.000000003 14 6 -0.000000034 0.000000414 -0.000000040 15 6 0.000000111 0.000000412 -0.000000386 16 6 0.000000286 -0.000000039 -0.000000126 17 6 -0.000000129 -0.000000511 -0.000000197 18 6 0.000000089 -0.000000343 -0.000000636 19 6 -0.000000421 -0.000001083 -0.000000617 20 6 -0.000000198 -0.000000625 -0.000000348 21 6 -0.000000261 -0.000000848 -0.000000375 22 6 -0.000000353 -0.000001022 -0.000000435 23 6 -0.000000231 -0.000000985 -0.000000575 24 6 -0.000000176 -0.000000719 -0.000000456 25 6 -0.000000212 -0.000000500 -0.000000464 26 6 0.000000053 0.000000567 0.000000160 27 6 0.000000104 0.000000671 0.000000213 28 6 0.000000283 0.000000827 0.000000387 29 6 0.000000230 0.000001021 0.000000295 30 6 0.000000232 0.000000911 0.000000383 31 6 0.000000301 0.000000570 0.000000493 32 1 0.000000084 -0.000000192 0.000000784 33 1 0.000000207 0.000000337 0.000000761 34 1 0.000000052 0.000000134 -0.000000338 35 1 0.000000061 0.000000268 -0.000000051 36 1 -0.000000239 -0.000000568 -0.000000360 37 1 -0.000000282 -0.000000913 -0.000000393 38 1 -0.000000373 -0.000001224 -0.000000502 39 1 -0.000000237 -0.000000629 -0.000000534 40 1 -0.000000147 -0.000000308 -0.000000374 41 1 0.000000143 0.000000527 0.000000045 42 1 0.000000341 0.000001196 0.000000397 43 1 0.000000304 0.000000992 0.000000453 44 1 0.000000085 0.000000147 0.000000406 45 1 0.000000036 -0.000000127 0.000000195 46 1 -0.000000008 0.000000341 -0.000000418 47 1 0.000000028 0.000000407 -0.000000480 48 1 0.000000104 0.000000586 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000060 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.50D-11 DEPred=-9.79D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.19376330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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-0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.216285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003624 10.810996 2.800692 3 9 0 2.378675 9.373276 -0.043547 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113431 11.198614 5.093698 6 7 0 2.112952 10.926793 5.956980 7 7 0 2.706344 12.604616 4.562061 8 7 0 -0.487935 7.381318 6.489934 9 7 0 3.762718 4.214043 11.975190 10 6 0 3.041602 11.794650 5.598166 11 6 0 1.484735 12.195777 4.270859 12 6 0 -0.111028 10.433434 5.112739 13 6 0 -0.055894 9.193769 4.179898 14 6 0 -1.351454 8.339808 4.376193 15 6 0 -1.360911 7.115044 3.454439 16 6 0 -1.473501 7.892419 5.806012 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979418 4.694995 11.263836 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114488 6.364911 10.059888 22 6 0 0.815808 5.791390 10.910030 23 6 0 2.015230 5.285475 10.389870 24 6 0 2.268827 5.362964 9.014393 25 6 0 1.328936 5.935821 8.172664 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295837 1.972494 28 6 0 1.292582 9.728440 0.660359 29 6 0 0.325409 10.512470 0.051782 30 6 0 -0.793241 10.871531 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993761 11.848192 6.108828 33 1 0 0.841451 12.588981 3.495914 34 1 0 0.910508 7.991739 5.326742 35 1 0 -2.211841 8.971964 4.139199 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028054 6.773254 10.479549 38 1 0 0.624550 5.739789 11.976431 39 1 0 3.197543 4.971948 8.612792 40 1 0 1.520119 5.990027 7.106797 41 1 0 1.956571 8.684915 2.416840 42 1 0 0.447546 10.832050 -0.976960 43 1 0 -1.582530 11.482811 0.372539 44 1 0 -0.939798 11.085925 4.832629 45 1 0 -0.256294 10.108690 6.144611 46 1 0 -0.477090 6.499360 3.636593 47 1 0 -2.252750 6.509401 3.634598 48 1 0 -1.361433 7.422667 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790534 0.000000 5 N 5.437635 3.888979 5.596784 2.839467 0.000000 6 N 5.918186 5.188619 6.204059 3.084476 1.348401 7 N 7.623488 5.338847 5.635650 4.481763 2.190172 8 N 2.553851 5.260277 7.407545 2.764067 4.368706 9 N 9.343695 12.686288 13.152311 9.015062 10.156666 10 C 7.200608 5.852157 6.175066 4.054932 2.080287 11 C 6.592685 4.030838 5.232565 3.793905 1.345090 12 C 4.083429 3.011650 5.823215 2.419771 1.444009 13 C 4.031020 2.882930 4.878200 1.401640 2.494345 14 C 2.844876 3.002383 5.875033 2.436860 3.842296 15 C 3.713121 3.807955 5.596429 2.953837 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978927 5.913622 18 C 2.540977 6.344315 8.776015 4.075629 5.330352 19 C 8.184338 11.569831 12.251698 7.980689 9.156940 20 C 3.980199 7.628678 9.475722 4.753259 6.040097 21 C 4.696306 8.719658 10.832614 6.077263 7.038147 22 C 6.070202 9.945201 11.629846 6.963839 7.947098 23 C 6.760150 10.211670 11.211530 6.766889 7.989236 24 C 6.292577 9.302956 9.906612 5.608473 7.124718 25 C 4.977728 7.983194 8.967953 4.470120 6.101103 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645978 3.656092 28 C 7.587220 4.076508 1.342097 4.031136 4.674185 29 C 7.832237 3.615248 2.350053 4.943556 5.149048 30 C 6.917967 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927349 6.825352 4.780879 3.122297 33 H 6.780892 3.426225 5.023107 4.279748 2.135418 34 H 4.107567 4.777165 5.736215 0.976541 3.221729 35 H 2.841471 2.284074 6.223282 3.354712 4.114179 36 H 2.448494 7.238960 10.602545 6.042805 6.837497 37 H 4.420316 8.730404 11.362283 6.580480 7.292267 38 H 6.767611 10.808267 12.679080 7.986240 8.798283 39 H 7.118225 9.743056 9.745483 5.795153 7.449759 40 H 4.921010 7.362136 7.956816 3.617925 5.598869 41 H 6.556371 4.511176 2.589501 2.246679 3.767643 42 H 8.865998 4.503258 2.593943 5.987685 6.118061 43 H 7.358195 2.554326 4.507151 5.763673 5.444109 44 H 4.150895 2.309996 6.141866 3.358601 2.072826 45 H 3.490248 3.837733 6.765885 2.723381 2.041690 46 H 4.206331 4.649649 5.473410 2.616821 5.170676 47 H 3.463859 4.388757 6.571197 3.937273 5.953895 48 H 4.608617 3.471175 4.877804 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165238 11.245983 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932373 0.000000 11 C 2.201813 1.320710 5.656390 11.324929 2.084822 12 C 2.429451 3.599286 3.369591 10.038922 3.468086 13 C 3.296254 4.405665 2.967811 10.007299 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169735 10.357151 6.773212 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012183 8.027281 2.305312 7.756420 7.328325 18 C 5.224955 7.352868 1.377458 6.859068 6.529216 19 C 8.230966 10.370654 6.482978 1.162281 9.083435 20 C 5.612495 7.850209 2.461056 5.390269 6.832284 21 C 6.527336 8.781635 3.730565 4.829838 7.703891 22 C 7.251735 9.502152 4.874922 3.508114 8.319206 23 C 7.175273 9.381409 5.086049 2.591316 8.147591 24 C 6.350455 8.512122 4.248104 3.509707 7.323550 25 C 5.516679 7.707564 2.867414 4.831875 6.624738 26 C 4.029918 4.367325 4.424534 11.343390 4.657605 27 C 4.405124 4.470041 5.182394 11.512821 4.780406 28 C 5.492108 5.049197 6.531705 12.827141 5.631184 29 C 6.183715 5.512580 7.205237 13.915923 6.307461 30 C 5.923193 5.425266 6.685441 13.785937 6.214378 31 C 4.914952 4.873030 5.359981 12.565629 5.439402 32 H 2.099875 2.149909 6.339070 9.630566 1.081780 33 H 3.230546 2.148194 6.152332 12.270758 3.145011 34 H 3.233824 5.008832 1.918665 8.161369 4.367765 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880999 8.917282 3.349076 7.712243 8.181612 37 H 6.897206 9.108632 4.071670 5.633648 8.099656 38 H 8.084192 10.316618 5.833857 3.489412 9.120623 39 H 6.609831 8.654902 4.888184 3.492787 7.460667 40 H 5.103449 7.185791 2.519621 5.646646 6.187449 41 H 4.193216 4.530804 4.925959 10.705742 4.579146 42 H 7.131765 6.238983 8.278719 14.917995 7.133583 43 H 6.719503 6.099588 7.445999 14.697896 6.984771 44 H 3.257111 3.959038 4.083498 10.970533 4.115810 45 H 2.513529 4.184655 2.758889 9.213847 3.743953 46 H 5.629803 6.947294 2.986557 9.629685 6.653500 47 H 6.630699 7.912297 3.468105 10.536602 7.734314 48 H 6.079521 6.931704 4.176628 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204866 4.782275 4.812770 3.912264 4.670022 18 C 6.663252 4.379518 4.266003 3.667915 4.343602 19 C 10.363279 8.961949 8.923803 8.915196 9.256445 20 C 7.376893 5.359682 5.278816 4.930376 5.474306 21 C 8.370746 6.405246 6.525347 6.142857 6.763744 22 C 9.248905 7.484396 7.591490 7.340469 7.878833 23 C 9.245324 7.672716 7.624177 7.538423 7.927538 24 C 8.354835 6.826147 6.591793 6.594008 6.867160 25 C 7.378036 5.627181 5.336118 5.232288 5.557652 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532266 3.619929 3.662257 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360860 4.392169 3.848246 4.420254 4.636860 31 C 3.670338 3.108357 2.562046 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577783 4.862016 5.900517 34 H 4.372479 2.655412 1.921994 2.478137 3.071393 35 H 4.906626 2.738081 2.167708 1.093643 2.154328 36 H 8.124353 5.740320 5.872069 4.948581 5.669577 37 H 8.617756 6.560527 6.818328 6.309488 7.041292 38 H 10.089378 8.347554 8.554467 8.272140 8.857637 39 H 8.600570 7.281816 6.932472 7.069980 7.209783 40 H 6.823132 5.136222 4.616764 4.606907 4.785992 41 H 3.998271 3.821015 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172837 6.060029 43 H 5.011321 5.073067 4.697480 5.095205 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288327 6.759538 27 C 4.869349 7.232395 6.549339 10.522924 7.366383 28 C 6.123719 8.524807 7.901937 11.858107 8.746120 29 C 6.573577 8.983548 8.547985 12.907243 9.543145 30 C 5.868355 8.212474 7.959489 12.726236 9.090408 31 C 4.526732 6.850623 6.606919 11.485194 7.761883 32 H 6.755057 7.924994 7.037806 8.875315 7.129676 33 H 5.723046 7.621169 7.213009 11.279474 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777949 4.032568 2.684992 4.592127 2.151248 41 H 4.886710 7.129846 6.270822 9.758842 6.901164 42 H 7.638100 10.050519 9.624705 13.925189 10.613751 43 H 6.513481 8.772836 8.661212 13.620064 9.866844 44 H 3.380946 5.136994 5.004854 9.877482 6.125030 45 H 2.551098 3.918058 3.530351 8.123078 4.475494 46 H 2.764023 4.794089 4.184387 8.566096 5.079599 47 H 2.689796 4.480945 4.392633 9.427243 5.577713 48 H 3.434259 5.704081 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074311 9.028009 7.919007 6.708069 27 C 8.699077 9.606971 9.361173 8.138779 7.053636 28 C 10.081881 10.990152 10.720334 9.476304 8.415463 29 C 10.842414 11.850343 11.706965 10.517732 9.375580 30 C 10.324196 11.431949 11.451328 10.356724 9.125750 31 C 8.970245 10.101699 10.182173 9.139720 7.877102 32 H 7.909169 8.356780 8.081532 7.312721 6.805648 33 H 9.096078 10.058679 10.111657 9.203605 8.147035 34 H 5.108802 6.001967 5.846327 4.728030 3.535697 35 H 6.800748 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251538 9.044783 8.667690 7.393279 6.409443 42 H 11.919867 12.916826 12.744684 11.534952 10.414679 43 H 11.054084 12.214050 12.316565 11.267969 10.004383 44 H 7.091780 8.249185 8.559225 7.780406 6.544201 45 H 5.418984 6.519026 6.815090 6.093752 4.902937 46 H 6.434926 7.421300 7.300132 6.144281 4.914799 47 H 6.773285 7.928650 8.083770 7.120476 5.809605 48 H 7.826722 8.928720 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615758 6.440150 7.206162 7.217677 33 H 3.136264 3.644275 4.052972 4.054657 3.593205 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294992 8.308513 9.595731 10.023719 9.207849 37 H 8.336913 9.143976 10.513561 11.160284 10.517660 38 H 10.053603 10.631727 12.017034 12.847771 12.383288 39 H 8.141666 8.176612 9.460142 10.594217 10.575107 40 H 5.886773 6.115931 7.455472 8.464813 8.306999 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044925 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652121 4.734624 5.440582 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999034 4.948873 0.000000 35 H 2.827373 7.117697 4.776946 3.481402 0.000000 36 H 7.848139 8.728328 8.546227 5.224234 5.204019 37 H 9.140586 8.371190 9.278410 5.638630 6.814376 38 H 11.037125 9.115533 10.903103 7.026480 8.939479 39 H 9.435240 7.361150 9.473796 5.014757 8.079270 40 H 7.117519 6.436843 7.552831 2.747193 5.623710 41 H 3.368710 5.271360 4.201146 3.168954 4.519356 42 H 3.389585 7.988528 4.821677 6.929528 6.058658 43 H 2.135534 8.008342 4.105456 6.553392 4.570351 44 H 2.801733 5.152644 2.686789 3.638924 2.562765 45 H 4.102390 4.592397 3.791106 2.551827 3.022910 46 H 4.247163 7.396652 6.232321 2.647494 3.061983 47 H 4.426494 8.581573 6.823094 3.881607 2.514063 48 H 3.065147 7.872433 5.721160 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206864 8.807367 10.091275 7.329117 5.426657 42 H 11.086757 12.243481 13.919512 11.570074 9.483814 43 H 9.718841 11.164185 13.134071 11.538726 9.227531 44 H 6.028015 7.105957 9.058823 8.293849 6.098459 45 H 4.823547 5.523807 7.339844 6.663860 4.587464 46 H 5.805567 6.870562 8.446506 6.371693 4.036159 47 H 5.371645 6.958653 8.857614 7.540018 5.153683 48 H 6.700746 8.106605 9.918250 8.081835 5.696879 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978336 4.523608 0.000000 45 H 4.562914 7.192734 6.079796 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762476 4.400701 47 H 4.892257 6.873381 5.985401 4.909551 4.820880 48 H 3.550006 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898047146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000000239 -0.000000024 2 9 0.000000073 0.000000594 0.000000284 3 9 0.000000197 0.000001004 0.000000290 4 8 0.000000056 0.000000213 -0.000000318 5 7 -0.000000132 -0.000000117 0.000000525 6 7 0.000000062 -0.000000045 0.000000750 7 7 0.000000039 0.000000086 0.000000875 8 7 0.000000056 -0.000000155 -0.000000368 9 7 -0.000000428 -0.000001255 -0.000000665 10 6 0.000000105 -0.000000170 0.000000484 11 6 0.000000260 0.000000325 0.000000831 12 6 0.000000334 0.000000072 0.000000249 13 6 0.000000174 0.000000395 0.000000228 14 6 0.000000106 0.000000047 -0.000000148 15 6 -0.000000013 0.000000427 -0.000000278 16 6 -0.000000188 -0.000000049 -0.000000261 17 6 -0.000000177 -0.000000302 -0.000000491 18 6 -0.000000326 -0.000000478 -0.000000018 19 6 -0.000000359 -0.000001151 -0.000000640 20 6 -0.000000217 -0.000000544 -0.000000450 21 6 -0.000000266 -0.000000829 -0.000000455 22 6 -0.000000197 -0.000001049 -0.000000552 23 6 -0.000000342 -0.000000935 -0.000000396 24 6 -0.000000329 -0.000000672 -0.000000511 25 6 -0.000000120 -0.000000565 -0.000000412 26 6 0.000000283 0.000000453 0.000000206 27 6 0.000000229 0.000000568 0.000000168 28 6 0.000000192 0.000000905 0.000000132 29 6 0.000000364 0.000000978 0.000000428 30 6 0.000000289 0.000000862 0.000000413 31 6 0.000000105 0.000000727 0.000000075 32 1 0.000000027 -0.000000215 0.000000773 33 1 0.000000175 0.000000381 0.000000783 34 1 -0.000000050 -0.000000088 0.000000164 35 1 0.000000093 0.000000351 -0.000000017 36 1 -0.000000141 -0.000000586 -0.000000434 37 1 -0.000000264 -0.000000869 -0.000000378 38 1 -0.000000359 -0.000001195 -0.000000513 39 1 -0.000000224 -0.000000665 -0.000000516 40 1 -0.000000131 -0.000000349 -0.000000453 41 1 0.000000135 0.000000524 0.000000161 42 1 0.000000354 0.000001174 0.000000466 43 1 0.000000295 0.000000982 0.000000464 44 1 0.000000110 0.000000138 0.000000414 45 1 -0.000000050 -0.000000064 0.000000340 46 1 0.000000077 0.000000379 -0.000000403 47 1 0.000000041 0.000000387 -0.000000502 48 1 0.000000119 0.000000615 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000464 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 0.000000060 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.91D-11 DEPred=-1.22D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.05115730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57045 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61698 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00001 0.00001 -2.65787 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03480 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04758 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00001 -0.00001 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10116 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77276 D66 1.34190 -0.00000 0.00000 -0.00000 -0.00000 1.34190 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87533 -0.00000 0.00000 -0.00002 -0.00002 2.87531 D74 -0.26785 -0.00000 0.00000 -0.00002 -0.00002 -0.26788 D75 -0.28249 -0.00000 0.00000 -0.00002 -0.00002 -0.28251 D76 2.85751 -0.00000 0.00000 -0.00002 -0.00002 2.85749 D77 3.12958 0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03083 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00735 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.139098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974932 6.691587 2 9 0 -2.003627 10.810988 2.800685 3 9 0 2.378691 9.373290 -0.043534 4 8 0 1.081966 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112954 10.926787 5.956971 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762720 4.214044 11.975183 10 6 0 3.041599 11.794649 5.598156 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339802 4.376191 15 6 0 -1.360907 7.115040 3.454435 16 6 0 -1.473505 7.892413 5.806010 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979419 4.694995 11.263830 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364940 10.059890 22 6 0 0.815823 5.791419 10.910031 23 6 0 2.015230 5.285475 10.389866 24 6 0 2.268812 5.362934 9.014385 25 6 0 1.328921 5.935791 8.172656 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295842 1.972501 28 6 0 1.292593 9.728448 0.660367 29 6 0 0.325421 10.512475 0.051787 30 6 0 -0.793235 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106960 32 1 0 3.993762 11.848188 6.108809 33 1 0 0.841422 12.589001 3.495939 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211842 8.971959 4.139195 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028027 6.773307 10.479554 38 1 0 0.624577 5.739841 11.976436 39 1 0 3.197517 4.971896 8.612780 40 1 0 1.520092 5.989976 7.106786 41 1 0 1.956578 8.684923 2.416851 42 1 0 0.447562 10.832057 -0.976954 43 1 0 -1.582524 11.482807 0.372536 44 1 0 -0.939804 11.085917 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477084 6.499360 3.636590 47 1 0 -2.252743 6.509392 3.634593 48 1 0 -1.361430 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437629 3.888983 5.596777 2.839472 0.000000 6 N 5.918186 5.188622 6.204034 3.084471 1.348401 7 N 7.623482 5.338844 5.635639 4.481771 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368708 9 N 9.343694 12.686286 13.152297 9.015054 10.156661 10 C 7.200607 5.852156 6.175038 4.054931 2.080286 11 C 6.592676 4.030838 5.232570 3.793919 1.345090 12 C 4.083422 3.011657 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222687 7.158881 2.932896 4.257997 17 C 1.713459 6.328853 9.522844 4.978924 5.913614 18 C 2.540977 6.344315 8.776014 4.075626 5.330348 19 C 8.184337 11.569829 12.251686 7.980682 9.156935 20 C 3.980199 7.628678 9.475717 4.753254 6.040092 21 C 4.696307 8.719650 10.832599 6.077249 7.038121 22 C 6.070202 9.945193 11.629830 6.963825 7.947074 23 C 6.760149 10.211669 11.211520 6.766883 7.989231 24 C 6.292575 9.302962 9.906610 5.608476 7.124733 25 C 4.977726 7.983201 8.967954 4.470125 6.101122 26 C 5.258973 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645976 3.656088 28 C 7.587224 4.076509 1.342097 4.031134 4.674180 29 C 7.832241 3.615248 2.350053 4.943554 5.149044 30 C 6.917969 2.342494 3.607040 4.794256 4.712977 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927348 6.825313 4.780873 3.122297 33 H 6.780878 3.426224 5.023133 4.279767 2.135418 34 H 4.107566 4.777168 5.736213 0.976541 3.221733 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448495 7.238961 10.602545 6.042802 6.837488 37 H 4.420317 8.730389 11.362263 6.580460 7.292224 38 H 6.767612 10.808255 12.679059 7.986222 8.798248 39 H 7.118222 9.743067 9.745487 5.795163 7.449790 40 H 4.921007 7.362151 7.956826 3.617945 5.598910 41 H 6.556372 4.511176 2.589502 2.246675 3.767637 42 H 8.866002 4.503258 2.593942 5.987684 6.118056 43 H 7.358198 2.554325 4.507150 5.763673 5.444108 44 H 4.150886 2.310004 6.141865 3.358601 2.072824 45 H 3.490241 3.837741 6.765882 2.723383 2.041690 46 H 4.206339 4.649646 5.473412 2.616815 5.170675 47 H 3.463870 4.388757 6.571203 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165234 11.245985 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932375 0.000000 11 C 2.201813 1.320710 5.656393 11.324927 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296248 4.405666 2.967810 10.007292 4.286084 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357146 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230962 10.370657 6.482976 1.162281 9.083436 20 C 5.612494 7.850209 2.461055 5.390268 6.832285 21 C 6.527314 8.781611 3.730562 4.829838 7.703869 22 C 7.251714 9.502130 4.874919 3.508114 8.319186 23 C 7.175271 9.381411 5.086048 2.591316 8.147593 24 C 6.350474 8.512149 4.248104 3.509706 7.323576 25 C 5.516702 7.707593 2.867415 4.831874 6.624766 26 C 4.029908 4.367321 4.424533 11.343382 4.657593 27 C 4.405105 4.470036 5.182393 11.512810 4.780386 28 C 5.492087 5.049187 6.531704 12.827129 5.631160 29 C 6.183699 5.512569 7.205237 13.915913 6.307440 30 C 5.923183 5.425258 6.685440 13.785930 6.214364 31 C 4.914947 4.873025 5.359981 12.565624 5.439393 32 H 2.099875 2.149909 6.339076 9.630570 1.081780 33 H 3.230547 2.148194 6.152335 12.270757 3.145010 34 H 3.233822 5.008841 1.918664 8.161362 4.367767 35 H 5.082275 6.128905 3.320837 10.942388 6.139608 36 H 6.880997 8.917273 3.349076 7.712242 8.181609 37 H 6.897167 9.108588 4.071665 5.633649 8.099616 38 H 8.084159 10.316582 5.833854 3.489413 9.120589 39 H 6.609865 8.654949 4.888185 3.492786 7.460712 40 H 5.103495 7.185845 2.519625 5.646646 6.187502 41 H 4.193192 4.530800 4.925957 10.705729 4.579123 42 H 7.131747 6.238970 8.278719 14.917984 7.133560 43 H 6.719497 6.099579 7.445999 14.697890 6.984759 44 H 3.257114 3.959034 4.083494 10.970524 4.115810 45 H 2.513536 4.184656 2.758888 9.213839 3.743958 46 H 5.629794 6.947294 2.986555 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536597 7.734311 48 H 6.079515 6.931704 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363277 8.961941 8.923796 8.915193 9.256441 20 C 7.376890 5.359674 5.278812 4.930374 5.474305 21 C 8.370719 6.405223 6.525333 6.142852 6.763747 22 C 9.248881 7.484375 7.591477 7.340464 7.878835 23 C 9.245322 7.672708 7.624171 7.538420 7.927535 24 C 8.354856 6.826154 6.591796 6.594006 6.867152 25 C 7.378060 5.627191 5.336123 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581058 2.532266 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080356 4.350369 5.121805 5.095516 30 C 4.360861 4.392172 3.848247 4.420256 4.636861 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372489 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738082 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617710 6.560490 6.818306 6.309481 7.041298 38 H 10.089342 8.347524 8.554449 8.272135 8.857641 39 H 8.600610 7.281833 6.932481 7.069981 7.209772 40 H 6.823180 5.136248 4.616781 4.606909 4.785978 41 H 3.998278 3.821010 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095206 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549337 10.522915 7.366378 28 C 6.123721 8.524807 7.901936 11.858097 8.746116 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959489 12.726230 9.090405 31 C 4.526733 6.850623 6.606918 11.485189 7.761881 32 H 6.755061 7.924996 7.037811 8.875320 7.129680 33 H 5.723046 7.621154 7.213004 11.279472 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067401 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270818 9.758830 6.901158 42 H 7.638102 10.050520 9.624704 13.925179 10.613747 43 H 6.513482 8.772836 8.661212 13.620059 9.866842 44 H 3.380942 5.136982 5.004846 9.877474 6.125022 45 H 2.551098 3.918048 3.530344 8.123070 4.475486 46 H 2.764025 4.794097 4.184391 8.566092 5.079600 47 H 2.689797 4.480953 4.392635 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074298 9.028003 7.919009 6.708073 27 C 8.699063 9.606957 9.361165 8.138779 7.053638 28 C 10.081867 10.990137 10.720325 9.476303 8.415465 29 C 10.842401 11.850330 11.706958 10.517732 9.375583 30 C 10.324185 11.431938 11.451323 10.356727 9.125754 31 C 8.970235 10.101689 10.182169 9.139724 7.877107 32 H 7.909150 8.356762 8.081537 7.312752 6.805680 33 H 9.096050 10.058655 10.111654 9.203626 8.147057 34 H 5.108788 6.001954 5.846321 4.728032 3.535702 35 H 6.800745 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251522 9.044766 8.667679 7.393278 6.409444 42 H 11.919855 12.916813 12.744676 11.534952 10.414681 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091756 8.249164 8.559217 7.780411 6.544208 45 H 5.418959 6.519004 6.815083 6.093760 4.902949 46 H 6.434931 7.421303 7.300129 6.144273 4.914790 47 H 6.773293 7.928656 8.083767 7.120463 5.809591 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615731 6.440119 7.206134 7.217659 33 H 3.136280 3.644299 4.052997 4.054676 3.593217 34 H 3.193805 3.608973 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294990 8.308512 9.595731 10.023721 9.207850 37 H 8.336893 9.143955 10.513542 11.160265 10.517643 38 H 10.053586 10.631707 12.017014 12.847753 12.383273 39 H 8.141674 8.176618 9.460148 10.594222 10.575115 40 H 5.886788 6.115944 7.455484 8.464824 8.307011 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486916 5.711446 6.133840 5.429308 46 H 3.321229 3.652120 4.734624 5.440580 5.223455 47 H 4.004871 4.723967 5.637176 5.958868 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948887 0.000000 35 H 2.827374 7.117696 4.776944 3.481403 0.000000 36 H 7.848139 8.728330 8.546209 5.224231 5.204021 37 H 9.140568 8.371153 9.278363 5.638611 6.814370 38 H 11.037110 9.115500 10.903065 7.026463 8.939474 39 H 9.435249 7.361200 9.473834 5.014766 8.079271 40 H 7.117532 6.436898 7.552876 2.747213 5.623713 41 H 3.368710 5.271330 4.201170 3.168951 4.519357 42 H 3.389584 7.988497 4.821695 6.929527 6.058661 43 H 2.135534 8.008327 4.105463 6.553393 4.570352 44 H 2.801737 5.152646 2.686778 3.638923 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022913 46 H 4.247160 7.396641 6.232332 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807345 10.091253 7.329122 5.426670 42 H 11.086758 12.243463 13.919493 11.570079 9.483824 43 H 9.718842 11.164169 13.134056 11.538734 9.227543 44 H 6.028003 7.105920 9.058793 8.293865 6.098482 45 H 4.823537 5.523767 7.339814 6.663878 4.587493 46 H 5.805576 6.870571 8.446511 6.371680 4.036142 47 H 5.371654 6.958669 8.857625 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081827 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491011 6.396251 6.058943 4.762472 4.400700 47 H 4.892261 6.873387 5.985404 4.909551 4.820882 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900844375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3626 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2939 914. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000087 -0.000000412 2 9 0.000000248 0.000000511 0.000000364 3 9 0.000000324 0.000000933 0.000000222 4 8 0.000000015 0.000000081 0.000000353 5 7 0.000000198 0.000000195 0.000000532 6 7 0.000000078 -0.000000246 0.000000366 7 7 0.000000184 0.000000077 0.000000860 8 7 -0.000000165 -0.000000196 -0.000000117 9 7 -0.000000400 -0.000001293 -0.000000648 10 6 0.000000036 0.000000016 0.000000908 11 6 0.000000103 0.000000125 0.000000610 12 6 -0.000000162 0.000000049 0.000000399 13 6 0.000000005 0.000000101 0.000000031 14 6 -0.000000000 0.000000427 -0.000000079 15 6 0.000000111 0.000000407 -0.000000393 16 6 0.000000134 0.000000022 -0.000000181 17 6 -0.000000095 -0.000000513 -0.000000243 18 6 -0.000000041 -0.000000340 -0.000000535 19 6 -0.000000153 -0.000001245 -0.000000373 20 6 -0.000000197 -0.000000617 -0.000000343 21 6 -0.000000266 -0.000000838 -0.000000429 22 6 -0.000000527 -0.000000944 -0.000000390 23 6 -0.000000331 -0.000000926 -0.000000665 24 6 -0.000000138 -0.000000713 -0.000000623 25 6 -0.000000266 -0.000000474 -0.000000463 26 6 0.000000021 0.000000571 0.000000194 27 6 0.000000159 0.000000660 0.000000167 28 6 0.000000276 0.000000843 0.000000359 29 6 0.000000225 0.000001008 0.000000325 30 6 0.000000267 0.000000905 0.000000347 31 6 0.000000281 0.000000599 0.000000460 32 1 0.000000060 -0.000000206 0.000000786 33 1 0.000000193 0.000000321 0.000000765 34 1 0.000000034 0.000000132 -0.000000329 35 1 0.000000046 0.000000278 -0.000000051 36 1 -0.000000216 -0.000000554 -0.000000403 37 1 -0.000000262 -0.000000928 -0.000000393 38 1 -0.000000356 -0.000001239 -0.000000467 39 1 -0.000000199 -0.000000646 -0.000000528 40 1 -0.000000134 -0.000000311 -0.000000377 41 1 0.000000146 0.000000521 0.000000055 42 1 0.000000337 0.000001194 0.000000408 43 1 0.000000305 0.000000988 0.000000462 44 1 0.000000071 0.000000160 0.000000398 45 1 0.000000040 -0.000000147 0.000000223 46 1 0.000000002 0.000000335 -0.000000411 47 1 0.000000022 0.000000409 -0.000000473 48 1 0.000000104 0.000000594 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000463 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 0.000000062 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= 2.36D-11 DEPred=-1.14D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.81507343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11217 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94064 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 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3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000022 0.000004 NO Predicted change in Energy=-1.430644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003623 10.810997 2.800692 3 9 0 2.378673 9.373274 -0.043548 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113432 11.198614 5.093698 6 7 0 2.112953 10.926795 5.956980 7 7 0 2.706345 12.604615 4.562059 8 7 0 -0.487935 7.381319 6.489935 9 7 0 3.762718 4.214042 11.975190 10 6 0 3.041603 11.794650 5.598165 11 6 0 1.484737 12.195777 4.270857 12 6 0 -0.111027 10.433435 5.112739 13 6 0 -0.055894 9.193769 4.179898 14 6 0 -1.351454 8.339809 4.376194 15 6 0 -1.360912 7.115045 3.454440 16 6 0 -1.473501 7.892420 5.806013 17 6 0 -2.183347 7.278045 8.048581 18 6 0 -0.863625 7.033495 7.768711 19 6 0 2.979418 4.694994 11.263836 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114491 6.364905 10.059888 22 6 0 0.815805 5.791384 10.910030 23 6 0 2.015230 5.285475 10.389871 24 6 0 2.268830 5.362969 9.014394 25 6 0 1.328938 5.935826 8.172665 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180762 9.295836 1.972494 28 6 0 1.292581 9.728439 0.660358 29 6 0 0.325409 10.512469 0.051782 30 6 0 -0.793241 10.871530 0.796050 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993762 11.848193 6.108828 33 1 0 0.841453 12.588980 3.495911 34 1 0 0.910508 7.991739 5.326742 35 1 0 -2.211840 8.971966 4.139199 36 1 0 -2.733400 7.070409 8.955201 37 1 0 -1.028059 6.773244 10.479549 38 1 0 0.624545 5.739778 11.976430 39 1 0 3.197548 4.971958 8.612793 40 1 0 1.520123 5.990037 7.106799 41 1 0 1.956571 8.684914 2.416840 42 1 0 0.447545 10.832048 -0.976961 43 1 0 -1.582530 11.482810 0.372539 44 1 0 -0.939797 11.085926 4.832628 45 1 0 -0.256293 10.108692 6.144611 46 1 0 -0.477091 6.499361 3.636594 47 1 0 -2.252751 6.509402 3.634600 48 1 0 -1.361434 7.422668 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790534 0.000000 5 N 5.437637 3.888979 5.596784 2.839467 0.000000 6 N 5.918187 5.188618 6.204060 3.084477 1.348401 7 N 7.623489 5.338847 5.635650 4.481762 2.190172 8 N 2.553851 5.260277 7.407545 2.764067 4.368707 9 N 9.343696 12.686289 13.152312 9.015062 10.156668 10 C 7.200609 5.852157 6.175068 4.054932 2.080287 11 C 6.592687 4.030838 5.232565 3.793905 1.345090 12 C 4.083430 3.011650 5.823216 2.419771 1.444009 13 C 4.031021 2.882930 4.878200 1.401640 2.494345 14 C 2.844876 3.002383 5.875033 2.436860 3.842296 15 C 3.713120 3.807955 5.596428 2.953837 5.048275 16 C 1.735385 4.222686 7.158878 2.932895 4.257997 17 C 1.713459 6.328854 9.522844 4.978927 5.913624 18 C 2.540977 6.344315 8.776016 4.075629 5.330353 19 C 8.184338 11.569831 12.251699 7.980689 9.156942 20 C 3.980199 7.628679 9.475723 4.753259 6.040098 21 C 4.696306 8.719661 10.832616 6.077265 7.038152 22 C 6.070202 9.945203 11.629848 6.963841 7.947102 23 C 6.760150 10.211670 11.211530 6.766889 7.989237 24 C 6.292577 9.302954 9.906610 5.608471 7.124715 25 C 4.977728 7.983192 8.967951 4.470118 6.101100 26 C 5.258973 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645978 3.656092 28 C 7.587220 4.076508 1.342097 4.031136 4.674185 29 C 7.832237 3.615248 2.350053 4.943556 5.149048 30 C 6.917967 2.342494 3.607040 4.794257 4.712978 31 C 5.597733 1.353304 4.065544 3.683143 3.682951 32 H 7.984184 6.927349 6.825354 4.780879 3.122297 33 H 6.780893 3.426224 5.023105 4.279746 2.135418 34 H 4.107567 4.777165 5.736215 0.976541 3.221728 35 H 2.841471 2.284074 6.223282 3.354712 4.114179 36 H 2.448494 7.238961 10.602545 6.042806 6.837499 37 H 4.420316 8.730408 11.362286 6.580484 7.292276 38 H 6.767611 10.808270 12.679083 7.986243 8.798290 39 H 7.118225 9.743053 9.745480 5.795150 7.449753 40 H 4.921010 7.362133 7.956812 3.617920 5.598861 41 H 6.556371 4.511176 2.589501 2.246680 3.767644 42 H 8.865998 4.503258 2.593943 5.987686 6.118061 43 H 7.358195 2.554326 4.507151 5.763673 5.444109 44 H 4.150897 2.309995 6.141866 3.358601 2.072826 45 H 3.490249 3.837732 6.765885 2.723381 2.041690 46 H 4.206330 4.649649 5.473410 2.616822 5.170676 47 H 3.463857 4.388757 6.571196 3.937274 5.953894 48 H 4.608616 3.471175 4.877803 3.353232 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165240 11.245984 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932375 0.000000 11 C 2.201813 1.320710 5.656390 11.324930 2.084822 12 C 2.429451 3.599286 3.369591 10.038923 3.468087 13 C 3.296254 4.405665 2.967811 10.007300 4.286088 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169735 10.357151 6.773212 16 C 4.700306 6.420539 1.303961 8.888599 5.971329 17 C 6.012184 8.027283 2.305312 7.756421 7.328327 18 C 5.224956 7.352869 1.377458 6.859069 6.529217 19 C 8.230967 10.370655 6.482978 1.162281 9.083436 20 C 5.612496 7.850210 2.461056 5.390269 6.832285 21 C 6.527342 8.781641 3.730565 4.829838 7.703898 22 C 7.251740 9.502158 4.874922 3.508114 8.319212 23 C 7.175274 9.381410 5.086049 2.591316 8.147592 24 C 6.350452 8.512118 4.248104 3.509707 7.323546 25 C 5.516676 7.707560 2.867413 4.831875 6.624734 26 C 4.029919 4.367324 4.424534 11.343391 4.657605 27 C 4.405126 4.470041 5.182394 11.512822 4.780407 28 C 5.492109 5.049197 6.531705 12.827141 5.631185 29 C 6.183716 5.512580 7.205238 13.915924 6.307462 30 C 5.923193 5.425266 6.685441 13.785938 6.214378 31 C 4.914953 4.873030 5.359981 12.565630 5.439402 32 H 2.099875 2.149909 6.339070 9.630568 1.081780 33 H 3.230546 2.148194 6.152332 12.270759 3.145011 34 H 3.233825 5.008832 1.918665 8.161370 4.367765 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.881001 8.917284 3.349076 7.712244 8.181614 37 H 6.897215 9.108642 4.071671 5.633648 8.099666 38 H 8.084200 10.316627 5.833858 3.489412 9.120632 39 H 6.609824 8.654894 4.888183 3.492787 7.460659 40 H 5.103440 7.185782 2.519620 5.646647 6.187440 41 H 4.193218 4.530804 4.925959 10.705742 4.579147 42 H 7.131766 6.238983 8.278719 14.917995 7.133584 43 H 6.719504 6.099588 7.445999 14.697897 6.984771 44 H 3.257111 3.959038 4.083498 10.970534 4.115810 45 H 2.513529 4.184655 2.758889 9.213848 3.743953 46 H 5.629803 6.947293 2.986557 9.629685 6.653500 47 H 6.630699 7.912296 3.468105 10.536602 7.734315 48 H 6.079521 6.931704 4.176628 11.319183 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542523 1.564051 0.000000 15 C 5.880313 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204868 4.782276 4.812770 3.912264 4.670021 18 C 6.663253 4.379519 4.266004 3.667916 4.343602 19 C 10.363280 8.961950 8.923803 8.915197 9.256445 20 C 7.376894 5.359683 5.278817 4.930376 5.474306 21 C 8.370751 6.405250 6.525349 6.142857 6.763743 22 C 9.248910 7.484400 7.591492 7.340469 7.878832 23 C 9.245325 7.672717 7.624177 7.538423 7.927538 24 C 8.354832 6.826145 6.591792 6.594007 6.867160 25 C 7.378033 5.627178 5.336117 5.232287 5.557653 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688087 5.080355 4.350369 5.121802 5.095512 30 C 4.360859 4.392169 3.848246 4.420254 4.636860 31 C 3.670337 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372478 2.655411 1.921994 2.478137 3.071393 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124355 5.740322 5.872070 4.948581 5.669575 37 H 8.617765 6.560534 6.818332 6.309489 7.041291 38 H 10.089386 8.347559 8.554470 8.272141 8.857636 39 H 8.600564 7.281812 6.932469 7.069979 7.209784 40 H 6.823124 5.136216 4.616760 4.606906 4.785993 41 H 3.998270 3.821015 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172837 6.060028 43 H 5.011320 5.073067 4.697480 5.095204 5.350196 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227990 0.000000 21 C 4.719710 3.026441 2.501540 3.716230 1.402184 22 C 5.975472 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798956 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751543 10.288327 6.759539 27 C 4.869349 7.232396 6.549339 10.522925 7.366384 28 C 6.123719 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983549 8.547986 12.907244 9.543146 30 C 5.868355 8.212474 7.959490 12.726237 9.090409 31 C 4.526732 6.850624 6.606920 11.485195 7.761884 32 H 6.755057 7.924996 7.037807 8.875317 7.129677 33 H 5.723046 7.621171 7.213011 11.279475 8.074448 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603687 2.938795 37 H 4.826273 2.738452 2.728262 4.581932 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886710 7.129846 6.270822 9.758843 6.901165 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513481 8.772836 8.661212 13.620065 9.866844 44 H 3.380946 5.136995 5.004856 9.877484 6.125031 45 H 2.551098 3.918060 3.530352 8.123079 4.475495 46 H 2.764023 4.794088 4.184387 8.566097 5.079599 47 H 2.689796 4.480943 4.392632 9.427243 5.577713 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033081 9.074313 9.028010 7.919005 6.708067 27 C 8.699079 9.606973 9.361174 8.138778 7.053634 28 C 10.081883 10.990154 10.720334 9.476302 8.415461 29 C 10.842416 11.850345 11.706966 10.517731 9.375579 30 C 10.324198 11.431951 11.451329 10.356723 9.125748 31 C 8.970248 10.101701 10.182174 9.139719 7.877100 32 H 7.909176 8.356786 8.081534 7.312717 6.805644 33 H 9.096083 10.058684 10.111658 9.203602 8.147032 34 H 5.108804 6.001969 5.846328 4.728028 3.535695 35 H 6.800749 8.070123 8.398168 7.541140 6.166369 36 H 2.928609 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251540 9.044785 8.667690 7.393277 6.409441 42 H 11.919869 12.916828 12.744684 11.534950 10.414677 43 H 11.054086 12.214052 12.316565 11.267968 10.004382 44 H 7.091785 8.249189 8.559227 7.780404 6.544198 45 H 5.418989 6.519030 6.815091 6.093750 4.902935 46 H 6.434925 7.421299 7.300132 6.144282 4.914800 47 H 6.773283 7.928649 8.083770 7.120477 5.809606 48 H 7.826721 8.928719 8.928246 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615759 6.440152 7.206163 7.217678 33 H 3.136262 3.644273 4.052970 4.054655 3.593203 34 H 3.193805 3.608974 4.993720 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098465 36 H 7.294992 8.308513 9.595731 10.023720 9.207849 37 H 8.336917 9.143979 10.513565 11.160287 10.517664 38 H 10.053606 10.631730 12.017037 12.847774 12.383292 39 H 8.141663 8.176609 9.460139 10.594214 10.575104 40 H 5.886769 6.115927 7.455469 8.464809 8.306996 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044924 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405154 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479191 0.000000 33 H 3.097820 4.160907 0.000000 34 H 4.431994 4.999035 4.948872 0.000000 35 H 2.827373 7.117697 4.776946 3.481402 0.000000 36 H 7.848139 8.728330 8.546229 5.224234 5.204019 37 H 9.140589 8.371200 9.278419 5.638634 6.814378 38 H 11.037128 9.115542 10.903111 7.026482 8.939480 39 H 9.435238 7.361142 9.473790 5.014754 8.079269 40 H 7.117515 6.436833 7.552824 2.747188 5.623708 41 H 3.368710 5.271362 4.201144 3.168954 4.519355 42 H 3.389585 7.988529 4.821675 6.929528 6.058658 43 H 2.135534 8.008342 4.105455 6.553392 4.570350 44 H 2.801733 5.152644 2.686790 3.638924 2.562765 45 H 4.102390 4.592397 3.791106 2.551827 3.022910 46 H 4.247163 7.396653 6.232320 2.647494 3.061983 47 H 4.426494 8.581574 6.823093 3.881607 2.514063 48 H 3.065146 7.872434 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306541 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206864 8.807371 10.091278 7.329114 5.426653 42 H 11.086757 12.243485 13.919515 11.570071 9.483811 43 H 9.718841 11.164189 13.134074 11.538724 9.227528 44 H 6.028017 7.105964 9.058828 8.293846 6.098454 45 H 4.823549 5.523814 7.339850 6.663856 4.587458 46 H 5.805566 6.870561 8.446504 6.371694 4.036161 47 H 5.371643 6.958650 8.857612 7.540020 5.153687 48 H 6.700745 8.106604 9.918249 8.081836 5.696880 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978336 4.523607 0.000000 45 H 4.562915 7.192734 6.079796 1.772981 0.000000 46 H 3.491010 6.396251 6.058946 4.762475 4.400701 47 H 4.892257 6.873380 5.985401 4.909550 4.820880 48 H 3.550006 5.132240 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897301350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000000241 -0.000000020 2 9 0.000000080 0.000000594 0.000000270 3 9 0.000000204 0.000001005 0.000000284 4 8 0.000000053 0.000000222 -0.000000338 5 7 -0.000000141 -0.000000130 0.000000526 6 7 0.000000053 -0.000000027 0.000000749 7 7 0.000000060 0.000000097 0.000000885 8 7 0.000000059 -0.000000139 -0.000000412 9 7 -0.000000421 -0.000001258 -0.000000658 10 6 0.000000104 -0.000000184 0.000000472 11 6 0.000000240 0.000000315 0.000000846 12 6 0.000000356 0.000000084 0.000000253 13 6 0.000000167 0.000000414 0.000000223 14 6 0.000000106 0.000000038 -0.000000146 15 6 -0.000000018 0.000000420 -0.000000274 16 6 -0.000000198 -0.000000067 -0.000000242 17 6 -0.000000201 -0.000000289 -0.000000510 18 6 -0.000000316 -0.000000482 -0.000000018 19 6 -0.000000458 -0.000001093 -0.000000729 20 6 -0.000000198 -0.000000550 -0.000000437 21 6 -0.000000251 -0.000000838 -0.000000455 22 6 -0.000000121 -0.000001080 -0.000000570 23 6 -0.000000334 -0.000000939 -0.000000386 24 6 -0.000000338 -0.000000682 -0.000000435 25 6 -0.000000104 -0.000000576 -0.000000398 26 6 0.000000294 0.000000451 0.000000192 27 6 0.000000213 0.000000570 0.000000186 28 6 0.000000197 0.000000896 0.000000140 29 6 0.000000364 0.000000983 0.000000424 30 6 0.000000278 0.000000862 0.000000426 31 6 0.000000106 0.000000717 0.000000082 32 1 0.000000031 -0.000000216 0.000000775 33 1 0.000000167 0.000000387 0.000000778 34 1 -0.000000047 -0.000000098 0.000000178 35 1 0.000000101 0.000000346 -0.000000013 36 1 -0.000000150 -0.000000590 -0.000000411 37 1 -0.000000270 -0.000000863 -0.000000375 38 1 -0.000000356 -0.000001190 -0.000000525 39 1 -0.000000242 -0.000000661 -0.000000512 40 1 -0.000000133 -0.000000352 -0.000000453 41 1 0.000000132 0.000000527 0.000000164 42 1 0.000000356 0.000001177 0.000000459 43 1 0.000000293 0.000000984 0.000000462 44 1 0.000000117 0.000000133 0.000000419 45 1 -0.000000045 -0.000000056 0.000000331 46 1 0.000000074 0.000000383 -0.000000405 47 1 0.000000045 0.000000386 -0.000000505 48 1 0.000000119 0.000000614 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000066 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -4.77D-11 DEPred=-1.43D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.35909091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.485620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974932 6.691587 2 9 0 -2.003627 10.810988 2.800685 3 9 0 2.378691 9.373290 -0.043534 4 8 0 1.081966 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112955 10.926786 5.956971 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762721 4.214045 11.975183 10 6 0 3.041599 11.794648 5.598155 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339803 4.376191 15 6 0 -1.360908 7.115040 3.454435 16 6 0 -1.473505 7.892413 5.806010 17 6 0 -2.183347 7.278048 8.048582 18 6 0 -0.863627 7.033493 7.768709 19 6 0 2.979420 4.694996 11.263830 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364939 10.059889 22 6 0 0.815823 5.791419 10.910031 23 6 0 2.015230 5.285476 10.389866 24 6 0 2.268813 5.362936 9.014385 25 6 0 1.328921 5.935792 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972501 28 6 0 1.292593 9.728448 0.660368 29 6 0 0.325421 10.512475 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993763 11.848187 6.108807 33 1 0 0.841421 12.589002 3.495940 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211842 8.971959 4.139195 36 1 0 -2.733398 7.070414 8.955204 37 1 0 -1.028028 6.773306 10.479554 38 1 0 0.624577 5.739840 11.976435 39 1 0 3.197518 4.971898 8.612780 40 1 0 1.520092 5.989977 7.106786 41 1 0 1.956578 8.684923 2.416851 42 1 0 0.447563 10.832057 -0.976953 43 1 0 -1.582524 11.482807 0.372536 44 1 0 -0.939804 11.085917 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477084 6.499360 3.636589 47 1 0 -2.252744 6.509393 3.634593 48 1 0 -1.361430 7.422665 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437630 3.888983 5.596777 2.839472 0.000000 6 N 5.918187 5.188622 6.204032 3.084470 1.348401 7 N 7.623482 5.338844 5.635638 4.481771 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368708 9 N 9.343694 12.686286 13.152296 9.015054 10.156660 10 C 7.200608 5.852156 6.175036 4.054930 2.080286 11 C 6.592676 4.030838 5.232571 3.793919 1.345090 12 C 4.083423 3.011658 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713128 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222688 7.158881 2.932896 4.257998 17 C 1.713459 6.328853 9.522844 4.978924 5.913614 18 C 2.540977 6.344315 8.776014 4.075626 5.330348 19 C 8.184337 11.569829 12.251685 7.980682 9.156935 20 C 3.980199 7.628678 9.475717 4.753254 6.040091 21 C 4.696307 8.719650 10.832599 6.077249 7.038121 22 C 6.070202 9.945193 11.629830 6.963825 7.947074 23 C 6.760149 10.211669 11.211519 6.766882 7.989230 24 C 6.292575 9.302961 9.906609 5.608475 7.124732 25 C 4.977726 7.983200 8.967953 4.470124 6.101121 26 C 5.258974 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645976 3.656087 28 C 7.587224 4.076509 1.342097 4.031134 4.674180 29 C 7.832241 3.615248 2.350053 4.943554 5.149043 30 C 6.917970 2.342494 3.607040 4.794256 4.712977 31 C 5.597735 1.353304 4.065544 3.683143 3.682952 32 H 7.984186 6.927347 6.825311 4.780873 3.122297 33 H 6.780878 3.426224 5.023135 4.279768 2.135418 34 H 4.107566 4.777169 5.736213 0.976542 3.221733 35 H 2.841474 2.284073 6.223285 3.354712 4.114178 36 H 2.448494 7.238961 10.602545 6.042803 6.837488 37 H 4.420317 8.730390 11.362263 6.580460 7.292225 38 H 6.767612 10.808256 12.679059 7.986222 8.798249 39 H 7.118222 9.743066 9.745486 5.795162 7.449788 40 H 4.921007 7.362150 7.956825 3.617944 5.598908 41 H 6.556373 4.511176 2.589502 2.246675 3.767637 42 H 8.866002 4.503258 2.593942 5.987683 6.118056 43 H 7.358198 2.554325 4.507150 5.763673 5.444108 44 H 4.150886 2.310004 6.141865 3.358601 2.072824 45 H 3.490241 3.837741 6.765882 2.723383 2.041691 46 H 4.206339 4.649646 5.473411 2.616815 5.170675 47 H 3.463869 4.388757 6.571204 3.937270 5.953896 48 H 4.608623 3.471171 4.877812 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165234 11.245985 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932374 0.000000 11 C 2.201813 1.320710 5.656394 11.324927 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296248 4.405666 2.967810 10.007291 4.286083 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012183 8.027275 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230962 10.370656 6.482976 1.162281 9.083436 20 C 5.612494 7.850209 2.461055 5.390268 6.832286 21 C 6.527314 8.781611 3.730562 4.829838 7.703870 22 C 7.251714 9.502131 4.874919 3.508114 8.319187 23 C 7.175270 9.381411 5.086048 2.591316 8.147592 24 C 6.350473 8.512148 4.248104 3.509706 7.323575 25 C 5.516701 7.707592 2.867415 4.831874 6.624765 26 C 4.029907 4.367321 4.424533 11.343382 4.657592 27 C 4.405104 4.470035 5.182392 11.512809 4.780385 28 C 5.492086 5.049187 6.531704 12.827128 5.631159 29 C 6.183698 5.512568 7.205237 13.915912 6.307438 30 C 5.923182 5.425257 6.685440 13.785930 6.214363 31 C 4.914946 4.873025 5.359981 12.565623 5.439392 32 H 2.099875 2.149909 6.339076 9.630570 1.081780 33 H 3.230547 2.148194 6.152335 12.270756 3.145010 34 H 3.233822 5.008842 1.918663 8.161361 4.367767 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880998 8.917274 3.349076 7.712242 8.181610 37 H 6.897169 9.108589 4.071665 5.633649 8.099617 38 H 8.084159 10.316582 5.833854 3.489413 9.120590 39 H 6.609863 8.654948 4.888185 3.492786 7.460710 40 H 5.103493 7.185844 2.519625 5.646646 6.187500 41 H 4.193191 4.530799 4.925957 10.705728 4.579121 42 H 7.131746 6.238969 8.278718 14.917983 7.133558 43 H 6.719496 6.099579 7.445999 14.697890 6.984758 44 H 3.257114 3.959034 4.083494 10.970523 4.115810 45 H 2.513536 4.184656 2.758888 9.213838 3.743958 46 H 5.629793 6.947293 2.986556 9.629681 6.653491 47 H 6.630696 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363277 8.961940 8.923795 8.915193 9.256441 20 C 7.376889 5.359674 5.278811 4.930374 5.474305 21 C 8.370719 6.405223 6.525332 6.142852 6.763747 22 C 9.248881 7.484374 7.591477 7.340464 7.878835 23 C 9.245322 7.672707 7.624170 7.538420 7.927535 24 C 8.354856 6.826153 6.591795 6.594006 6.867152 25 C 7.378059 5.627190 5.336123 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532266 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080356 4.350369 5.121805 5.095516 30 C 4.360861 4.392172 3.848247 4.420256 4.636861 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129561 4.454551 5.212137 6.624355 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071392 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617711 6.560491 6.818307 6.309481 7.041299 38 H 10.089342 8.347524 8.554449 8.272135 8.857641 39 H 8.600608 7.281832 6.932480 7.069980 7.209773 40 H 6.823178 5.136247 4.616780 4.606909 4.785979 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095206 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759534 27 C 4.869351 7.232394 6.549336 10.522914 7.366377 28 C 6.123721 8.524807 7.901936 11.858096 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850623 6.606919 11.485189 7.761881 32 H 6.755062 7.924998 7.037811 8.875319 7.129680 33 H 5.723046 7.621154 7.213004 11.279472 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260687 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603685 2.938795 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886711 7.129843 6.270818 9.758829 6.901157 42 H 7.638102 10.050520 9.624704 13.925179 10.613746 43 H 6.513483 8.772837 8.661212 13.620059 9.866842 44 H 3.380942 5.136982 5.004846 9.877473 6.125021 45 H 2.551099 3.918049 3.530344 8.123069 4.475486 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074298 9.028003 7.919008 6.708073 27 C 8.699063 9.606956 9.361164 8.138778 7.053638 28 C 10.081867 10.990137 10.720324 9.476302 8.415464 29 C 10.842401 11.850330 11.706957 10.517732 9.375582 30 C 10.324185 11.431938 11.451322 10.356726 9.125753 31 C 8.970235 10.101689 10.182169 9.139723 7.877106 32 H 7.909151 8.356763 8.081537 7.312750 6.805679 33 H 9.096050 10.058655 10.111654 9.203625 8.147056 34 H 5.108788 6.001954 5.846320 4.728031 3.535701 35 H 6.800745 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251522 9.044766 8.667678 7.393276 6.409443 42 H 11.919855 12.916813 12.744675 11.534951 10.414680 43 H 11.054074 12.214040 12.316560 11.267971 10.004387 44 H 7.091756 8.249164 8.559216 7.780410 6.544207 45 H 5.418959 6.519004 6.815082 6.093759 4.902948 46 H 6.434931 7.421303 7.300130 6.144273 4.914790 47 H 6.773293 7.928656 8.083767 7.120463 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615729 6.440117 7.206132 7.217658 33 H 3.136281 3.644300 4.052999 4.054677 3.593218 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294991 8.308512 9.595731 10.023721 9.207850 37 H 8.336894 9.143956 10.513542 11.160266 10.517643 38 H 10.053586 10.631707 12.017014 12.847753 12.383273 39 H 8.141673 8.176617 9.460146 10.594221 10.575114 40 H 5.886787 6.115943 7.455483 8.464823 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486916 5.711446 6.133840 5.429308 46 H 3.321228 3.652120 4.734624 5.440580 5.223455 47 H 4.004872 4.723967 5.637176 5.958868 5.405158 48 H 2.663114 3.187380 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827374 7.117696 4.776943 3.481403 0.000000 36 H 7.848139 8.728332 8.546209 5.224231 5.204021 37 H 9.140569 8.371155 9.278363 5.638611 6.814370 38 H 11.037110 9.115502 10.903065 7.026463 8.939474 39 H 9.435248 7.361198 9.473833 5.014765 8.079271 40 H 7.117531 6.436896 7.552876 2.747212 5.623712 41 H 3.368710 5.271328 4.201172 3.168951 4.519357 42 H 3.389584 7.988495 4.821696 6.929527 6.058661 43 H 2.135534 8.008326 4.105463 6.553393 4.570352 44 H 2.801738 5.152646 2.686778 3.638923 2.562763 45 H 4.102395 4.592404 3.791101 2.551828 3.022913 46 H 4.247159 7.396640 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823103 3.881604 2.514066 48 H 3.065145 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300539 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807345 10.091253 7.329121 5.426669 42 H 11.086758 12.243463 13.919493 11.570078 9.483823 43 H 9.718843 11.164170 13.134057 11.538733 9.227542 44 H 6.028003 7.105921 9.058793 8.293863 6.098480 45 H 4.823537 5.523768 7.339814 6.663877 4.587492 46 H 5.805576 6.870571 8.446512 6.371681 4.036143 47 H 5.371654 6.958668 8.857625 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523613 0.000000 45 H 4.562910 7.192735 6.079801 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762471 4.400700 47 H 4.892261 6.873387 5.985405 4.909551 4.820882 48 H 3.550014 5.132246 4.546219 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900857047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000027 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3590 1033. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000169 -0.000000034 -0.000000521 2 9 0.000000297 0.000000493 0.000000343 3 9 0.000000361 0.000000922 0.000000190 4 8 -0.000000017 0.000000068 0.000000442 5 7 0.000000334 0.000000198 0.000000614 6 7 0.000000004 -0.000000198 0.000000226 7 7 0.000000288 0.000000169 0.000000820 8 7 -0.000000361 -0.000000130 -0.000000154 9 7 -0.000000348 -0.000001328 -0.000000601 10 6 0.000000002 -0.000000068 0.000001025 11 6 -0.000000044 0.000000028 0.000000607 12 6 -0.000000195 0.000000071 0.000000429 13 6 -0.000000031 0.000000085 -0.000000036 14 6 -0.000000050 0.000000462 -0.000000025 15 6 0.000000130 0.000000408 -0.000000400 16 6 0.000000335 -0.000000044 -0.000000098 17 6 -0.000000135 -0.000000537 -0.000000152 18 6 0.000000153 -0.000000324 -0.000000729 19 6 -0.000000431 -0.000001071 -0.000000614 20 6 -0.000000191 -0.000000637 -0.000000331 21 6 -0.000000258 -0.000000852 -0.000000354 22 6 -0.000000377 -0.000001014 -0.000000426 23 6 -0.000000210 -0.000000995 -0.000000601 24 6 -0.000000156 -0.000000729 -0.000000441 25 6 -0.000000220 -0.000000494 -0.000000472 26 6 0.000000029 0.000000580 0.000000151 27 6 0.000000083 0.000000687 0.000000224 28 6 0.000000305 0.000000806 0.000000432 29 6 0.000000216 0.000001029 0.000000270 30 6 0.000000213 0.000000922 0.000000384 31 6 0.000000320 0.000000549 0.000000562 32 1 0.000000080 -0.000000191 0.000000781 33 1 0.000000203 0.000000331 0.000000754 34 1 0.000000063 0.000000157 -0.000000389 35 1 0.000000057 0.000000255 -0.000000054 36 1 -0.000000259 -0.000000566 -0.000000345 37 1 -0.000000284 -0.000000919 -0.000000396 38 1 -0.000000375 -0.000001226 -0.000000501 39 1 -0.000000242 -0.000000624 -0.000000539 40 1 -0.000000148 -0.000000305 -0.000000365 41 1 0.000000143 0.000000530 0.000000029 42 1 0.000000339 0.000001201 0.000000384 43 1 0.000000303 0.000000994 0.000000449 44 1 0.000000080 0.000000153 0.000000406 45 1 0.000000053 -0.000000139 0.000000178 46 1 -0.000000021 0.000000337 -0.000000421 47 1 0.000000027 0.000000410 -0.000000478 48 1 0.000000102 0.000000583 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000470 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 0.000000074 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= 3.46D-11 DEPred=-1.49D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.73353171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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-0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.781635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691586 2 9 0 -2.003623 10.810998 2.800693 3 9 0 2.378671 9.373273 -0.043549 4 8 0 1.081967 8.428591 4.470357 5 7 0 1.113433 11.198613 5.093698 6 7 0 2.112953 10.926793 5.956980 7 7 0 2.706348 12.604612 4.562059 8 7 0 -0.487935 7.381320 6.489935 9 7 0 3.762718 4.214045 11.975191 10 6 0 3.041605 11.794648 5.598166 11 6 0 1.484740 12.195775 4.270856 12 6 0 -0.111026 10.433435 5.112738 13 6 0 -0.055894 9.193769 4.179898 14 6 0 -1.351454 8.339810 4.376194 15 6 0 -1.360913 7.115046 3.454440 16 6 0 -1.473501 7.892420 5.806013 17 6 0 -2.183347 7.278043 8.048580 18 6 0 -0.863624 7.033494 7.768711 19 6 0 2.979418 4.694997 11.263837 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114493 6.364902 10.059887 22 6 0 0.815804 5.791382 10.910030 23 6 0 2.015230 5.285476 10.389871 24 6 0 2.268832 5.362974 9.014396 25 6 0 1.328941 5.935830 8.172666 26 6 0 0.064168 9.648492 2.730732 27 6 0 1.180761 9.295836 1.972493 28 6 0 1.292579 9.728438 0.660358 29 6 0 0.325407 10.512469 0.051781 30 6 0 -0.793242 10.871531 0.796050 31 6 0 -0.902962 10.438555 2.106962 32 1 0 3.993763 11.848190 6.108830 33 1 0 0.841457 12.588978 3.495910 34 1 0 0.910508 7.991739 5.326742 35 1 0 -2.211841 8.971967 4.139200 36 1 0 -2.733400 7.070407 8.955200 37 1 0 -1.028063 6.773237 10.479548 38 1 0 0.624542 5.739773 11.976430 39 1 0 3.197552 4.971966 8.612795 40 1 0 1.520127 5.990044 7.106800 41 1 0 1.956570 8.684913 2.416838 42 1 0 0.447544 10.832048 -0.976961 43 1 0 -1.582531 11.482811 0.372539 44 1 0 -0.939796 11.085927 4.832628 45 1 0 -0.256293 10.108692 6.144611 46 1 0 -0.477093 6.499361 3.636593 47 1 0 -2.252753 6.509404 3.634600 48 1 0 -1.361436 7.422669 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637522 4.240815 4.790534 0.000000 5 N 5.437638 3.888979 5.596785 2.839466 0.000000 6 N 5.918188 5.188619 6.204062 3.084477 1.348400 7 N 7.623491 5.338848 5.635651 4.481761 2.190172 8 N 2.553851 5.260277 7.407545 2.764067 4.368705 9 N 9.343695 12.686288 13.152313 9.015062 10.156665 10 C 7.200610 5.852158 6.175070 4.054932 2.080287 11 C 6.592689 4.030839 5.232564 3.793903 1.345090 12 C 4.083432 3.011649 5.823216 2.419771 1.444009 13 C 4.031021 2.882930 4.878200 1.401640 2.494345 14 C 2.844876 3.002383 5.875033 2.436860 3.842296 15 C 3.713118 3.807955 5.596428 2.953837 5.048275 16 C 1.735385 4.222686 7.158878 2.932895 4.257997 17 C 1.713459 6.328854 9.522844 4.978927 5.913625 18 C 2.540978 6.344315 8.776016 4.075629 5.330353 19 C 8.184338 11.569831 12.251699 7.980690 9.156940 20 C 3.980199 7.628679 9.475723 4.753259 6.040097 21 C 4.696306 8.719661 10.832617 6.077267 7.038154 22 C 6.070202 9.945203 11.629849 6.963842 7.947104 23 C 6.760150 10.211670 11.211531 6.766890 7.989235 24 C 6.292577 9.302953 9.906610 5.608470 7.124711 25 C 4.977728 7.983191 8.967951 4.470116 6.101096 26 C 5.258973 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645978 3.656093 28 C 7.587220 4.076508 1.342097 4.031136 4.674186 29 C 7.832237 3.615248 2.350053 4.943556 5.149048 30 C 6.917967 2.342494 3.607040 4.794257 4.712979 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927350 6.825358 4.780879 3.122297 33 H 6.780896 3.426225 5.023103 4.279745 2.135418 34 H 4.107567 4.777165 5.736215 0.976541 3.221727 35 H 2.841471 2.284074 6.223282 3.354712 4.114179 36 H 2.448494 7.238961 10.602545 6.042806 6.837501 37 H 4.420315 8.730410 11.362288 6.580486 7.292280 38 H 6.767611 10.808271 12.679085 7.986245 8.798293 39 H 7.118225 9.743051 9.745479 5.795148 7.449747 40 H 4.921011 7.362131 7.956810 3.617917 5.598854 41 H 6.556371 4.511176 2.589501 2.246680 3.767644 42 H 8.865998 4.503258 2.593943 5.987686 6.118062 43 H 7.358195 2.554326 4.507151 5.763673 5.444109 44 H 4.150900 2.309995 6.141866 3.358601 2.072826 45 H 3.490251 3.837731 6.765885 2.723381 2.041690 46 H 4.206328 4.649649 5.473409 2.616822 5.170677 47 H 3.463855 4.388756 6.571196 3.937274 5.953894 48 H 4.608615 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418951 0.000000 9 N 9.165237 11.245980 7.628087 0.000000 10 C 1.320725 1.357187 5.721046 9.932371 0.000000 11 C 2.201813 1.320710 5.656389 11.324927 2.084822 12 C 2.429451 3.599286 3.369591 10.038923 3.468086 13 C 3.296254 4.405665 2.967811 10.007300 4.286089 14 C 4.603638 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169736 10.357153 6.773212 16 C 4.700305 6.420539 1.303961 8.888599 5.971328 17 C 6.012185 8.027284 2.305312 7.756420 7.328327 18 C 5.224955 7.352869 1.377458 6.859068 6.529216 19 C 8.230964 10.370652 6.482978 1.162281 9.083432 20 C 5.612495 7.850208 2.461056 5.390269 6.832283 21 C 6.527343 8.781643 3.730566 4.829838 7.703898 22 C 7.251741 9.502158 4.874923 3.508114 8.319212 23 C 7.175272 9.381407 5.086049 2.591316 8.147589 24 C 6.350446 8.512112 4.248104 3.509707 7.323539 25 C 5.516670 7.707554 2.867413 4.831875 6.624727 26 C 4.029920 4.367325 4.424534 11.343391 4.657606 27 C 4.405127 4.470042 5.182394 11.512822 4.780409 28 C 5.492111 5.049198 6.531705 12.827142 5.631187 29 C 6.183718 5.512582 7.205237 13.915924 6.307464 30 C 5.923194 5.425268 6.685441 13.785938 6.214380 31 C 4.914953 4.873031 5.359981 12.565630 5.439403 32 H 2.099875 2.149909 6.339068 9.630563 1.081780 33 H 3.230546 2.148194 6.152331 12.270757 3.145011 34 H 3.233824 5.008830 1.918665 8.161370 4.367763 35 H 5.082275 6.128908 3.320838 10.942391 6.139609 36 H 6.881001 8.917286 3.349076 7.712243 8.181614 37 H 6.897219 9.108647 4.071672 5.633648 8.099670 38 H 8.084202 10.316629 5.833858 3.489412 9.120634 39 H 6.609816 8.654885 4.888183 3.492787 7.460650 40 H 5.103432 7.185774 2.519620 5.646646 6.187430 41 H 4.193219 4.530804 4.925959 10.705743 4.579148 42 H 7.131768 6.238985 8.278719 14.917996 7.133586 43 H 6.719505 6.099590 7.445999 14.697897 6.984773 44 H 3.257111 3.959038 4.083498 10.970533 4.115810 45 H 2.513528 4.184655 2.758888 9.213847 3.743953 46 H 5.629804 6.947293 2.986558 9.629687 6.653500 47 H 6.630699 7.912296 3.468106 10.536604 7.734315 48 H 6.079522 6.931704 4.176628 11.319185 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542524 1.564050 0.000000 15 C 5.880313 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965422 2.519398 1.503142 2.479291 17 C 7.204869 4.782278 4.812771 3.912264 4.670020 18 C 6.663253 4.379519 4.266004 3.667916 4.343602 19 C 10.363277 8.961949 8.923803 8.915197 9.256446 20 C 7.376893 5.359683 5.278817 4.930376 5.474306 21 C 8.370753 6.405253 6.525350 6.142858 6.763743 22 C 9.248911 7.484401 7.591493 7.340470 7.878833 23 C 9.245323 7.672717 7.624177 7.538423 7.927540 24 C 8.354827 6.826143 6.591791 6.594007 6.867163 25 C 7.378028 5.627176 5.336116 5.232287 5.557655 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712751 3.581060 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121802 5.095512 30 C 4.360860 4.392169 3.848246 4.420254 4.636859 31 C 3.670338 3.108357 2.562046 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624356 7.623713 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372476 2.655411 1.921994 2.478137 3.071394 35 H 4.906626 2.738081 2.167708 1.093643 2.154328 36 H 8.124357 5.740324 5.872071 4.948581 5.669575 37 H 8.617769 6.560538 6.818334 6.309490 7.041290 38 H 10.089389 8.347562 8.554472 8.272142 8.857636 39 H 8.600556 7.281808 6.932468 7.069980 7.209787 40 H 6.823117 5.136212 4.616758 4.606906 4.785997 41 H 3.998269 3.821016 2.723477 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172837 6.060028 43 H 5.011321 5.073066 4.697479 5.095204 5.350196 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217813 2.780724 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026441 2.501541 3.716229 1.402184 22 C 5.975472 4.403744 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240983 5.751543 10.288327 6.759539 27 C 4.869349 7.232396 6.549339 10.522925 7.366384 28 C 6.123719 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983549 8.547986 12.907244 9.543146 30 C 5.868355 8.212475 7.959490 12.726237 9.090409 31 C 4.526732 6.850624 6.606920 11.485195 7.761884 32 H 6.755056 7.924996 7.037806 8.875312 7.129674 33 H 5.723047 7.621173 7.213011 11.279473 8.074448 34 H 2.433735 4.182070 3.166858 7.099155 3.777699 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581931 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032569 2.684992 4.592127 2.151248 41 H 4.886710 7.129846 6.270822 9.758844 6.901165 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513481 8.772836 8.661212 13.620065 9.866844 44 H 3.380947 5.136998 5.004857 9.877483 6.125032 45 H 2.551099 3.918062 3.530353 8.123078 4.475495 46 H 2.764023 4.794087 4.184387 8.566098 5.079600 47 H 2.689796 4.480942 4.392632 9.427244 5.577714 48 H 3.434259 5.704079 5.399929 10.234579 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033082 9.074314 9.028010 7.919005 6.708066 27 C 8.699081 9.606975 9.361174 8.138777 7.053633 28 C 10.081884 10.990155 10.720335 9.476302 8.415461 29 C 10.842417 11.850346 11.706966 10.517730 9.375578 30 C 10.324199 11.431952 11.451329 10.356723 9.125747 31 C 8.970249 10.101702 10.182174 9.139718 7.877099 32 H 7.909176 8.356786 8.081530 7.312710 6.805637 33 H 9.096085 10.058685 10.111656 9.203598 8.147028 34 H 5.108805 6.001970 5.846328 4.728027 3.535694 35 H 6.800749 8.070123 8.398168 7.541140 6.166369 36 H 2.928609 4.249013 5.271978 5.285940 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396059 3.872995 3.394127 2.143058 1.084233 41 H 8.251542 9.044787 8.667691 7.393277 6.409440 42 H 11.919870 12.916830 12.744685 11.534950 10.414677 43 H 11.054087 12.214053 12.316566 11.267967 10.004381 44 H 7.091787 8.249191 8.559227 7.780402 6.544197 45 H 5.418991 6.519032 6.815091 6.093748 4.902933 46 H 6.434925 7.421300 7.300134 6.144285 4.914802 47 H 6.773282 7.928649 8.083772 7.120480 5.809609 48 H 7.826722 8.928720 8.928247 7.816244 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629559 5.615761 6.440155 7.206166 7.217680 33 H 3.136261 3.644271 4.052969 4.054654 3.593203 34 H 3.193805 3.608974 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995553 5.051511 4.098466 36 H 7.294993 8.308513 9.595731 10.023720 9.207849 37 H 8.336919 9.143981 10.513567 11.160289 10.517666 38 H 10.053608 10.631732 12.017038 12.847776 12.383293 39 H 8.141662 8.176608 9.460138 10.594213 10.575103 40 H 5.886768 6.115925 7.455467 8.464808 8.306995 41 H 2.146671 1.082843 2.148267 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044924 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652121 4.734624 5.440581 5.223457 47 H 4.004869 4.723963 5.637169 5.958861 5.405154 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479192 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431993 4.999033 4.948870 0.000000 35 H 2.827373 7.117697 4.776947 3.481402 0.000000 36 H 7.848140 8.728331 8.546232 5.224235 5.204018 37 H 9.140591 8.371204 9.278424 5.638636 6.814378 38 H 11.037129 9.115544 10.903113 7.026484 8.939480 39 H 9.435236 7.361131 9.473783 5.014753 8.079269 40 H 7.117513 6.436823 7.552817 2.747185 5.623708 41 H 3.368710 5.271364 4.201142 3.168954 4.519356 42 H 3.389585 7.988533 4.821675 6.929528 6.058658 43 H 2.135534 8.008344 4.105456 6.553392 4.570351 44 H 2.801732 5.152644 2.686790 3.638924 2.562765 45 H 4.102389 4.592397 3.791107 2.551827 3.022909 46 H 4.247162 7.396653 6.232319 2.647495 3.061983 47 H 4.426494 8.581574 6.823093 3.881608 2.514063 48 H 3.065146 7.872435 5.721158 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306539 0.000000 38 H 4.708948 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206864 8.807373 10.091280 7.329113 5.426651 42 H 11.086757 12.243487 13.919516 11.570071 9.483809 43 H 9.718841 11.164190 13.134075 11.538722 9.227527 44 H 6.028019 7.105969 9.058831 8.293843 6.098451 45 H 4.823551 5.523819 7.339853 6.663853 4.587454 46 H 5.805565 6.870560 8.446505 6.371698 4.036165 47 H 5.371641 6.958648 8.857611 7.540024 5.153691 48 H 6.700744 8.106603 9.918250 8.081839 5.696883 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978335 4.523607 0.000000 45 H 4.562915 7.192734 6.079796 1.772981 0.000000 46 H 3.491010 6.396250 6.058945 4.762476 4.400701 47 H 4.892257 6.873380 5.985401 4.909551 4.820880 48 H 3.550006 5.132240 4.546219 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897553942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3568. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3568. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000000256 0.000000016 2 9 0.000000051 0.000000605 0.000000278 3 9 0.000000181 0.000001012 0.000000300 4 8 0.000000069 0.000000235 -0.000000402 5 7 -0.000000151 -0.000000133 0.000000505 6 7 0.000000036 -0.000000028 0.000000782 7 7 0.000000018 0.000000098 0.000000865 8 7 0.000000097 -0.000000164 -0.000000376 9 7 -0.000000431 -0.000001252 -0.000000667 10 6 0.000000127 -0.000000189 0.000000452 11 6 0.000000260 0.000000324 0.000000869 12 6 0.000000385 0.000000088 0.000000234 13 6 0.000000188 0.000000428 0.000000251 14 6 0.000000120 0.000000004 -0.000000163 15 6 -0.000000025 0.000000427 -0.000000265 16 6 -0.000000252 -0.000000046 -0.000000274 17 6 -0.000000172 -0.000000286 -0.000000515 18 6 -0.000000361 -0.000000489 0.000000042 19 6 -0.000000367 -0.000001149 -0.000000653 20 6 -0.000000218 -0.000000536 -0.000000472 21 6 -0.000000268 -0.000000825 -0.000000465 22 6 -0.000000176 -0.000001054 -0.000000562 23 6 -0.000000343 -0.000000936 -0.000000378 24 6 -0.000000347 -0.000000668 -0.000000510 25 6 -0.000000118 -0.000000569 -0.000000402 26 6 0.000000305 0.000000437 0.000000218 27 6 0.000000243 0.000000559 0.000000162 28 6 0.000000177 0.000000920 0.000000100 29 6 0.000000377 0.000000973 0.000000448 30 6 0.000000301 0.000000855 0.000000411 31 6 0.000000083 0.000000743 0.000000025 32 1 0.000000031 -0.000000216 0.000000774 33 1 0.000000179 0.000000384 0.000000791 34 1 -0.000000064 -0.000000120 0.000000229 35 1 0.000000096 0.000000359 -0.000000013 36 1 -0.000000132 -0.000000587 -0.000000446 37 1 -0.000000262 -0.000000863 -0.000000375 38 1 -0.000000358 -0.000001190 -0.000000514 39 1 -0.000000224 -0.000000670 -0.000000516 40 1 -0.000000129 -0.000000355 -0.000000461 41 1 0.000000137 0.000000521 0.000000175 42 1 0.000000354 0.000001171 0.000000477 43 1 0.000000297 0.000000980 0.000000466 44 1 0.000000113 0.000000133 0.000000420 45 1 -0.000000057 -0.000000061 0.000000350 46 1 0.000000087 0.000000382 -0.000000402 47 1 0.000000042 0.000000385 -0.000000505 48 1 0.000000120 0.000000619 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000074 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= -9.55D-12 DEPred=-1.78D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.72041357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11217 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00001 0.00001 -3.10705 D13 0.04421 0.00000 0.00000 0.00001 0.00001 0.04422 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52605 0.00000 0.00000 0.00002 0.00002 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61698 0.00000 0.00000 0.00002 0.00002 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 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0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000024 0.000004 NO Predicted change in Energy=-1.785852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974931 6.691587 2 9 0 -2.003627 10.810988 2.800685 3 9 0 2.378692 9.373290 -0.043533 4 8 0 1.081965 8.428586 4.470359 5 7 0 1.113423 11.198613 5.093704 6 7 0 2.112956 10.926785 5.956970 7 7 0 2.706326 12.604626 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762721 4.214046 11.975183 10 6 0 3.041600 11.794647 5.598154 11 6 0 1.484715 12.195789 4.270873 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339803 4.376191 15 6 0 -1.360908 7.115041 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033493 7.768709 19 6 0 2.979420 4.694997 11.263830 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364938 10.059889 22 6 0 0.815823 5.791419 10.910031 23 6 0 2.015230 5.285476 10.389866 24 6 0 2.268813 5.362937 9.014385 25 6 0 1.328921 5.935793 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972502 28 6 0 1.292593 9.728448 0.660368 29 6 0 0.325422 10.512475 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993764 11.848185 6.108806 33 1 0 0.841420 12.589003 3.495941 34 1 0 0.910505 7.991733 5.326743 35 1 0 -2.211842 8.971959 4.139195 36 1 0 -2.733398 7.070413 8.955204 37 1 0 -1.028029 6.773305 10.479554 38 1 0 0.624576 5.739839 11.976435 39 1 0 3.197519 4.971900 8.612780 40 1 0 1.520093 5.989979 7.106786 41 1 0 1.956578 8.684923 2.416852 42 1 0 0.447563 10.832057 -0.976953 43 1 0 -1.582524 11.482807 0.372536 44 1 0 -0.939804 11.085917 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477085 6.499361 3.636589 47 1 0 -2.252745 6.509393 3.634593 48 1 0 -1.361431 7.422665 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437630 3.888983 5.596777 2.839472 0.000000 6 N 5.918188 5.188622 6.204031 3.084470 1.348401 7 N 7.623483 5.338844 5.635638 4.481772 2.190172 8 N 2.553851 5.260279 7.407544 2.764065 4.368708 9 N 9.343694 12.686286 13.152296 9.015053 10.156659 10 C 7.200608 5.852157 6.175035 4.054930 2.080286 11 C 6.592677 4.030838 5.232571 3.793920 1.345090 12 C 4.083424 3.011658 5.823213 2.419772 1.444008 13 C 4.031020 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713128 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222688 7.158881 2.932896 4.257998 17 C 1.713459 6.328854 9.522844 4.978924 5.913615 18 C 2.540977 6.344316 8.776013 4.075626 5.330348 19 C 8.184337 11.569829 12.251684 7.980681 9.156934 20 C 3.980199 7.628678 9.475716 4.753253 6.040091 21 C 4.696307 8.719651 10.832599 6.077249 7.038121 22 C 6.070202 9.945194 11.629829 6.963825 7.947074 23 C 6.760149 10.211669 11.211519 6.766882 7.989229 24 C 6.292575 9.302961 9.906608 5.608474 7.124731 25 C 4.977726 7.983200 8.967952 4.470124 6.101120 26 C 5.258974 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645976 3.656087 28 C 7.587224 4.076509 1.342097 4.031133 4.674179 29 C 7.832242 3.615248 2.350053 4.943554 5.149043 30 C 6.917970 2.342494 3.607040 4.794256 4.712977 31 C 5.597735 1.353304 4.065543 3.683143 3.682952 32 H 7.984187 6.927348 6.825310 4.780873 3.122297 33 H 6.780878 3.426224 5.023136 4.279769 2.135418 34 H 4.107566 4.777169 5.736213 0.976542 3.221733 35 H 2.841474 2.284073 6.223286 3.354712 4.114178 36 H 2.448495 7.238962 10.602545 6.042803 6.837489 37 H 4.420317 8.730390 11.362263 6.580460 7.292226 38 H 6.767612 10.808256 12.679059 7.986222 8.798249 39 H 7.118222 9.743066 9.745485 5.795162 7.449786 40 H 4.921007 7.362150 7.956824 3.617943 5.598907 41 H 6.556373 4.511176 2.589502 2.246675 3.767637 42 H 8.866003 4.503258 2.593942 5.987683 6.118056 43 H 7.358199 2.554325 4.507150 5.763673 5.444109 44 H 4.150888 2.310005 6.141865 3.358601 2.072824 45 H 3.490242 3.837741 6.765882 2.723384 2.041691 46 H 4.206339 4.649645 5.473411 2.616815 5.170674 47 H 3.463869 4.388757 6.571204 3.937270 5.953896 48 H 4.608622 3.471170 4.877813 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165232 11.245983 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932372 0.000000 11 C 2.201813 1.320710 5.656393 11.324926 2.084822 12 C 2.429452 3.599285 3.369589 10.038912 3.468086 13 C 3.296248 4.405666 2.967810 10.007291 4.286083 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732347 6.921329 3.169733 10.357147 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012183 8.027276 2.305312 7.756419 7.328325 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230960 10.370655 6.482976 1.162281 9.083434 20 C 5.612494 7.850208 2.461055 5.390268 6.832285 21 C 6.527314 8.781611 3.730562 4.829838 7.703870 22 C 7.251714 9.502130 4.874919 3.508114 8.319187 23 C 7.175269 9.381410 5.086048 2.591316 8.147591 24 C 6.350471 8.512147 4.248104 3.509706 7.323573 25 C 5.516699 7.707591 2.867415 4.831874 6.624764 26 C 4.029907 4.367321 4.424533 11.343381 4.657592 27 C 4.405103 4.470035 5.182392 11.512809 4.780384 28 C 5.492085 5.049186 6.531704 12.827128 5.631158 29 C 6.183697 5.512568 7.205237 13.915912 6.307438 30 C 5.923182 5.425257 6.685440 13.785929 6.214363 31 C 4.914946 4.873025 5.359981 12.565623 5.439392 32 H 2.099875 2.149909 6.339076 9.630568 1.081780 33 H 3.230547 2.148194 6.152335 12.270755 3.145010 34 H 3.233821 5.008841 1.918663 8.161361 4.367766 35 H 5.082275 6.128904 3.320837 10.942388 6.139607 36 H 6.880999 8.917275 3.349076 7.712242 8.181611 37 H 6.897169 9.108589 4.071665 5.633649 8.099618 38 H 8.084160 10.316583 5.833854 3.489413 9.120590 39 H 6.609861 8.654945 4.888185 3.492785 7.460707 40 H 5.103491 7.185842 2.519625 5.646646 6.187498 41 H 4.193190 4.530799 4.925956 10.705727 4.579120 42 H 7.131746 6.238969 8.278718 14.917982 7.133558 43 H 6.719496 6.099579 7.445999 14.697890 6.984758 44 H 3.257114 3.959034 4.083494 10.970523 4.115810 45 H 2.513537 4.184656 2.758888 9.213838 3.743959 46 H 5.629793 6.947293 2.986556 9.629682 6.653491 47 H 6.630696 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782267 4.812767 3.912265 4.670027 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363276 8.961939 8.923795 8.915193 9.256441 20 C 7.376889 5.359674 5.278811 4.930374 5.474306 21 C 8.370719 6.405223 6.525333 6.142852 6.763747 22 C 9.248881 7.484374 7.591477 7.340464 7.878835 23 C 9.245321 7.672707 7.624170 7.538420 7.927536 24 C 8.354854 6.826152 6.591795 6.594006 6.867153 25 C 7.378058 5.627189 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532266 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080356 4.350369 5.121805 5.095516 30 C 4.360861 4.392172 3.848247 4.420256 4.636861 31 C 3.670340 3.108362 2.562048 3.123348 3.615402 32 H 3.129561 4.454551 5.212136 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071392 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124341 5.740312 5.872067 4.948582 5.669583 37 H 8.617711 6.560491 6.818307 6.309481 7.041298 38 H 10.089342 8.347524 8.554449 8.272135 8.857641 39 H 8.600607 7.281831 6.932480 7.069980 7.209774 40 H 6.823177 5.136246 4.616779 4.606909 4.785980 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011320 5.073071 4.697481 5.095206 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826373 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751540 10.288319 6.759534 27 C 4.869351 7.232394 6.549336 10.522913 7.366377 28 C 6.123721 8.524807 7.901936 11.858095 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850623 6.606919 11.485189 7.761881 32 H 6.755062 7.924998 7.037811 8.875318 7.129680 33 H 5.723046 7.621155 7.213004 11.279471 8.074441 34 H 2.433736 4.182066 3.166854 7.099146 3.777693 35 H 2.118686 4.260687 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067401 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886711 7.129843 6.270818 9.758829 6.901157 42 H 7.638102 10.050520 9.624704 13.925178 10.613746 43 H 6.513483 8.772837 8.661212 13.620058 9.866842 44 H 3.380942 5.136983 5.004846 9.877473 6.125021 45 H 2.551099 3.918049 3.530344 8.123069 4.475486 46 H 2.764025 4.794097 4.184391 8.566094 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704085 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788753 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074298 9.028003 7.919008 6.708072 27 C 8.699063 9.606956 9.361164 8.138778 7.053637 28 C 10.081867 10.990137 10.720324 9.476302 8.415464 29 C 10.842401 11.850330 11.706957 10.517731 9.375582 30 C 10.324185 11.431938 11.451322 10.356725 9.125753 31 C 8.970235 10.101689 10.182169 9.139723 7.877106 32 H 7.909151 8.356763 8.081536 7.312748 6.805677 33 H 9.096050 10.058654 10.111653 9.203624 8.147055 34 H 5.108788 6.001954 5.846320 4.728030 3.535701 35 H 6.800745 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251522 9.044766 8.667678 7.393276 6.409442 42 H 11.919855 12.916813 12.744675 11.534950 10.414680 43 H 11.054075 12.214040 12.316560 11.267971 10.004387 44 H 7.091757 8.249164 8.559216 7.780409 6.544207 45 H 5.418959 6.519004 6.815082 6.093758 4.902947 46 H 6.434932 7.421304 7.300131 6.144274 4.914791 47 H 6.773293 7.928656 8.083767 7.120464 5.809592 48 H 7.826724 8.928721 8.928243 7.816237 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615729 6.440116 7.206132 7.217658 33 H 3.136282 3.644301 4.053000 4.054678 3.593219 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098468 36 H 7.294991 8.308512 9.595731 10.023721 9.207850 37 H 8.336894 9.143956 10.513542 11.160266 10.517644 38 H 10.053586 10.631707 12.017014 12.847753 12.383273 39 H 8.141673 8.176616 9.460145 10.594221 10.575113 40 H 5.886786 6.115942 7.455482 8.464822 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486916 5.711446 6.133840 5.429308 46 H 3.321228 3.652120 4.734623 5.440579 5.223454 47 H 4.004872 4.723968 5.637176 5.958868 5.405158 48 H 2.663114 3.187380 3.925210 4.234870 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827374 7.117695 4.776943 3.481403 0.000000 36 H 7.848140 8.728333 8.546210 5.224231 5.204021 37 H 9.140569 8.371156 9.278363 5.638611 6.814370 38 H 11.037110 9.115502 10.903065 7.026463 8.939474 39 H 9.435248 7.361195 9.473832 5.014764 8.079271 40 H 7.117531 6.436893 7.552874 2.747211 5.623712 41 H 3.368710 5.271327 4.201173 3.168951 4.519357 42 H 3.389584 7.988495 4.821697 6.929527 6.058661 43 H 2.135534 8.008326 4.105464 6.553393 4.570353 44 H 2.801738 5.152646 2.686777 3.638923 2.562763 45 H 4.102395 4.592405 3.791100 2.551828 3.022913 46 H 4.247159 7.396639 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823103 3.881605 2.514066 48 H 3.065145 7.872423 5.721175 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807345 10.091253 7.329120 5.426668 42 H 11.086759 12.243464 13.919493 11.570077 9.483823 43 H 9.718843 11.164170 13.134057 11.538732 9.227541 44 H 6.028004 7.105922 9.058793 8.293862 6.098479 45 H 4.823538 5.523768 7.339814 6.663876 4.587491 46 H 5.805576 6.870572 8.446512 6.371682 4.036144 47 H 5.371654 6.958668 8.857625 7.540000 5.153660 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523614 0.000000 45 H 4.562910 7.192735 6.079802 1.772980 0.000000 46 H 3.491011 6.396249 6.058942 4.762471 4.400700 47 H 4.892262 6.873387 5.985405 4.909551 4.820882 48 H 3.550014 5.132246 4.546219 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901040797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000028 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000000081 -0.000000429 2 9 0.000000290 0.000000488 0.000000361 3 9 0.000000349 0.000000926 0.000000209 4 8 0.000000022 0.000000065 0.000000438 5 7 0.000000230 0.000000186 0.000000580 6 7 0.000000088 -0.000000268 0.000000299 7 7 0.000000257 0.000000047 0.000000937 8 7 -0.000000099 -0.000000216 -0.000000134 9 7 -0.000000362 -0.000001320 -0.000000614 10 6 0.000000029 0.000000084 0.000000903 11 6 0.000000089 0.000000128 0.000000570 12 6 -0.000000225 0.000000050 0.000000408 13 6 -0.000000012 0.000000034 -0.000000006 14 6 -0.000000001 0.000000471 -0.000000090 15 6 0.000000118 0.000000404 -0.000000401 16 6 0.000000087 0.000000051 -0.000000186 17 6 -0.000000162 -0.000000518 -0.000000214 18 6 -0.000000077 -0.000000308 -0.000000576 19 6 -0.000000346 -0.000001122 -0.000000535 20 6 -0.000000184 -0.000000637 -0.000000282 21 6 -0.000000272 -0.000000841 -0.000000350 22 6 -0.000000454 -0.000000972 -0.000000424 23 6 -0.000000230 -0.000000982 -0.000000630 24 6 -0.000000107 -0.000000753 -0.000000467 25 6 -0.000000217 -0.000000494 -0.000000494 26 6 -0.000000011 0.000000593 0.000000172 27 6 0.000000161 0.000000673 0.000000153 28 6 0.000000285 0.000000827 0.000000418 29 6 0.000000207 0.000001017 0.000000308 30 6 0.000000261 0.000000908 0.000000347 31 6 0.000000263 0.000000599 0.000000529 32 1 0.000000041 -0.000000215 0.000000773 33 1 0.000000170 0.000000329 0.000000746 34 1 0.000000039 0.000000162 -0.000000387 35 1 0.000000037 0.000000273 -0.000000054 36 1 -0.000000208 -0.000000544 -0.000000417 37 1 -0.000000249 -0.000000919 -0.000000406 38 1 -0.000000360 -0.000001218 -0.000000485 39 1 -0.000000235 -0.000000644 -0.000000545 40 1 -0.000000148 -0.000000317 -0.000000395 41 1 0.000000145 0.000000523 0.000000041 42 1 0.000000337 0.000001200 0.000000394 43 1 0.000000306 0.000000988 0.000000460 44 1 0.000000049 0.000000172 0.000000390 45 1 0.000000049 -0.000000168 0.000000227 46 1 -0.000000001 0.000000327 -0.000000411 47 1 0.000000026 0.000000417 -0.000000469 48 1 0.000000102 0.000000595 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000065 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= 1.82D-12 DEPred=-1.79D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.93008251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.883477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974930 6.691585 2 9 0 -2.003624 10.810994 2.800692 3 9 0 2.378678 9.373281 -0.043546 4 8 0 1.081968 8.428589 4.470357 5 7 0 1.113430 11.198613 5.093699 6 7 0 2.112955 10.926790 5.956975 7 7 0 2.706340 12.604619 4.562061 8 7 0 -0.487936 7.381316 6.489934 9 7 0 3.762717 4.214044 11.975191 10 6 0 3.041603 11.794648 5.598161 11 6 0 1.484730 12.195781 4.270862 12 6 0 -0.111028 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339807 4.376193 15 6 0 -1.360910 7.115043 3.454438 16 6 0 -1.473501 7.892417 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979417 4.694996 11.263836 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114485 6.364917 10.059889 22 6 0 0.815811 5.791397 10.910031 23 6 0 2.015229 5.285476 10.389871 24 6 0 2.268824 5.362958 9.014393 25 6 0 1.328933 5.935814 8.172663 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180764 9.295839 1.972495 28 6 0 1.292583 9.728443 0.660360 29 6 0 0.325411 10.512473 0.051783 30 6 0 -0.793240 10.871531 0.796051 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993763 11.848189 6.108821 33 1 0 0.841443 12.588988 3.495922 34 1 0 0.910508 7.991737 5.326742 35 1 0 -2.211840 8.971963 4.139198 36 1 0 -2.733399 7.070409 8.955201 37 1 0 -1.028049 6.773266 10.479551 38 1 0 0.624555 5.739801 11.976433 39 1 0 3.197538 4.971937 8.612791 40 1 0 1.520113 5.990016 7.106796 41 1 0 1.956573 8.684917 2.416841 42 1 0 0.447548 10.832054 -0.976958 43 1 0 -1.582530 11.482811 0.372540 44 1 0 -0.939799 11.085922 4.832629 45 1 0 -0.256295 10.108688 6.144612 46 1 0 -0.477089 6.499360 3.636592 47 1 0 -2.252748 6.509399 3.634597 48 1 0 -1.361432 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790534 0.000000 5 N 5.437634 3.888979 5.596782 2.839468 0.000000 6 N 5.918187 5.188618 6.204051 3.084473 1.348401 7 N 7.623487 5.338845 5.635647 4.481765 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368707 9 N 9.343695 12.686287 13.152312 9.015061 10.156665 10 C 7.200609 5.852156 6.175058 4.054931 2.080286 11 C 6.592683 4.030837 5.232567 3.793910 1.345090 12 C 4.083428 3.011651 5.823215 2.419771 1.444008 13 C 4.031020 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713122 3.807955 5.596431 2.953836 5.048275 16 C 1.735386 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328852 9.522845 4.978927 5.913621 18 C 2.540977 6.344314 8.776017 4.075629 5.330352 19 C 8.184338 11.569829 12.251699 7.980688 9.156939 20 C 3.980199 7.628677 9.475724 4.753258 6.040096 21 C 4.696307 8.719655 10.832613 6.077261 7.038141 22 C 6.070202 9.945198 11.629845 6.963837 7.947093 23 C 6.760150 10.211669 11.211531 6.766888 7.989235 24 C 6.292577 9.302956 9.906615 5.608474 7.124721 25 C 4.977727 7.983194 8.967956 4.470122 6.101108 26 C 5.258973 2.373200 3.623438 2.355923 3.014537 27 C 6.417999 3.622421 2.346361 2.645979 3.656091 28 C 7.587221 4.076508 1.342097 4.031136 4.674183 29 C 7.832238 3.615248 2.350053 4.943556 5.149046 30 C 6.917966 2.342494 3.607040 4.794257 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984185 6.927347 6.825341 4.780877 3.122297 33 H 6.780888 3.426224 5.023115 4.279754 2.135418 34 H 4.107567 4.777165 5.736216 0.976541 3.221729 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448494 7.238959 10.602546 6.042805 6.837496 37 H 4.420316 8.730399 11.362281 6.580476 7.292258 38 H 6.767612 10.808263 12.679078 7.986237 8.798276 39 H 7.118224 9.743058 9.745488 5.795156 7.449766 40 H 4.921009 7.362139 7.956821 3.617930 5.598878 41 H 6.556373 4.511176 2.589502 2.246680 3.767642 42 H 8.865998 4.503258 2.593942 5.987686 6.118059 43 H 7.358194 2.554326 4.507151 5.763673 5.444108 44 H 4.150894 2.309996 6.141865 3.358601 2.072825 45 H 3.490247 3.837733 6.765885 2.723382 2.041690 46 H 4.206332 4.649648 5.473412 2.616820 5.170676 47 H 3.463860 4.388756 6.571199 3.937273 5.953895 48 H 4.608618 3.471175 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165238 11.245984 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932375 0.000000 11 C 2.201813 1.320710 5.656391 11.324929 2.084822 12 C 2.429451 3.599285 3.369590 10.038920 3.468086 13 C 3.296252 4.405666 2.967811 10.007298 4.286087 14 C 4.603638 5.889724 2.476342 10.045965 5.720846 15 C 5.732351 6.921329 3.169735 10.357151 6.773210 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012184 8.027281 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230965 10.370656 6.482978 1.162281 9.083436 20 C 5.612495 7.850209 2.461056 5.390269 6.832285 21 C 6.527332 8.781631 3.730564 4.829838 7.703888 22 C 7.251731 9.502148 4.874922 3.508114 8.319203 23 C 7.175273 9.381410 5.086049 2.591316 8.147592 24 C 6.350459 8.512129 4.248104 3.509707 7.323556 25 C 5.516684 7.707571 2.867414 4.831875 6.624744 26 C 4.029915 4.367324 4.424534 11.343389 4.657601 27 C 4.405118 4.470040 5.182395 11.512821 4.780400 28 C 5.492101 5.049194 6.531706 12.827141 5.631177 29 C 6.183710 5.512577 7.205238 13.915923 6.307454 30 C 5.923189 5.425264 6.685441 13.785937 6.214373 31 C 4.914950 4.873028 5.359981 12.565628 5.439398 32 H 2.099875 2.149909 6.339071 9.630568 1.081780 33 H 3.230547 2.148194 6.152333 12.270759 3.145011 34 H 3.233822 5.008834 1.918665 8.161368 4.367764 35 H 5.082274 6.128906 3.320838 10.942391 6.139608 36 H 6.881001 8.917281 3.349076 7.712243 8.181613 37 H 6.897199 9.108623 4.071669 5.633648 8.099649 38 H 8.084186 10.316611 5.833857 3.489412 9.120617 39 H 6.609837 8.654913 4.888184 3.492787 7.460677 40 H 5.103458 7.185804 2.519622 5.646646 6.187461 41 H 4.193209 4.530804 4.925961 10.705742 4.579139 42 H 7.131759 6.238979 8.278720 14.917994 7.133576 43 H 6.719500 6.099585 7.445999 14.697896 6.984767 44 H 3.257112 3.959037 4.083497 10.970531 4.115810 45 H 2.513532 4.184655 2.758888 9.213845 3.743955 46 H 5.629799 6.947294 2.986557 9.629686 6.653497 47 H 6.630697 7.912297 3.468105 10.536602 7.734313 48 H 6.079518 6.931704 4.176628 11.319183 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912265 4.670023 18 C 6.663251 4.379517 4.266003 3.667916 4.343603 19 C 10.363279 8.961947 8.923802 8.915196 9.256445 20 C 7.376893 5.359680 5.278816 4.930376 5.474306 21 C 8.370740 6.405241 6.525344 6.142856 6.763745 22 C 9.248900 7.484391 7.591488 7.340468 7.878834 23 C 9.245324 7.672714 7.624176 7.538423 7.927539 24 C 8.354841 6.826149 6.591794 6.594008 6.867159 25 C 7.378042 5.627183 5.336120 5.232288 5.557651 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712755 3.581059 2.532266 3.619929 3.662258 28 C 4.377259 4.721315 3.806759 4.767248 4.655938 29 C 4.688088 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392169 3.848246 4.420254 4.636860 31 C 3.670338 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212141 6.624355 7.623709 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372481 2.655411 1.921994 2.478138 3.071393 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872069 4.948581 5.669578 37 H 8.617746 6.560519 6.818323 6.309486 7.041294 38 H 10.089371 8.347547 8.554464 8.272139 8.857639 39 H 8.600580 7.281820 6.932475 7.069981 7.209782 40 H 6.823144 5.136227 4.616768 4.606908 4.785990 41 H 3.998274 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060030 43 H 5.011320 5.073067 4.697480 5.095204 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240982 5.751542 10.288326 6.759538 27 C 4.869350 7.232396 6.549340 10.522925 7.366384 28 C 6.123720 8.524807 7.901938 11.858107 8.746121 29 C 6.573577 8.983549 8.547986 12.907243 9.543146 30 C 5.868354 8.212474 7.959489 12.726235 9.090408 31 C 4.526731 6.850623 6.606919 11.485194 7.761883 32 H 6.755058 7.924997 7.037808 8.875317 7.129678 33 H 5.723046 7.621166 7.213009 11.279474 8.074446 34 H 2.433735 4.182069 3.166858 7.099153 3.777698 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863651 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270823 9.758843 6.901165 42 H 7.638100 10.050519 9.624705 13.925189 10.613751 43 H 6.513481 8.772835 8.661211 13.620064 9.866843 44 H 3.380945 5.136992 5.004853 9.877480 6.125028 45 H 2.551098 3.918057 3.530350 8.123076 4.475492 46 H 2.764024 4.794091 4.184389 8.566097 5.079600 47 H 2.689796 4.480946 4.392634 9.427243 5.577714 48 H 3.434259 5.704082 5.399930 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074309 9.028009 7.919008 6.708071 27 C 8.699076 9.606970 9.361174 8.138782 7.053638 28 C 10.081879 10.990151 10.720334 9.476306 8.415466 29 C 10.842412 11.850342 11.706965 10.517734 9.375583 30 C 10.324194 11.431947 11.451328 10.356726 9.125751 31 C 8.970243 10.101697 10.182173 9.139721 7.877103 32 H 7.909167 8.356778 8.081534 7.312728 6.805656 33 H 9.096072 10.058674 10.111657 9.203611 8.147041 34 H 5.108800 6.001965 5.846327 4.728031 3.535699 35 H 6.800748 8.070121 8.398168 7.541141 6.166370 36 H 2.928611 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251537 9.044782 8.667690 7.393282 6.409446 42 H 11.919865 12.916825 12.744684 11.534954 10.414681 43 H 11.054081 12.214047 12.316564 11.267970 10.004385 44 H 7.091775 8.249180 8.559224 7.780407 6.544202 45 H 5.418978 6.519021 6.815088 6.093753 4.902940 46 H 6.434928 7.421302 7.300133 6.144281 4.914798 47 H 6.773287 7.928652 8.083771 7.120474 5.809603 48 H 7.826723 8.928721 8.928246 7.816242 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615750 6.440141 7.206153 7.217672 33 H 3.136269 3.644283 4.052980 4.054663 3.593208 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294992 8.308514 9.595731 10.023720 9.207848 37 H 8.336909 9.143973 10.513559 11.160280 10.517656 38 H 10.053600 10.631724 12.017031 12.847768 12.383285 39 H 8.141669 8.176616 9.460146 10.594220 10.575110 40 H 5.886777 6.115936 7.455477 8.464817 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922815 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948877 0.000000 35 H 2.827372 7.117696 4.776945 3.481402 0.000000 36 H 7.848138 8.728331 8.546223 5.224234 5.204019 37 H 9.140581 8.371184 9.278399 5.638627 6.814375 38 H 11.037121 9.115528 10.903095 7.026477 8.939478 39 H 9.435243 7.361161 9.473806 5.014760 8.079271 40 H 7.117522 6.436854 7.552843 2.747198 5.623711 41 H 3.368710 5.271352 4.201154 3.168955 4.519356 42 H 3.389585 7.988519 4.821683 6.929529 6.058658 43 H 2.135534 8.008337 4.105458 6.553392 4.570350 44 H 2.801732 5.152645 2.686785 3.638923 2.562764 45 H 4.102390 4.592400 3.791104 2.551827 3.022910 46 H 4.247162 7.396648 6.232326 2.647494 3.061983 47 H 4.426494 8.581571 6.823097 3.881607 2.514064 48 H 3.065147 7.872430 5.721165 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206865 8.807365 10.091273 7.329121 5.426663 42 H 11.086757 12.243478 13.919509 11.570078 9.483818 43 H 9.718840 11.164181 13.134067 11.538729 9.227535 44 H 6.028013 7.105949 9.058816 8.293853 6.098464 45 H 4.823546 5.523798 7.339837 6.663864 4.587471 46 H 5.805569 6.870565 8.446508 6.371692 4.036157 47 H 5.371646 6.958657 8.857617 7.540015 5.153679 48 H 6.700747 8.106606 9.918251 8.081835 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978335 4.523607 0.000000 45 H 4.562914 7.192733 6.079796 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762474 4.400701 47 H 4.892259 6.873383 5.985402 4.909550 4.820880 48 H 3.550008 5.132242 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898202400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000017 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3166 2704. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3250 380. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000198 -0.000000129 2 9 0.000000088 0.000000593 0.000000266 3 9 0.000000213 0.000000994 0.000000280 4 8 0.000000068 0.000000259 -0.000000315 5 7 -0.000000016 -0.000000047 0.000000484 6 7 -0.000000018 -0.000000075 0.000000659 7 7 0.000000075 0.000000109 0.000000865 8 7 0.000000034 -0.000000184 -0.000000287 9 7 -0.000000437 -0.000001249 -0.000000677 10 6 0.000000146 -0.000000127 0.000000558 11 6 0.000000191 0.000000259 0.000000839 12 6 0.000000222 0.000000121 0.000000290 13 6 0.000000102 0.000000351 0.000000186 14 6 0.000000079 0.000000100 -0.000000156 15 6 0.000000011 0.000000401 -0.000000286 16 6 -0.000000203 -0.000000043 -0.000000216 17 6 -0.000000120 -0.000000344 -0.000000440 18 6 -0.000000228 -0.000000443 -0.000000153 19 6 -0.000000210 -0.000001245 -0.000000476 20 6 -0.000000194 -0.000000567 -0.000000450 21 6 -0.000000264 -0.000000816 -0.000000506 22 6 -0.000000353 -0.000000978 -0.000000484 23 6 -0.000000379 -0.000000904 -0.000000514 24 6 -0.000000295 -0.000000674 -0.000000630 25 6 -0.000000213 -0.000000526 -0.000000406 26 6 0.000000270 0.000000446 0.000000243 27 6 0.000000196 0.000000591 0.000000192 28 6 0.000000218 0.000000890 0.000000175 29 6 0.000000338 0.000000987 0.000000423 30 6 0.000000288 0.000000872 0.000000387 31 6 0.000000130 0.000000698 0.000000149 32 1 0.000000056 -0.000000216 0.000000780 33 1 0.000000189 0.000000359 0.000000801 34 1 -0.000000031 -0.000000105 0.000000144 35 1 0.000000078 0.000000317 -0.000000003 36 1 -0.000000170 -0.000000576 -0.000000422 37 1 -0.000000256 -0.000000875 -0.000000367 38 1 -0.000000341 -0.000001199 -0.000000479 39 1 -0.000000206 -0.000000683 -0.000000519 40 1 -0.000000126 -0.000000361 -0.000000424 41 1 0.000000149 0.000000510 0.000000152 42 1 0.000000349 0.000001176 0.000000461 43 1 0.000000299 0.000000980 0.000000462 44 1 0.000000114 0.000000129 0.000000439 45 1 -0.000000014 -0.000000090 0.000000299 46 1 0.000000059 0.000000369 -0.000000408 47 1 0.000000041 0.000000393 -0.000000499 48 1 0.000000116 0.000000620 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000057 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= 8.19D-12 DEPred=-7.88D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.18255210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.279626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974930 6.691586 2 9 0 -2.003628 10.810986 2.800685 3 9 0 2.378695 9.373296 -0.043532 4 8 0 1.081966 8.428584 4.470358 5 7 0 1.113421 11.198613 5.093704 6 7 0 2.112957 10.926783 5.956966 7 7 0 2.706320 12.604631 4.562067 8 7 0 -0.487939 7.381309 6.489930 9 7 0 3.762720 4.214046 11.975185 10 6 0 3.041598 11.794648 5.598152 11 6 0 1.484709 12.195793 4.270876 12 6 0 -0.111032 10.433426 5.112744 13 6 0 -0.055895 9.193764 4.179900 14 6 0 -1.351455 8.339800 4.376190 15 6 0 -1.360906 7.115038 3.454434 16 6 0 -1.473505 7.892410 5.806008 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863627 7.033492 7.768708 19 6 0 2.979419 4.694996 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114469 6.364950 10.059890 22 6 0 0.815828 5.791430 10.910033 23 6 0 2.015230 5.285476 10.389867 24 6 0 2.268808 5.362925 9.014384 25 6 0 1.328916 5.935781 8.172655 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180771 9.295844 1.972502 28 6 0 1.292596 9.728452 0.660369 29 6 0 0.325423 10.512479 0.051789 30 6 0 -0.793233 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993764 11.848185 6.108801 33 1 0 0.841411 12.589009 3.495949 34 1 0 0.910506 7.991731 5.326742 35 1 0 -2.211842 8.971956 4.139194 36 1 0 -2.733397 7.070414 8.955203 37 1 0 -1.028019 6.773326 10.479555 38 1 0 0.624585 5.739860 11.976438 39 1 0 3.197509 4.971879 8.612778 40 1 0 1.520083 5.989958 7.106783 41 1 0 1.956580 8.684925 2.416852 42 1 0 0.447565 10.832062 -0.976951 43 1 0 -1.582523 11.482809 0.372537 44 1 0 -0.939805 11.085914 4.832635 45 1 0 -0.256299 10.108681 6.144616 46 1 0 -0.477083 6.499359 3.636588 47 1 0 -2.252742 6.509390 3.634591 48 1 0 -1.361428 7.422663 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437628 3.888983 5.596775 2.839473 0.000000 6 N 5.918188 5.188621 6.204024 3.084468 1.348401 7 N 7.623481 5.338842 5.635637 4.481775 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368708 9 N 9.343694 12.686285 13.152297 9.015054 10.156660 10 C 7.200608 5.852155 6.175029 4.054931 2.080286 11 C 6.592673 4.030837 5.232573 3.793924 1.345090 12 C 4.083421 3.011659 5.823212 2.419772 1.444008 13 C 4.031019 2.882934 4.878200 1.401639 2.494346 14 C 2.844879 3.002383 5.875037 2.436860 3.842297 15 C 3.713129 3.807954 5.596437 2.953833 5.048275 16 C 1.735386 4.222687 7.158882 2.932896 4.257998 17 C 1.713459 6.328852 9.522845 4.978924 5.913612 18 C 2.540977 6.344314 8.776014 4.075626 5.330347 19 C 8.184337 11.569829 12.251686 7.980682 9.156934 20 C 3.980199 7.628677 9.475717 4.753254 6.040090 21 C 4.696307 8.719646 10.832596 6.077246 7.038112 22 C 6.070202 9.945189 11.629827 6.963823 7.947066 23 C 6.760149 10.211668 11.211520 6.766883 7.989230 24 C 6.292574 9.302964 9.906613 5.608479 7.124739 25 C 4.977725 7.983203 8.967957 4.470129 6.101129 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.418000 3.622422 2.346361 2.645975 3.656086 28 C 7.587224 4.076509 1.342097 4.031133 4.674177 29 C 7.832241 3.615248 2.350053 4.943554 5.149041 30 C 6.917969 2.342494 3.607040 4.794256 4.712975 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984187 6.927346 6.825300 4.780872 3.122297 33 H 6.780873 3.426223 5.023144 4.279775 2.135418 34 H 4.107567 4.777169 5.736213 0.976541 3.221734 35 H 2.841473 2.284073 6.223286 3.354712 4.114178 36 H 2.448495 7.238960 10.602546 6.042802 6.837486 37 H 4.420317 8.730382 11.362258 6.580454 7.292210 38 H 6.767612 10.808250 12.679055 7.986218 8.798237 39 H 7.118222 9.743071 9.745493 5.795169 7.449800 40 H 4.921006 7.362156 7.956833 3.617953 5.598924 41 H 6.556373 4.511176 2.589502 2.246675 3.767636 42 H 8.866002 4.503258 2.593942 5.987683 6.118054 43 H 7.358198 2.554325 4.507150 5.763673 5.444107 44 H 4.150883 2.310005 6.141865 3.358602 2.072824 45 H 3.490240 3.837742 6.765881 2.723383 2.041691 46 H 4.206340 4.649646 5.473414 2.616814 5.170675 47 H 3.463871 4.388757 6.571206 3.937270 5.953896 48 H 4.608624 3.471171 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165234 11.245987 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932376 0.000000 11 C 2.201813 1.320710 5.656395 11.324928 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296246 4.405667 2.967810 10.007291 4.286082 14 C 4.603637 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921330 3.169733 10.357148 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012183 8.027274 2.305312 7.756419 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230962 10.370658 6.482976 1.162281 9.083438 20 C 5.612494 7.850209 2.461055 5.390268 6.832287 21 C 6.527306 8.781603 3.730561 4.829838 7.703862 22 C 7.251707 9.502123 4.874919 3.508114 8.319180 23 C 7.175270 9.381412 5.086048 2.591316 8.147594 24 C 6.350481 8.512159 4.248105 3.509706 7.323586 25 C 5.516710 7.707603 2.867416 4.831874 6.624776 26 C 4.029903 4.367321 4.424533 11.343382 4.657589 27 C 4.405097 4.470035 5.182393 11.512810 4.780379 28 C 5.492079 5.049185 6.531704 12.827129 5.631152 29 C 6.183692 5.512565 7.205237 13.915913 6.307432 30 C 5.923178 5.425254 6.685440 13.785930 6.214358 31 C 4.914943 4.873023 5.359981 12.565623 5.439389 32 H 2.099875 2.149909 6.339078 9.630573 1.081780 33 H 3.230547 2.148194 6.152336 12.270758 3.145010 34 H 3.233820 5.008844 1.918664 8.161361 4.367767 35 H 5.082276 6.128904 3.320837 10.942388 6.139607 36 H 6.880999 8.917272 3.349076 7.712241 8.181610 37 H 6.897155 9.108572 4.071663 5.633649 8.099603 38 H 8.084148 10.316569 5.833853 3.489413 9.120578 39 H 6.609877 8.654966 4.888187 3.492786 7.460728 40 H 5.103510 7.185864 2.519627 5.646646 6.187520 41 H 4.193183 4.530800 4.925957 10.705729 4.579116 42 H 7.131740 6.238966 8.278719 14.917983 7.133551 43 H 6.719493 6.099575 7.445999 14.697890 6.984754 44 H 3.257115 3.959033 4.083492 10.970521 4.115810 45 H 2.513538 4.184656 2.758887 9.213836 3.743960 46 H 5.629791 6.947296 2.986555 9.629682 6.653490 47 H 6.630695 7.912299 3.468102 10.536598 7.734311 48 H 6.079511 6.931705 4.176626 11.319180 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880321 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663247 4.379509 4.265999 3.667915 4.343605 19 C 10.363278 8.961938 8.923795 8.915193 9.256442 20 C 7.376889 5.359672 5.278810 4.930374 5.474306 21 C 8.370710 6.405214 6.525328 6.142851 6.763749 22 C 9.248874 7.484367 7.591473 7.340464 7.878837 23 C 9.245322 7.672705 7.624170 7.538420 7.927536 24 C 8.354865 6.826157 6.591798 6.594007 6.867152 25 C 7.378068 5.627194 5.336126 5.232288 5.557644 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712762 3.581057 2.532266 3.619931 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655942 29 C 4.688090 5.080355 4.350369 5.121806 5.095517 30 C 4.360860 4.392172 3.848247 4.420256 4.636862 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129561 4.454551 5.212135 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372493 2.655412 1.921994 2.478138 3.071392 35 H 4.906623 2.738083 2.167709 1.093643 2.154328 36 H 8.124337 5.740309 5.872065 4.948583 5.669585 37 H 8.617694 6.560477 6.818299 6.309479 7.041301 38 H 10.089329 8.347514 8.554444 8.272134 8.857644 39 H 8.600624 7.281839 6.932486 7.069982 7.209771 40 H 6.823197 5.136258 4.616787 4.606911 4.785976 41 H 3.998283 3.821009 2.723474 3.860209 3.814032 42 H 5.520428 6.128241 5.434207 6.172841 6.060034 43 H 5.011318 5.073071 4.697481 5.095206 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708495 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759533 27 C 4.869351 7.232394 6.549336 10.522914 7.366378 28 C 6.123722 8.524807 7.901936 11.858097 8.746115 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959488 12.726229 9.090405 31 C 4.526733 6.850622 6.606918 11.485189 7.761880 32 H 6.755063 7.924999 7.037813 8.875322 7.129682 33 H 5.723046 7.621150 7.213002 11.279473 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672975 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270818 9.758830 6.901157 42 H 7.638103 10.050520 9.624704 13.925179 10.613747 43 H 6.513483 8.772836 8.661211 13.620059 9.866841 44 H 3.380940 5.136979 5.004843 9.877471 6.125018 45 H 2.551098 3.918046 3.530341 8.123067 4.475483 46 H 2.764025 4.794098 4.184392 8.566094 5.079601 47 H 2.689797 4.480955 4.392636 9.427240 5.577714 48 H 3.434259 5.704087 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033062 9.074294 9.028003 7.919012 6.708076 27 C 8.699060 9.606953 9.361165 8.138782 7.053642 28 C 10.081864 10.990134 10.720325 9.476306 8.415468 29 C 10.842398 11.850327 11.706958 10.517735 9.375586 30 C 10.324181 11.431935 11.451322 10.356729 9.125756 31 C 8.970231 10.101685 10.182168 9.139726 7.877109 32 H 7.909144 8.356757 8.081539 7.312762 6.805691 33 H 9.096040 10.058646 10.111654 9.203634 8.147065 34 H 5.108785 6.001951 5.846320 4.728034 3.535706 35 H 6.800743 8.070117 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251519 9.044763 8.667679 7.393280 6.409447 42 H 11.919851 12.916810 12.744675 11.534954 10.414684 43 H 11.054070 12.214036 12.316560 11.267974 10.004390 44 H 7.091747 8.249156 8.559214 7.780413 6.544211 45 H 5.418949 6.518996 6.815079 6.093762 4.902952 46 H 6.434933 7.421306 7.300131 6.144272 4.914789 47 H 6.773297 7.928660 8.083768 7.120461 5.809589 48 H 7.826725 8.928722 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615722 6.440108 7.206124 7.217652 33 H 3.136287 3.644308 4.053007 4.054683 3.593221 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038475 4.995557 5.051514 4.098468 36 H 7.294990 8.308512 9.595731 10.023721 9.207849 37 H 8.336886 9.143949 10.513536 11.160259 10.517636 38 H 10.053581 10.631703 12.017010 12.847748 12.383267 39 H 8.141679 8.176624 9.460153 10.594228 10.575119 40 H 5.886794 6.115951 7.455491 8.464830 8.307017 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985166 4.922816 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652122 4.734626 5.440582 5.223456 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187381 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999033 4.948893 0.000000 35 H 2.827374 7.117695 4.776943 3.481403 0.000000 36 H 7.848138 8.728333 8.546204 5.224231 5.204021 37 H 9.140561 8.371141 9.278346 5.638606 6.814367 38 H 11.037104 9.115490 10.903052 7.026459 8.939472 39 H 9.435254 7.361217 9.473849 5.014770 8.079273 40 H 7.117538 6.436916 7.552893 2.747222 5.623715 41 H 3.368710 5.271320 4.201181 3.168951 4.519357 42 H 3.389584 7.988486 4.821702 6.929527 6.058661 43 H 2.135534 8.008321 4.105464 6.553393 4.570352 44 H 2.801738 5.152646 2.686774 3.638923 2.562763 45 H 4.102395 4.592406 3.791099 2.551828 3.022914 46 H 4.247160 7.396638 6.232338 2.647490 3.061983 47 H 4.426496 8.581567 6.823105 3.881605 2.514066 48 H 3.065146 7.872420 5.721179 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807340 10.091249 7.329128 5.426678 42 H 11.086758 12.243457 13.919488 11.570085 9.483830 43 H 9.718842 11.164162 13.134051 11.538739 9.227548 44 H 6.028000 7.105907 9.058782 8.293870 6.098489 45 H 4.823534 5.523753 7.339802 6.663884 4.587502 46 H 5.805577 6.870574 8.446515 6.371678 4.036139 47 H 5.371657 6.958675 8.857630 7.539995 5.153654 48 H 6.700753 8.106610 9.918255 8.081826 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523614 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491013 6.396252 6.058944 4.762471 4.400699 47 H 4.892263 6.873389 5.985405 4.909550 4.820882 48 H 3.550015 5.132248 4.546221 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901167609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000026 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000000065 -0.000000450 2 9 0.000000279 0.000000495 0.000000378 3 9 0.000000330 0.000000932 0.000000217 4 8 0.000000027 0.000000089 0.000000401 5 7 0.000000272 0.000000220 0.000000537 6 7 0.000000033 -0.000000262 0.000000329 7 7 0.000000204 0.000000110 0.000000846 8 7 -0.000000156 -0.000000210 -0.000000112 9 7 -0.000000350 -0.000001331 -0.000000602 10 6 0.000000035 0.000000015 0.000000943 11 6 0.000000075 0.000000092 0.000000602 12 6 -0.000000219 0.000000052 0.000000403 13 6 -0.000000000 0.000000079 -0.000000010 14 6 0.000000009 0.000000436 -0.000000071 15 6 0.000000121 0.000000409 -0.000000404 16 6 0.000000064 0.000000050 -0.000000188 17 6 -0.000000117 -0.000000539 -0.000000192 18 6 -0.000000021 -0.000000311 -0.000000582 19 6 -0.000000453 -0.000001047 -0.000000635 20 6 -0.000000181 -0.000000628 -0.000000360 21 6 -0.000000231 -0.000000862 -0.000000337 22 6 -0.000000336 -0.000001027 -0.000000439 23 6 -0.000000250 -0.000000977 -0.000000631 24 6 -0.000000147 -0.000000750 -0.000000376 25 6 -0.000000225 -0.000000497 -0.000000439 26 6 -0.000000008 0.000000578 0.000000177 27 6 0.000000151 0.000000675 0.000000161 28 6 0.000000288 0.000000833 0.000000378 29 6 0.000000226 0.000001010 0.000000311 30 6 0.000000258 0.000000913 0.000000341 31 6 0.000000280 0.000000581 0.000000509 32 1 0.000000066 -0.000000206 0.000000782 33 1 0.000000201 0.000000320 0.000000771 34 1 0.000000025 0.000000131 -0.000000328 35 1 0.000000047 0.000000278 -0.000000056 36 1 -0.000000233 -0.000000551 -0.000000403 37 1 -0.000000278 -0.000000912 -0.000000392 38 1 -0.000000364 -0.000001218 -0.000000515 39 1 -0.000000248 -0.000000633 -0.000000539 40 1 -0.000000139 -0.000000318 -0.000000396 41 1 0.000000140 0.000000526 0.000000042 42 1 0.000000336 0.000001197 0.000000403 43 1 0.000000306 0.000000989 0.000000457 44 1 0.000000067 0.000000163 0.000000408 45 1 0.000000057 -0.000000168 0.000000207 46 1 -0.000000004 0.000000332 -0.000000413 47 1 0.000000023 0.000000413 -0.000000471 48 1 0.000000102 0.000000594 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000062 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.00D-11 DEPred=-1.28D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.17113041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 -0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52880 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65787 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 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-0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.015038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974931 6.691585 2 9 0 -2.003624 10.810993 2.800692 3 9 0 2.378679 9.373284 -0.043545 4 8 0 1.081969 8.428589 4.470357 5 7 0 1.113428 11.198614 5.093699 6 7 0 2.112955 10.926790 5.956974 7 7 0 2.706335 12.604623 4.562062 8 7 0 -0.487935 7.381315 6.489933 9 7 0 3.762716 4.214042 11.975191 10 6 0 3.041601 11.794651 5.598160 11 6 0 1.484726 12.195783 4.270863 12 6 0 -0.111028 10.433432 5.112740 13 6 0 -0.055893 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360908 7.115042 3.454437 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863624 7.033493 7.768710 19 6 0 2.979416 4.694994 11.263836 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114482 6.364923 10.059889 22 6 0 0.815813 5.791403 10.910032 23 6 0 2.015229 5.285474 10.389871 24 6 0 2.268820 5.362950 9.014392 25 6 0 1.328930 5.935807 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180765 9.295840 1.972495 28 6 0 1.292585 9.728445 0.660361 29 6 0 0.325412 10.512474 0.051784 30 6 0 -0.793240 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993762 11.848192 6.108818 33 1 0 0.841437 12.588991 3.495924 34 1 0 0.910509 7.991737 5.326742 35 1 0 -2.211839 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028043 6.773278 10.479552 38 1 0 0.624560 5.739812 11.976435 39 1 0 3.197531 4.971923 8.612790 40 1 0 1.520108 5.990003 7.106794 41 1 0 1.956575 8.684918 2.416841 42 1 0 0.447549 10.832055 -0.976958 43 1 0 -1.582530 11.482811 0.372540 44 1 0 -0.939800 11.085921 4.832630 45 1 0 -0.256295 10.108687 6.144612 46 1 0 -0.477087 6.499359 3.636592 47 1 0 -2.252746 6.509398 3.634596 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790535 0.000000 5 N 5.437633 3.888978 5.596782 2.839469 0.000000 6 N 5.918187 5.188617 6.204048 3.084473 1.348401 7 N 7.623485 5.338844 5.635648 4.481767 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368708 9 N 9.343695 12.686287 13.152313 9.015062 10.156668 10 C 7.200608 5.852154 6.175056 4.054932 2.080286 11 C 6.592681 4.030836 5.232569 3.793912 1.345090 12 C 4.083426 3.011650 5.823215 2.419771 1.444008 13 C 4.031019 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596432 2.953836 5.048275 16 C 1.735386 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522845 4.978926 5.913620 18 C 2.540977 6.344313 8.776017 4.075629 5.330352 19 C 8.184338 11.569830 12.251700 7.980689 9.156942 20 C 3.980199 7.628677 9.475724 4.753259 6.040097 21 C 4.696307 8.719653 10.832612 6.077259 7.038137 22 C 6.070202 9.945196 11.629844 6.963835 7.947090 23 C 6.760150 10.211669 11.211532 6.766889 7.989237 24 C 6.292576 9.302958 9.906618 5.608477 7.124728 25 C 4.977727 7.983196 8.967959 4.470125 6.101114 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645979 3.656090 28 C 7.587221 4.076508 1.342097 4.031137 4.674183 29 C 7.832237 3.615248 2.350053 4.943556 5.149045 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984184 6.927346 6.825338 4.780877 3.122297 33 H 6.780885 3.426222 5.023119 4.279757 2.135418 34 H 4.107567 4.777165 5.736216 0.976541 3.221730 35 H 2.841471 2.284072 6.223283 3.354712 4.114178 36 H 2.448494 7.238957 10.602546 6.042805 6.837494 37 H 4.420316 8.730395 11.362278 6.580473 7.292250 38 H 6.767612 10.808260 12.679076 7.986234 8.798270 39 H 7.118224 9.743061 9.745492 5.795161 7.449776 40 H 4.921008 7.362143 7.956826 3.617936 5.598889 41 H 6.556373 4.511176 2.589501 2.246680 3.767642 42 H 8.865998 4.503258 2.593942 5.987686 6.118058 43 H 7.358193 2.554326 4.507151 5.763673 5.444107 44 H 4.150891 2.309995 6.141865 3.358601 2.072825 45 H 3.490245 3.837733 6.765884 2.723382 2.041690 46 H 4.206333 4.649649 5.473413 2.616820 5.170677 47 H 3.463862 4.388756 6.571200 3.937273 5.953895 48 H 4.608619 3.471175 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165241 11.245989 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932379 0.000000 11 C 2.201813 1.320710 5.656392 11.324933 2.084822 12 C 2.429451 3.599285 3.369590 10.038921 3.468086 13 C 3.296251 4.405666 2.967811 10.007299 4.286087 14 C 4.603637 5.889725 2.476342 10.045966 5.720846 15 C 5.732350 6.921329 3.169735 10.357151 6.773210 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012184 8.027280 2.305312 7.756420 7.328326 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230968 10.370660 6.482978 1.162281 9.083440 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527329 8.781627 3.730564 4.829838 7.703884 22 C 7.251729 9.502146 4.874921 3.508114 8.319201 23 C 7.175276 9.381414 5.086049 2.591316 8.147596 24 C 6.350467 8.512138 4.248105 3.509707 7.323566 25 C 5.516692 7.707580 2.867415 4.831875 6.624754 26 C 4.029913 4.367324 4.424534 11.343390 4.657600 27 C 4.405116 4.470041 5.182395 11.512822 4.780399 28 C 5.492099 5.049194 6.531706 12.827142 5.631175 29 C 6.183707 5.512576 7.205238 13.915924 6.307452 30 C 5.923187 5.425262 6.685441 13.785937 6.214371 31 C 4.914948 4.873027 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339073 9.630574 1.081780 33 H 3.230547 2.148194 6.152334 12.270762 3.145011 34 H 3.233822 5.008837 1.918665 8.161369 4.367766 35 H 5.082274 6.128906 3.320838 10.942391 6.139608 36 H 6.881000 8.917280 3.349076 7.712243 8.181613 37 H 6.897191 9.108614 4.071668 5.633649 8.099641 38 H 8.084181 10.316605 5.833856 3.489412 9.120611 39 H 6.609849 8.654928 4.888185 3.492787 7.460692 40 H 5.103471 7.185819 2.519623 5.646647 6.187475 41 H 4.193207 4.530805 4.925961 10.705743 4.579139 42 H 7.131757 6.238978 8.278720 14.917996 7.133574 43 H 6.719498 6.099583 7.445999 14.697896 6.984764 44 H 3.257113 3.959036 4.083496 10.970531 4.115810 45 H 2.513532 4.184655 2.758888 9.213845 3.743955 46 H 5.629799 6.947296 2.986556 9.629685 6.653498 47 H 6.630697 7.912298 3.468105 10.536601 7.734313 48 H 6.079517 6.931705 4.176627 11.319183 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479292 17 C 7.204863 4.782271 4.812769 3.912265 4.670024 18 C 6.663251 4.379516 4.266003 3.667916 4.343603 19 C 10.363282 8.961948 8.923802 8.915196 9.256445 20 C 7.376894 5.359680 5.278816 4.930376 5.474306 21 C 8.370736 6.405237 6.525342 6.142855 6.763746 22 C 9.248897 7.484388 7.591486 7.340468 7.878835 23 C 9.245327 7.672715 7.624176 7.538423 7.927538 24 C 8.354848 6.826153 6.591797 6.594008 6.867158 25 C 7.378050 5.627187 5.336123 5.232289 5.557650 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712757 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806760 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095514 30 C 4.360859 4.392169 3.848246 4.420254 4.636861 31 C 3.670337 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655411 1.921994 2.478137 3.071393 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872069 4.948581 5.669579 37 H 8.617737 6.560512 6.818319 6.309485 7.041295 38 H 10.089365 8.347542 8.554461 8.272139 8.857640 39 H 8.600592 7.281826 6.932479 7.069982 7.209780 40 H 6.823156 5.136235 4.616774 4.606909 4.785987 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060030 43 H 5.011318 5.073067 4.697480 5.095204 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858108 8.746122 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850622 6.606918 11.485194 7.761883 32 H 6.755059 7.924997 7.037810 8.875323 7.129681 33 H 5.723046 7.621163 7.213008 11.279477 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886712 7.129847 6.270824 9.758844 6.901166 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513480 8.772834 8.661211 13.620064 9.866843 44 H 3.380943 5.136989 5.004851 9.877481 6.125027 45 H 2.551098 3.918055 3.530348 8.123076 4.475491 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689797 4.480947 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399930 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074307 9.028010 7.919011 6.708073 27 C 8.699074 9.606969 9.361174 8.138784 7.053641 28 C 10.081878 10.990149 10.720335 9.476309 8.415468 29 C 10.842410 11.850340 11.706966 10.517737 9.375585 30 C 10.324192 11.431945 11.451328 10.356728 9.125754 31 C 8.970241 10.101695 10.182173 9.139724 7.877105 32 H 7.909164 8.356776 8.081539 7.312739 6.805666 33 H 9.096067 10.058671 10.111659 9.203618 8.147048 34 H 5.108798 6.001964 5.846327 4.728033 3.535702 35 H 6.800747 8.070121 8.398168 7.541141 6.166371 36 H 2.928612 4.249015 5.271976 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251536 9.044781 8.667691 7.393285 6.409449 42 H 11.919864 12.916824 12.744684 11.534957 10.414684 43 H 11.054079 12.214046 12.316565 11.267972 10.004387 44 H 7.091771 8.249177 8.559223 7.780410 6.544205 45 H 5.418974 6.519018 6.815088 6.093757 4.902944 46 H 6.434928 7.421302 7.300132 6.144279 4.914796 47 H 6.773289 7.928654 8.083770 7.120472 5.809600 48 H 7.826723 8.928721 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440138 7.206151 7.217669 33 H 3.136271 3.644286 4.052984 4.054665 3.593209 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038473 4.995553 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207848 37 H 8.336905 9.143969 10.513555 11.160276 10.517652 38 H 10.053598 10.631722 12.017029 12.847766 12.383282 39 H 8.141673 8.176620 9.460151 10.594225 10.575114 40 H 5.886782 6.115941 7.455482 8.464822 8.307007 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922815 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321232 3.652123 4.734627 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948879 0.000000 35 H 2.827372 7.117696 4.776945 3.481403 0.000000 36 H 7.848137 8.728331 8.546220 5.224234 5.204019 37 H 9.140577 8.371176 9.278391 5.638624 6.814374 38 H 11.037119 9.115523 10.903089 7.026475 8.939477 39 H 9.435247 7.361177 9.473817 5.014764 8.079272 40 H 7.117527 6.436870 7.552854 2.747205 5.623712 41 H 3.368710 5.271350 4.201159 3.168955 4.519356 42 H 3.389585 7.988516 4.821685 6.929529 6.058658 43 H 2.135534 8.008334 4.105457 6.553392 4.570349 44 H 2.801733 5.152645 2.686784 3.638923 2.562764 45 H 4.102390 4.592400 3.791104 2.551827 3.022911 46 H 4.247163 7.396649 6.232328 2.647493 3.061983 47 H 4.426494 8.581572 6.823097 3.881607 2.514064 48 H 3.065147 7.872429 5.721167 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206865 8.807362 10.091271 7.329126 5.426669 42 H 11.086757 12.243474 13.919506 11.570083 9.483823 43 H 9.718839 11.164176 13.134064 11.538733 9.227539 44 H 6.028010 7.105941 9.058811 8.293858 6.098470 45 H 4.823544 5.523790 7.339832 6.663870 4.587478 46 H 5.805570 6.870566 8.446509 6.371689 4.036153 47 H 5.371648 6.958660 8.857620 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081833 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978335 4.523607 0.000000 45 H 4.562914 7.192733 6.079796 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762474 4.400700 47 H 4.892259 6.873383 5.985402 4.909549 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897978055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3590 1033. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000000226 -0.000000066 2 9 0.000000060 0.000000604 0.000000275 3 9 0.000000190 0.000001001 0.000000297 4 8 0.000000102 0.000000284 -0.000000395 5 7 -0.000000085 -0.000000067 0.000000443 6 7 0.000000029 -0.000000070 0.000000736 7 7 0.000000033 0.000000070 0.000000889 8 7 0.000000140 -0.000000194 -0.000000323 9 7 -0.000000394 -0.000001275 -0.000000636 10 6 0.000000158 -0.000000109 0.000000502 11 6 0.000000271 0.000000305 0.000000855 12 6 0.000000247 0.000000104 0.000000266 13 6 0.000000126 0.000000375 0.000000215 14 6 0.000000098 0.000000065 -0.000000183 15 6 0.000000004 0.000000402 -0.000000276 16 6 -0.000000313 -0.000000021 -0.000000242 17 6 -0.000000156 -0.000000319 -0.000000477 18 6 -0.000000332 -0.000000447 -0.000000071 19 6 -0.000000463 -0.000001089 -0.000000716 20 6 -0.000000188 -0.000000559 -0.000000447 21 6 -0.000000262 -0.000000828 -0.000000436 22 6 -0.000000197 -0.000001046 -0.000000550 23 6 -0.000000284 -0.000000962 -0.000000407 24 6 -0.000000309 -0.000000692 -0.000000459 25 6 -0.000000136 -0.000000562 -0.000000405 26 6 0.000000272 0.000000436 0.000000262 27 6 0.000000231 0.000000577 0.000000164 28 6 0.000000207 0.000000904 0.000000139 29 6 0.000000347 0.000000977 0.000000451 30 6 0.000000305 0.000000866 0.000000376 31 6 0.000000108 0.000000727 0.000000088 32 1 0.000000036 -0.000000222 0.000000773 33 1 0.000000177 0.000000360 0.000000793 34 1 -0.000000056 -0.000000136 0.000000213 35 1 0.000000074 0.000000328 -0.000000000 36 1 -0.000000149 -0.000000572 -0.000000447 37 1 -0.000000261 -0.000000869 -0.000000378 38 1 -0.000000361 -0.000001186 -0.000000516 39 1 -0.000000239 -0.000000664 -0.000000531 40 1 -0.000000131 -0.000000355 -0.000000454 41 1 0.000000151 0.000000506 0.000000165 42 1 0.000000349 0.000001172 0.000000472 43 1 0.000000301 0.000000977 0.000000469 44 1 0.000000101 0.000000136 0.000000437 45 1 -0.000000017 -0.000000096 0.000000326 46 1 0.000000070 0.000000370 -0.000000404 47 1 0.000000039 0.000000394 -0.000000497 48 1 0.000000117 0.000000628 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000066 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= 2.50D-11 DEPred=-1.02D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.18292169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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 0.000021 0.000004 NO Predicted change in Energy=-1.349598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003628 10.810985 2.800685 3 9 0 2.378697 9.373298 -0.043530 4 8 0 1.081966 8.428584 4.470358 5 7 0 1.113420 11.198613 5.093704 6 7 0 2.112957 10.926783 5.956965 7 7 0 2.706316 12.604635 4.562067 8 7 0 -0.487939 7.381307 6.489929 9 7 0 3.762719 4.214044 11.975184 10 6 0 3.041597 11.794650 5.598150 11 6 0 1.484705 12.195796 4.270878 12 6 0 -0.111033 10.433426 5.112745 13 6 0 -0.055895 9.193763 4.179900 14 6 0 -1.351454 8.339799 4.376189 15 6 0 -1.360905 7.115037 3.454433 16 6 0 -1.473505 7.892409 5.806008 17 6 0 -2.183347 7.278049 8.048581 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979418 4.694995 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114466 6.364956 10.059891 22 6 0 0.815831 5.791436 10.910033 23 6 0 2.015229 5.285475 10.389866 24 6 0 2.268804 5.362917 9.014383 25 6 0 1.328913 5.935774 8.172653 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180773 9.295845 1.972503 28 6 0 1.292597 9.728453 0.660370 29 6 0 0.325425 10.512480 0.051790 30 6 0 -0.793232 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993763 11.848188 6.108798 33 1 0 0.841406 12.589012 3.495952 34 1 0 0.910507 7.991731 5.326742 35 1 0 -2.211841 8.971954 4.139192 36 1 0 -2.733396 7.070416 8.955204 37 1 0 -1.028013 6.773337 10.479557 38 1 0 0.624591 5.739871 11.976439 39 1 0 3.197503 4.971866 8.612776 40 1 0 1.520078 5.989946 7.106781 41 1 0 1.956582 8.684926 2.416853 42 1 0 0.447567 10.832064 -0.976950 43 1 0 -1.582522 11.482809 0.372537 44 1 0 -0.939807 11.085912 4.832636 45 1 0 -0.256299 10.108679 6.144616 46 1 0 -0.477080 6.499358 3.636588 47 1 0 -2.252740 6.509388 3.634590 48 1 0 -1.361426 7.422662 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790530 0.000000 5 N 5.437626 3.888982 5.596774 2.839474 0.000000 6 N 5.918187 5.188620 6.204021 3.084467 1.348401 7 N 7.623478 5.338841 5.635636 4.481777 2.190172 8 N 2.553851 5.260279 7.407545 2.764066 4.368709 9 N 9.343694 12.686285 13.152297 9.015054 10.156661 10 C 7.200607 5.852153 6.175025 4.054931 2.080286 11 C 6.592671 4.030835 5.232574 3.793926 1.345090 12 C 4.083419 3.011659 5.823212 2.419772 1.444008 13 C 4.031018 2.882934 4.878200 1.401639 2.494346 14 C 2.844879 3.002384 5.875038 2.436860 3.842298 15 C 3.713131 3.807954 5.596437 2.953833 5.048275 16 C 1.735386 4.222687 7.158882 2.932896 4.257998 17 C 1.713459 6.328851 9.522845 4.978924 5.913611 18 C 2.540977 6.344314 8.776014 4.075626 5.330347 19 C 8.184336 11.569828 12.251685 7.980681 9.156935 20 C 3.980199 7.628677 9.475717 4.753253 6.040091 21 C 4.696307 8.719644 10.832595 6.077244 7.038108 22 C 6.070203 9.945188 11.629825 6.963820 7.947063 23 C 6.760149 10.211668 11.211520 6.766882 7.989231 24 C 6.292574 9.302965 9.906614 5.608481 7.124744 25 C 4.977725 7.983205 8.967959 4.470131 6.101134 26 C 5.258973 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645975 3.656085 28 C 7.587224 4.076509 1.342097 4.031133 4.674177 29 C 7.832241 3.615248 2.350053 4.943554 5.149040 30 C 6.917969 2.342494 3.607040 4.794256 4.712974 31 C 5.597733 1.353304 4.065544 3.683143 3.682950 32 H 7.984186 6.927344 6.825296 4.780872 3.122297 33 H 6.780870 3.426221 5.023147 4.279777 2.135418 34 H 4.107567 4.777169 5.736213 0.976541 3.221735 35 H 2.841473 2.284073 6.223286 3.354712 4.114178 36 H 2.448495 7.238959 10.602546 6.042802 6.837484 37 H 4.420317 8.730378 11.362254 6.580450 7.292202 38 H 6.767613 10.808247 12.679051 7.986215 8.798231 39 H 7.118221 9.743074 9.745496 5.795172 7.449809 40 H 4.921005 7.362159 7.956837 3.617959 5.598934 41 H 6.556373 4.511176 2.589502 2.246674 3.767635 42 H 8.866002 4.503258 2.593942 5.987683 6.118052 43 H 7.358197 2.554325 4.507150 5.763673 5.444106 44 H 4.150880 2.310006 6.141865 3.358602 2.072824 45 H 3.490238 3.837743 6.765881 2.723383 2.041691 46 H 4.206342 4.649647 5.473415 2.616814 5.170675 47 H 3.463874 4.388757 6.571206 3.937269 5.953896 48 H 4.608625 3.471172 4.877815 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418962 0.000000 9 N 9.165236 11.245991 7.628084 0.000000 10 C 1.320725 1.357187 5.721057 9.932380 0.000000 11 C 2.201813 1.320710 5.656396 11.324930 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296246 4.405668 2.967810 10.007291 4.286082 14 C 4.603638 5.889726 2.476340 10.045961 5.720846 15 C 5.732345 6.921331 3.169733 10.357146 6.773206 16 C 4.700311 6.420543 1.303961 8.888597 5.971334 17 C 6.012183 8.027272 2.305312 7.756419 7.328324 18 C 5.224957 7.352868 1.377459 6.859067 6.529220 19 C 8.230964 10.370662 6.482976 1.162281 9.083441 20 C 5.612495 7.850211 2.461055 5.390268 6.832289 21 C 6.527303 8.781599 3.730560 4.829838 7.703859 22 C 7.251704 9.502120 4.874918 3.508114 8.319178 23 C 7.175272 9.381415 5.086047 2.591316 8.147597 24 C 6.350488 8.512168 4.248105 3.509706 7.323595 25 C 5.516717 7.707611 2.867417 4.831874 6.624785 26 C 4.029901 4.367320 4.424533 11.343381 4.657588 27 C 4.405095 4.470035 5.182393 11.512809 4.780377 28 C 5.492076 5.049184 6.531705 12.827128 5.631149 29 C 6.183689 5.512563 7.205237 13.915912 6.307429 30 C 5.923176 5.425252 6.685441 13.785929 6.214356 31 C 4.914942 4.873021 5.359981 12.565623 5.439387 32 H 2.099874 2.149909 6.339080 9.630577 1.081780 33 H 3.230547 2.148194 6.152337 12.270759 3.145010 34 H 3.233821 5.008847 1.918664 8.161361 4.367769 35 H 5.082276 6.128904 3.320837 10.942388 6.139607 36 H 6.880998 8.917270 3.349076 7.712241 8.181610 37 H 6.897147 9.108564 4.071662 5.633649 8.099595 38 H 8.084143 10.316563 5.833852 3.489413 9.120572 39 H 6.609888 8.654980 4.888187 3.492785 7.460741 40 H 5.103523 7.185878 2.519628 5.646646 6.187534 41 H 4.193181 4.530801 4.925957 10.705728 4.579115 42 H 7.131737 6.238964 8.278719 14.917982 7.133548 43 H 6.719491 6.099573 7.446000 14.697889 6.984751 44 H 3.257116 3.959033 4.083491 10.970520 4.115810 45 H 2.513539 4.184656 2.758887 9.213835 3.743960 46 H 5.629790 6.947297 2.986555 9.629680 6.653490 47 H 6.630695 7.912299 3.468102 10.536597 7.734311 48 H 6.079510 6.931705 4.176625 11.319178 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787860 2.542525 1.564052 0.000000 15 C 5.880322 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965419 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670030 18 C 6.663247 4.379508 4.265999 3.667915 4.343605 19 C 10.363280 8.961938 8.923795 8.915192 9.256440 20 C 7.376889 5.359671 5.278810 4.930374 5.474306 21 C 8.370706 6.405210 6.525326 6.142850 6.763749 22 C 9.248870 7.484364 7.591471 7.340463 7.878837 23 C 9.245324 7.672705 7.624169 7.538419 7.927535 24 C 8.354871 6.826160 6.591800 6.594007 6.867150 25 C 7.378075 5.627197 5.336128 5.232288 5.557642 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655943 29 C 4.688090 5.080355 4.350369 5.121806 5.095518 30 C 4.360859 4.392172 3.848247 4.420257 4.636863 31 C 3.670339 3.108362 2.562049 3.123348 3.615403 32 H 3.129561 4.454551 5.212135 6.624354 7.623702 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372496 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738083 2.167709 1.093643 2.154328 36 H 8.124334 5.740306 5.872064 4.948583 5.669586 37 H 8.617685 6.560470 6.818295 6.309478 7.041302 38 H 10.089323 8.347509 8.554441 8.272133 8.857644 39 H 8.600635 7.281845 6.932489 7.069982 7.209769 40 H 6.823208 5.136265 4.616792 4.606912 4.785973 41 H 3.998285 3.821009 2.723474 3.860209 3.814032 42 H 5.520427 6.128241 5.434207 6.172841 6.060035 43 H 5.011316 5.073071 4.697481 5.095207 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058080 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708495 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403747 3.772426 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288319 6.759533 27 C 4.869351 7.232394 6.549336 10.522914 7.366377 28 C 6.123722 8.524807 7.901936 11.858096 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212474 7.959488 12.726229 9.090405 31 C 4.526733 6.850622 6.606918 11.485188 7.761880 32 H 6.755064 7.924999 7.037814 8.875327 7.129685 33 H 5.723045 7.621147 7.213001 11.279474 8.074441 34 H 2.433736 4.182066 3.166855 7.099146 3.777693 35 H 2.118686 4.260686 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270818 9.758829 6.901157 42 H 7.638103 10.050520 9.624704 13.925179 10.613746 43 H 6.513483 8.772835 8.661211 13.620058 9.866841 44 H 3.380939 5.136975 5.004841 9.877470 6.125017 45 H 2.551098 3.918043 3.530340 8.123066 4.475482 46 H 2.764025 4.794099 4.184392 8.566092 5.079600 47 H 2.689797 4.480957 4.392637 9.427238 5.577714 48 H 3.434259 5.704088 5.399931 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033059 9.074293 9.028002 7.919013 6.708078 27 C 8.699058 9.606951 9.361164 8.138784 7.053644 28 C 10.081862 10.990132 10.720324 9.476308 8.415470 29 C 10.842396 11.850325 11.706957 10.517737 9.375588 30 C 10.324179 11.431933 11.451322 10.356730 9.125758 31 C 8.970229 10.101683 10.182168 9.139727 7.877111 32 H 7.909141 8.356755 8.081543 7.312772 6.805700 33 H 9.096036 10.058643 10.111655 9.203640 8.147071 34 H 5.108783 6.001950 5.846320 4.728036 3.535708 35 H 6.800742 8.070117 8.398166 7.541141 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251517 9.044761 8.667679 7.393282 6.409449 42 H 11.919849 12.916808 12.744675 11.534956 10.414685 43 H 11.054068 12.214035 12.316560 11.267975 10.004392 44 H 7.091742 8.249151 8.559213 7.780415 6.544213 45 H 5.418944 6.518992 6.815078 6.093764 4.902955 46 H 6.434934 7.421306 7.300129 6.144270 4.914786 47 H 6.773299 7.928661 8.083767 7.120459 5.809587 48 H 7.826726 8.928722 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615720 6.440104 7.206120 7.217649 33 H 3.136289 3.644312 4.053010 4.054685 3.593221 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038475 4.995556 5.051514 4.098468 36 H 7.294989 8.308511 9.595731 10.023720 9.207849 37 H 8.336883 9.143946 10.513533 11.160255 10.517632 38 H 10.053578 10.631699 12.017006 12.847745 12.383264 39 H 8.141682 8.176627 9.460156 10.594230 10.575122 40 H 5.886798 6.115956 7.455495 8.464834 8.307021 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711445 6.133840 5.429308 46 H 3.321230 3.652123 4.734627 5.440583 5.223457 47 H 4.004872 4.723969 5.637178 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479172 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999034 4.948895 0.000000 35 H 2.827374 7.117695 4.776942 3.481404 0.000000 36 H 7.848137 8.728333 8.546200 5.224230 5.204021 37 H 9.140558 8.371133 9.278337 5.638603 6.814366 38 H 11.037102 9.115485 10.903046 7.026456 8.939471 39 H 9.435257 7.361232 9.473859 5.014774 8.079274 40 H 7.117542 6.436931 7.552904 2.747227 5.623716 41 H 3.368710 5.271318 4.201185 3.168951 4.519357 42 H 3.389584 7.988482 4.821704 6.929527 6.058661 43 H 2.135534 8.008317 4.105463 6.553393 4.570352 44 H 2.801739 5.152646 2.686773 3.638923 2.562762 45 H 4.102396 4.592406 3.791099 2.551828 3.022915 46 H 4.247161 7.396638 6.232340 2.647488 3.061983 47 H 4.426497 8.581567 6.823106 3.881604 2.514066 48 H 3.065147 7.872419 5.721180 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306564 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761945 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807336 10.091246 7.329131 5.426682 42 H 11.086758 12.243453 13.919485 11.570087 9.483834 43 H 9.718841 11.164159 13.134048 11.538741 9.227552 44 H 6.027996 7.105899 9.058776 8.293874 6.098495 45 H 4.823531 5.523745 7.339796 6.663889 4.587509 46 H 5.805578 6.870576 8.446515 6.371675 4.036135 47 H 5.371659 6.958678 8.857632 7.539991 5.153648 48 H 6.700754 8.106611 9.918255 8.081824 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978339 4.523615 0.000000 45 H 4.562908 7.192734 6.079802 1.772981 0.000000 46 H 3.491013 6.396253 6.058945 4.762470 4.400699 47 H 4.892263 6.873390 5.985406 4.909550 4.820882 48 H 3.550015 5.132249 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901480599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3613 3366. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000000046 -0.000000485 2 9 0.000000308 0.000000484 0.000000368 3 9 0.000000350 0.000000927 0.000000198 4 8 0.000000021 0.000000080 0.000000424 5 7 0.000000310 0.000000227 0.000000552 6 7 0.000000024 -0.000000235 0.000000296 7 7 0.000000240 0.000000140 0.000000835 8 7 -0.000000238 -0.000000176 -0.000000140 9 7 -0.000000373 -0.000001319 -0.000000623 10 6 0.000000015 -0.000000029 0.000000981 11 6 0.000000020 0.000000054 0.000000606 12 6 -0.000000224 0.000000051 0.000000414 13 6 -0.000000015 0.000000090 -0.000000036 14 6 -0.000000006 0.000000448 -0.000000052 15 6 0.000000127 0.000000404 -0.000000404 16 6 0.000000150 0.000000013 -0.000000144 17 6 -0.000000129 -0.000000541 -0.000000181 18 6 0.000000055 -0.000000317 -0.000000634 19 6 -0.000000350 -0.000001110 -0.000000537 20 6 -0.000000181 -0.000000630 -0.000000350 21 6 -0.000000255 -0.000000852 -0.000000348 22 6 -0.000000401 -0.000000997 -0.000000423 23 6 -0.000000250 -0.000000976 -0.000000640 24 6 -0.000000151 -0.000000735 -0.000000456 25 6 -0.000000228 -0.000000491 -0.000000465 26 6 -0.000000006 0.000000585 0.000000152 27 6 0.000000121 0.000000683 0.000000189 28 6 0.000000297 0.000000811 0.000000418 29 6 0.000000224 0.000001022 0.000000281 30 6 0.000000234 0.000000919 0.000000361 31 6 0.000000287 0.000000561 0.000000554 32 1 0.000000074 -0.000000199 0.000000783 33 1 0.000000203 0.000000323 0.000000761 34 1 0.000000033 0.000000136 -0.000000337 35 1 0.000000053 0.000000272 -0.000000059 36 1 -0.000000248 -0.000000559 -0.000000370 37 1 -0.000000279 -0.000000916 -0.000000394 38 1 -0.000000368 -0.000001224 -0.000000495 39 1 -0.000000237 -0.000000634 -0.000000542 40 1 -0.000000144 -0.000000314 -0.000000379 41 1 0.000000134 0.000000533 0.000000031 42 1 0.000000337 0.000001200 0.000000388 43 1 0.000000302 0.000000993 0.000000453 44 1 0.000000069 0.000000163 0.000000407 45 1 0.000000064 -0.000000160 0.000000191 46 1 -0.000000015 0.000000336 -0.000000418 47 1 0.000000024 0.000000413 -0.000000473 48 1 0.000000102 0.000000590 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000466 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 0.000000070 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.73D-11 DEPred=-1.35D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.58574930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. 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 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000020 0.000004 NO Predicted change in Energy=-1.372770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003624 10.810993 2.800692 3 9 0 2.378679 9.373284 -0.043545 4 8 0 1.081969 8.428589 4.470357 5 7 0 1.113428 11.198614 5.093699 6 7 0 2.112954 10.926792 5.956974 7 7 0 2.706335 12.604624 4.562062 8 7 0 -0.487935 7.381315 6.489933 9 7 0 3.762715 4.214041 11.975191 10 6 0 3.041600 11.794653 5.598161 11 6 0 1.484726 12.195784 4.270863 12 6 0 -0.111028 10.433432 5.112740 13 6 0 -0.055893 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115042 3.454437 16 6 0 -1.473500 7.892416 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694993 11.263836 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114482 6.364924 10.059890 22 6 0 0.815814 5.791404 10.910033 23 6 0 2.015228 5.285473 10.389871 24 6 0 2.268820 5.362948 9.014392 25 6 0 1.328929 5.935805 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180765 9.295840 1.972495 28 6 0 1.292584 9.728445 0.660360 29 6 0 0.325411 10.512474 0.051784 30 6 0 -0.793240 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993760 11.848195 6.108820 33 1 0 0.841438 12.588990 3.495923 34 1 0 0.910509 7.991737 5.326741 35 1 0 -2.211839 8.971961 4.139196 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028042 6.773280 10.479552 38 1 0 0.624561 5.739814 11.976435 39 1 0 3.197530 4.971920 8.612789 40 1 0 1.520107 5.990001 7.106794 41 1 0 1.956575 8.684918 2.416840 42 1 0 0.447549 10.832056 -0.976958 43 1 0 -1.582530 11.482811 0.372541 44 1 0 -0.939800 11.085920 4.832630 45 1 0 -0.256294 10.108687 6.144612 46 1 0 -0.477086 6.499358 3.636593 47 1 0 -2.252746 6.509397 3.634596 48 1 0 -1.361428 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790535 0.000000 5 N 5.437632 3.888977 5.596782 2.839469 0.000000 6 N 5.918185 5.188616 6.204050 3.084473 1.348401 7 N 7.623484 5.338843 5.635649 4.481767 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368708 9 N 9.343695 12.686287 13.152314 9.015062 10.156669 10 C 7.200606 5.852154 6.175058 4.054933 2.080287 11 C 6.592680 4.030835 5.232569 3.793912 1.345090 12 C 4.083425 3.011650 5.823215 2.419771 1.444008 13 C 4.031019 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222684 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522845 4.978926 5.913619 18 C 2.540977 6.344312 8.776017 4.075629 5.330352 19 C 8.184338 11.569830 12.251701 7.980689 9.156943 20 C 3.980199 7.628677 9.475725 4.753259 6.040097 21 C 4.696307 8.719652 10.832612 6.077259 7.038137 22 C 6.070202 9.945195 11.629844 6.963835 7.947090 23 C 6.760150 10.211669 11.211533 6.766889 7.989238 24 C 6.292576 9.302959 9.906619 5.608478 7.124729 25 C 4.977727 7.983197 8.967960 4.470126 6.101116 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645979 3.656091 28 C 7.587220 4.076508 1.342097 4.031137 4.674183 29 C 7.832236 3.615248 2.350053 4.943556 5.149045 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984183 6.927346 6.825340 4.780878 3.122297 33 H 6.780884 3.426222 5.023118 4.279756 2.135418 34 H 4.107567 4.777165 5.736216 0.976541 3.221730 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238957 10.602546 6.042805 6.837494 37 H 4.420316 8.730394 11.362277 6.580472 7.292249 38 H 6.767612 10.808259 12.679076 7.986234 8.798270 39 H 7.118224 9.743062 9.745494 5.795162 7.449778 40 H 4.921008 7.362143 7.956827 3.617938 5.598892 41 H 6.556372 4.511176 2.589501 2.246680 3.767643 42 H 8.865997 4.503258 2.593943 5.987686 6.118058 43 H 7.358192 2.554326 4.507151 5.763673 5.444106 44 H 4.150889 2.309995 6.141866 3.358601 2.072825 45 H 3.490244 3.837733 6.765884 2.723381 2.041690 46 H 4.206333 4.649650 5.473414 2.616820 5.170677 47 H 3.463862 4.388756 6.571200 3.937273 5.953895 48 H 4.608619 3.471176 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418957 0.000000 9 N 9.165242 11.245990 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932381 0.000000 11 C 2.201813 1.320710 5.656392 11.324934 2.084822 12 C 2.429451 3.599286 3.369590 10.038922 3.468086 13 C 3.296251 4.405667 2.967812 10.007299 4.286087 14 C 4.603638 5.889725 2.476342 10.045966 5.720847 15 C 5.732350 6.921330 3.169735 10.357150 6.773211 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012183 8.027279 2.305312 7.756420 7.328325 18 C 5.224957 7.352869 1.377458 6.859068 6.529218 19 C 8.230970 10.370661 6.482978 1.162281 9.083442 20 C 5.612497 7.850212 2.461056 5.390269 6.832288 21 C 6.527328 8.781626 3.730564 4.829838 7.703884 22 C 7.251729 9.502145 4.874921 3.508114 8.319201 23 C 7.175277 9.381415 5.086049 2.591316 8.147597 24 C 6.350469 8.512140 4.248105 3.509707 7.323568 25 C 5.516694 7.707582 2.867415 4.831875 6.624756 26 C 4.029913 4.367324 4.424534 11.343391 4.657601 27 C 4.405117 4.470041 5.182395 11.512823 4.780400 28 C 5.492100 5.049195 6.531707 12.827143 5.631176 29 C 6.183708 5.512576 7.205238 13.915925 6.307453 30 C 5.923187 5.425262 6.685441 13.785938 6.214371 31 C 4.914948 4.873027 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630576 1.081780 33 H 3.230547 2.148194 6.152334 12.270763 3.145011 34 H 3.233823 5.008837 1.918665 8.161369 4.367766 35 H 5.082275 6.128906 3.320838 10.942391 6.139608 36 H 6.880999 8.917278 3.349076 7.712242 8.181611 37 H 6.897190 9.108613 4.071668 5.633649 8.099639 38 H 8.084180 10.316604 5.833856 3.489412 9.120610 39 H 6.609853 8.654931 4.888185 3.492787 7.460695 40 H 5.103475 7.185821 2.519623 5.646646 6.187479 41 H 4.193208 4.530806 4.925961 10.705744 4.579140 42 H 7.131758 6.238979 8.278720 14.917996 7.133575 43 H 6.719498 6.099583 7.445999 14.697897 6.984764 44 H 3.257112 3.959036 4.083496 10.970532 4.115810 45 H 2.513531 4.184655 2.758888 9.213845 3.743955 46 H 5.629800 6.947297 2.986556 9.629684 6.653499 47 H 6.630697 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266003 3.667915 4.343603 19 C 10.363283 8.961948 8.923803 8.915196 9.256444 20 C 7.376894 5.359680 5.278816 4.930376 5.474306 21 C 8.370736 6.405237 6.525342 6.142855 6.763746 22 C 9.248897 7.484388 7.591486 7.340468 7.878834 23 C 9.245327 7.672715 7.624176 7.538423 7.927538 24 C 8.354850 6.826154 6.591798 6.594009 6.867157 25 C 7.378051 5.627188 5.336123 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392168 3.848246 4.420254 4.636861 31 C 3.670337 3.108357 2.562046 3.123346 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655411 1.921994 2.478137 3.071393 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617736 6.560510 6.818319 6.309485 7.041295 38 H 10.089364 8.347542 8.554461 8.272139 8.857640 39 H 8.600594 7.281828 6.932480 7.069982 7.209779 40 H 6.823159 5.136237 4.616775 4.606910 4.785987 41 H 3.998276 3.821015 2.723477 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073066 4.697480 5.095204 5.350198 44 H 2.725015 1.091360 2.188058 2.814061 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858109 8.746122 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850621 6.606918 11.485194 7.761883 32 H 6.755059 7.924996 7.037810 8.875325 7.129681 33 H 5.723046 7.621163 7.213008 11.279478 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886712 7.129847 6.270824 9.758845 6.901167 42 H 7.638100 10.050519 9.624705 13.925191 10.613752 43 H 6.513480 8.772833 8.661211 13.620064 9.866843 44 H 3.380943 5.136988 5.004851 9.877481 6.125027 45 H 2.551097 3.918054 3.530348 8.123076 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074307 9.028010 7.919012 6.708074 27 C 8.699074 9.606969 9.361175 8.138785 7.053642 28 C 10.081878 10.990150 10.720335 9.476310 8.415469 29 C 10.842410 11.850340 11.706967 10.517738 9.375586 30 C 10.324191 11.431945 11.451328 10.356729 9.125754 31 C 8.970240 10.101695 10.182173 9.139724 7.877106 32 H 7.909163 8.356776 8.081540 7.312742 6.805668 33 H 9.096067 10.058671 10.111660 9.203619 8.147049 34 H 5.108798 6.001964 5.846328 4.728034 3.535703 35 H 6.800747 8.070121 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251536 9.044782 8.667692 7.393286 6.409450 42 H 11.919863 12.916824 12.744685 11.534958 10.414684 43 H 11.054079 12.214045 12.316565 11.267973 10.004387 44 H 7.091770 8.249176 8.559224 7.780411 6.544206 45 H 5.418973 6.519017 6.815089 6.093758 4.902945 46 H 6.434928 7.421301 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083770 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615749 6.440140 7.206152 7.217670 33 H 3.136271 3.644285 4.052983 4.054664 3.593208 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207847 37 H 8.336904 9.143969 10.513555 11.160276 10.517651 38 H 10.053597 10.631722 12.017029 12.847766 12.383282 39 H 8.141674 8.176622 9.460152 10.594226 10.575115 40 H 5.886784 6.115943 7.455484 8.464823 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321232 3.652124 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925205 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999035 4.948879 0.000000 35 H 2.827372 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728330 8.546219 5.224234 5.204019 37 H 9.140576 8.371174 9.278389 5.638624 6.814373 38 H 11.037118 9.115521 10.903088 7.026475 8.939477 39 H 9.435248 7.361182 9.473819 5.014765 8.079272 40 H 7.117528 6.436874 7.552856 2.747206 5.623712 41 H 3.368710 5.271352 4.201158 3.168955 4.519356 42 H 3.389585 7.988517 4.821684 6.929529 6.058657 43 H 2.135534 8.008335 4.105456 6.553392 4.570349 44 H 2.801733 5.152644 2.686785 3.638924 2.562764 45 H 4.102390 4.592400 3.791104 2.551827 3.022911 46 H 4.247164 7.396650 6.232328 2.647493 3.061983 47 H 4.426494 8.581572 6.823097 3.881607 2.514063 48 H 3.065148 7.872430 5.721166 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299079 4.957620 2.473512 0.000000 41 H 8.206865 8.807361 10.091271 7.329127 5.426670 42 H 11.086756 12.243474 13.919506 11.570084 9.483824 43 H 9.718838 11.164176 13.134064 11.538734 9.227540 44 H 6.028009 7.105940 9.058810 8.293860 6.098472 45 H 4.823543 5.523789 7.339831 6.663871 4.587480 46 H 5.805570 6.870566 8.446508 6.371688 4.036152 47 H 5.371648 6.958661 8.857620 7.540010 5.153673 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978335 4.523607 0.000000 45 H 4.562914 7.192733 6.079796 1.772981 0.000000 46 H 3.491014 6.396254 6.058948 4.762474 4.400700 47 H 4.892259 6.873383 5.985402 4.909549 4.820880 48 H 3.550007 5.132243 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897924541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000026 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2608 2488. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000219 -0.000000076 2 9 0.000000039 0.000000618 0.000000273 3 9 0.000000181 0.000001003 0.000000297 4 8 0.000000084 0.000000292 -0.000000426 5 7 -0.000000070 -0.000000083 0.000000457 6 7 0.000000003 -0.000000024 0.000000738 7 7 0.000000029 0.000000128 0.000000820 8 7 0.000000026 -0.000000153 -0.000000340 9 7 -0.000000427 -0.000001253 -0.000000665 10 6 0.000000136 -0.000000199 0.000000543 11 6 0.000000233 0.000000276 0.000000876 12 6 0.000000296 0.000000108 0.000000264 13 6 0.000000134 0.000000423 0.000000217 14 6 0.000000078 0.000000035 -0.000000152 15 6 0.000000002 0.000000412 -0.000000272 16 6 -0.000000208 -0.000000062 -0.000000216 17 6 -0.000000135 -0.000000318 -0.000000470 18 6 -0.000000248 -0.000000466 -0.000000094 19 6 -0.000000349 -0.000001162 -0.000000622 20 6 -0.000000200 -0.000000551 -0.000000481 21 6 -0.000000252 -0.000000833 -0.000000472 22 6 -0.000000218 -0.000001042 -0.000000540 23 6 -0.000000356 -0.000000923 -0.000000433 24 6 -0.000000340 -0.000000662 -0.000000532 25 6 -0.000000157 -0.000000553 -0.000000385 26 6 0.000000302 0.000000423 0.000000260 27 6 0.000000198 0.000000576 0.000000196 28 6 0.000000212 0.000000905 0.000000113 29 6 0.000000361 0.000000977 0.000000443 30 6 0.000000287 0.000000871 0.000000392 31 6 0.000000144 0.000000707 0.000000064 32 1 0.000000052 -0.000000209 0.000000778 33 1 0.000000194 0.000000362 0.000000797 34 1 -0.000000051 -0.000000149 0.000000237 35 1 0.000000089 0.000000325 0.000000001 36 1 -0.000000166 -0.000000586 -0.000000420 37 1 -0.000000275 -0.000000874 -0.000000368 38 1 -0.000000361 -0.000001201 -0.000000509 39 1 -0.000000216 -0.000000662 -0.000000518 40 1 -0.000000123 -0.000000348 -0.000000439 41 1 0.000000150 0.000000507 0.000000168 42 1 0.000000350 0.000001169 0.000000474 43 1 0.000000299 0.000000980 0.000000465 44 1 0.000000120 0.000000125 0.000000446 45 1 -0.000000024 -0.000000074 0.000000310 46 1 0.000000067 0.000000377 -0.000000408 47 1 0.000000039 0.000000387 -0.000000503 48 1 0.000000117 0.000000621 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000065 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.59D-11 DEPred=-1.37D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.93671439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.379127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691587 2 9 0 -2.003627 10.810988 2.800685 3 9 0 2.378693 9.373291 -0.043533 4 8 0 1.081966 8.428586 4.470358 5 7 0 1.113422 11.198614 5.093703 6 7 0 2.112955 10.926787 5.956969 7 7 0 2.706322 12.604631 4.562065 8 7 0 -0.487939 7.381310 6.489931 9 7 0 3.762720 4.214043 11.975184 10 6 0 3.041597 11.794651 5.598154 11 6 0 1.484712 12.195792 4.270873 12 6 0 -0.111032 10.433428 5.112744 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339801 4.376191 15 6 0 -1.360907 7.115039 3.454435 16 6 0 -1.473505 7.892412 5.806009 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979419 4.694994 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114471 6.364945 10.059890 22 6 0 0.815826 5.791424 10.910032 23 6 0 2.015230 5.285474 10.389866 24 6 0 2.268810 5.362928 9.014384 25 6 0 1.328918 5.935786 8.172655 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295843 1.972502 28 6 0 1.292594 9.728449 0.660368 29 6 0 0.325423 10.512476 0.051788 30 6 0 -0.793233 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993762 11.848190 6.108806 33 1 0 0.841416 12.589004 3.495942 34 1 0 0.910506 7.991732 5.326742 35 1 0 -2.211842 8.971957 4.139194 36 1 0 -2.733397 7.070416 8.955204 37 1 0 -1.028023 6.773317 10.479555 38 1 0 0.624582 5.739850 11.976437 39 1 0 3.197513 4.971886 8.612778 40 1 0 1.520087 5.989966 7.106785 41 1 0 1.956579 8.684923 2.416852 42 1 0 0.447564 10.832059 -0.976953 43 1 0 -1.582523 11.482808 0.372536 44 1 0 -0.939805 11.085915 4.832635 45 1 0 -0.256298 10.108682 6.144616 46 1 0 -0.477083 6.499359 3.636590 47 1 0 -2.252743 6.509391 3.634592 48 1 0 -1.361428 7.422663 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240818 4.790530 0.000000 5 N 5.437628 3.888982 5.596776 2.839472 0.000000 6 N 5.918187 5.188621 6.204029 3.084470 1.348401 7 N 7.623480 5.338842 5.635639 4.481773 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368709 9 N 9.343694 12.686286 13.152297 9.015055 10.156662 10 C 7.200607 5.852155 6.175035 4.054932 2.080287 11 C 6.592674 4.030836 5.232572 3.793921 1.345090 12 C 4.083421 3.011658 5.823213 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401640 2.494345 14 C 2.844878 3.002384 5.875037 2.436860 3.842297 15 C 3.713129 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222688 7.158881 2.932896 4.257998 17 C 1.713459 6.328853 9.522844 4.978924 5.913613 18 C 2.540977 6.344315 8.776013 4.075626 5.330348 19 C 8.184337 11.569829 12.251685 7.980682 9.156936 20 C 3.980199 7.628678 9.475716 4.753254 6.040092 21 C 4.696307 8.719649 10.832597 6.077248 7.038117 22 C 6.070203 9.945192 11.629828 6.963824 7.947072 23 C 6.760149 10.211669 11.211519 6.766883 7.989232 24 C 6.292575 9.302963 9.906611 5.608478 7.124738 25 C 4.977726 7.983203 8.967955 4.470128 6.101127 26 C 5.258973 2.373201 3.623438 2.355921 3.014536 27 C 6.417999 3.622422 2.346361 2.645975 3.656087 28 C 7.587223 4.076509 1.342097 4.031133 4.674178 29 C 7.832241 3.615248 2.350053 4.943553 5.149042 30 C 6.917969 2.342494 3.607040 4.794256 4.712975 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984185 6.927346 6.825309 4.780874 3.122297 33 H 6.780875 3.426222 5.023138 4.279770 2.135418 34 H 4.107566 4.777169 5.736212 0.976541 3.221734 35 H 2.841473 2.284074 6.223285 3.354712 4.114179 36 H 2.448495 7.238960 10.602545 6.042802 6.837486 37 H 4.420317 8.730386 11.362260 6.580457 7.292218 38 H 6.767612 10.808253 12.679056 7.986220 8.798244 39 H 7.118222 9.743069 9.745489 5.795167 7.449797 40 H 4.921006 7.362154 7.956829 3.617950 5.598918 41 H 6.556372 4.511176 2.589502 2.246674 3.767637 42 H 8.866002 4.503258 2.593942 5.987683 6.118054 43 H 7.358198 2.554325 4.507150 5.763672 5.444107 44 H 4.150883 2.310005 6.141866 3.358601 2.072824 45 H 3.490240 3.837742 6.765882 2.723382 2.041691 46 H 4.206340 4.649647 5.473413 2.616815 5.170675 47 H 3.463871 4.388758 6.571204 3.937270 5.953896 48 H 4.608623 3.471173 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165236 11.245989 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932378 0.000000 11 C 2.201813 1.320710 5.656395 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296248 4.405667 2.967810 10.007292 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169733 10.357146 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027274 2.305312 7.756419 7.328324 18 C 5.224957 7.352868 1.377458 6.859067 6.529219 19 C 8.230964 10.370660 6.482976 1.162281 9.083440 20 C 5.612495 7.850210 2.461055 5.390268 6.832288 21 C 6.527311 8.781608 3.730561 4.829838 7.703867 22 C 7.251712 9.502128 4.874919 3.508114 8.319185 23 C 7.175272 9.381414 5.086048 2.591316 8.147596 24 C 6.350480 8.512157 4.248105 3.509706 7.323584 25 C 5.516708 7.707600 2.867416 4.831874 6.624774 26 C 4.029906 4.367321 4.424533 11.343382 4.657592 27 C 4.405102 4.470036 5.182392 11.512810 4.780384 28 C 5.492083 5.049187 6.531704 12.827129 5.631157 29 C 6.183695 5.512567 7.205237 13.915913 6.307436 30 C 5.923180 5.425255 6.685441 13.785930 6.214361 31 C 4.914945 4.873023 5.359981 12.565624 5.439391 32 H 2.099875 2.149909 6.339079 9.630575 1.081780 33 H 3.230547 2.148194 6.152335 12.270759 3.145010 34 H 3.233823 5.008844 1.918664 8.161362 4.367769 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880998 8.917272 3.349076 7.712242 8.181610 37 H 6.897162 9.108581 4.071664 5.633649 8.099610 38 H 8.084155 10.316577 5.833853 3.489413 9.120585 39 H 6.609874 8.654961 4.888186 3.492786 7.460723 40 H 5.103505 7.185857 2.519626 5.646646 6.187514 41 H 4.193189 4.530802 4.925956 10.705728 4.579122 42 H 7.131744 6.238968 8.278718 14.917983 7.133556 43 H 6.719494 6.099576 7.446000 14.697890 6.984756 44 H 3.257114 3.959034 4.083493 10.970523 4.115810 45 H 2.513536 4.184655 2.758888 9.213837 3.743958 46 H 5.629793 6.947296 2.986555 9.629680 6.653493 47 H 6.630696 7.912299 3.468102 10.536597 7.734312 48 H 6.079513 6.931705 4.176626 11.319178 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564051 0.000000 15 C 5.880320 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204854 4.782264 4.812766 3.912265 4.670028 18 C 6.663248 4.379510 4.266000 3.667915 4.343604 19 C 10.363279 8.961940 8.923796 8.915193 9.256441 20 C 7.376890 5.359673 5.278811 4.930374 5.474305 21 C 8.370716 6.405219 6.525330 6.142852 6.763748 22 C 9.248879 7.484371 7.591475 7.340464 7.878835 23 C 9.245324 7.672707 7.624170 7.538420 7.927535 24 C 8.354862 6.826156 6.591798 6.594007 6.867151 25 C 7.378065 5.627193 5.336125 5.232288 5.557643 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712761 3.581057 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095517 30 C 4.360859 4.392172 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577795 4.862020 5.900529 34 H 4.372492 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124338 5.740309 5.872065 4.948582 5.669584 37 H 8.617703 6.560484 6.818303 6.309480 7.041299 38 H 10.089337 8.347519 8.554447 8.272134 8.857642 39 H 8.600619 7.281837 6.932484 7.069981 7.209771 40 H 6.823189 5.136254 4.616785 4.606910 4.785977 41 H 3.998281 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060033 43 H 5.011317 5.073071 4.697481 5.095207 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759534 27 C 4.869351 7.232394 6.549336 10.522914 7.366377 28 C 6.123721 8.524806 7.901935 11.858096 8.746115 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959488 12.726230 9.090405 31 C 4.526733 6.850622 6.606918 11.485189 7.761881 32 H 6.755063 7.924998 7.037813 8.875324 7.129683 33 H 5.723045 7.621152 7.213003 11.279474 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032563 2.684992 4.592127 2.151248 41 H 4.886710 7.129843 6.270818 9.758830 6.901157 42 H 7.638102 10.050520 9.624704 13.925179 10.613746 43 H 6.513483 8.772836 8.661212 13.620059 9.866842 44 H 3.380941 5.136979 5.004844 9.877473 6.125020 45 H 2.551098 3.918047 3.530342 8.123068 4.475484 46 H 2.764025 4.794097 4.184390 8.566092 5.079599 47 H 2.689797 4.480954 4.392636 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074296 9.028003 7.919011 6.708075 27 C 8.699061 9.606955 9.361165 8.138781 7.053640 28 C 10.081865 10.990135 10.720324 9.476304 8.415466 29 C 10.842400 11.850328 11.706958 10.517734 9.375584 30 C 10.324183 11.431937 11.451323 10.356728 9.125755 31 C 8.970233 10.101687 10.182169 9.139725 7.877108 32 H 7.909148 8.356762 8.081541 7.312760 6.805688 33 H 9.096046 10.058652 10.111655 9.203631 8.147062 34 H 5.108787 6.001953 5.846321 4.728033 3.535704 35 H 6.800744 8.070118 8.398166 7.541141 6.166371 36 H 2.928616 4.249018 5.271976 5.285933 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044764 8.667679 7.393279 6.409445 42 H 11.919853 12.916811 12.744675 11.534953 10.414682 43 H 11.054073 12.214039 12.316561 11.267973 10.004389 44 H 7.091751 8.249159 8.559215 7.780412 6.544210 45 H 5.418954 6.519000 6.815081 6.093761 4.902950 46 H 6.434931 7.421303 7.300129 6.144272 4.914789 47 H 6.773295 7.928658 8.083767 7.120462 5.809590 48 H 7.826724 8.928721 8.928242 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615728 6.440115 7.206130 7.217656 33 H 3.136282 3.644303 4.053001 4.054678 3.593217 34 H 3.193805 3.608972 4.993718 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098468 36 H 7.294990 8.308511 9.595730 10.023720 9.207849 37 H 8.336890 9.143952 10.513539 11.160262 10.517640 38 H 10.053583 10.631705 12.017011 12.847751 12.383270 39 H 8.141677 8.176621 9.460150 10.594225 10.575117 40 H 5.886791 6.115948 7.455487 8.464827 8.307014 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652121 4.734625 5.440582 5.223457 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999035 4.948890 0.000000 35 H 2.827374 7.117696 4.776943 3.481403 0.000000 36 H 7.848138 8.728331 8.546206 5.224231 5.204020 37 H 9.140565 8.371147 9.278355 5.638609 6.814369 38 H 11.037107 9.115497 10.903060 7.026461 8.939473 39 H 9.435252 7.361213 9.473843 5.014769 8.079272 40 H 7.117535 6.436910 7.552886 2.747218 5.623714 41 H 3.368710 5.271328 4.201175 3.168950 4.519357 42 H 3.389584 7.988492 4.821697 6.929527 6.058661 43 H 2.135534 8.008323 4.105461 6.553393 4.570353 44 H 2.801739 5.152646 2.686777 3.638923 2.562763 45 H 4.102395 4.592404 3.791100 2.551828 3.022914 46 H 4.247161 7.396641 6.232335 2.647489 3.061983 47 H 4.426497 8.581569 6.823103 3.881605 2.514065 48 H 3.065147 7.872423 5.721175 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306559 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300537 4.958342 4.303945 0.000000 40 H 4.761948 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807342 10.091250 7.329125 5.426674 42 H 11.086758 12.243460 13.919491 11.570082 9.483827 43 H 9.718842 11.164166 13.134054 11.538736 9.227546 44 H 6.028000 7.105913 9.058787 8.293868 6.098486 45 H 4.823535 5.523760 7.339808 6.663881 4.587498 46 H 5.805576 6.870572 8.446512 6.371678 4.036140 47 H 5.371656 6.958672 8.857627 7.539997 5.153656 48 H 6.700752 8.106609 9.918253 8.081825 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978340 4.523615 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491012 6.396252 6.058945 4.762472 4.400699 47 H 4.892261 6.873388 5.985405 4.909550 4.820882 48 H 3.550013 5.132247 4.546221 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900865062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000017 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000000094 -0.000000356 2 9 0.000000259 0.000000500 0.000000392 3 9 0.000000317 0.000000941 0.000000223 4 8 0.000000026 0.000000062 0.000000355 5 7 0.000000176 0.000000181 0.000000532 6 7 0.000000080 -0.000000224 0.000000421 7 7 0.000000165 0.000000106 0.000000840 8 7 -0.000000157 -0.000000187 -0.000000146 9 7 -0.000000407 -0.000001297 -0.000000650 10 6 0.000000015 -0.000000046 0.000000881 11 6 0.000000107 0.000000117 0.000000628 12 6 -0.000000095 0.000000020 0.000000372 13 6 0.000000056 0.000000151 0.000000031 14 6 0.000000038 0.000000377 -0.000000078 15 6 0.000000098 0.000000421 -0.000000390 16 6 0.000000091 0.000000021 -0.000000200 17 6 -0.000000112 -0.000000506 -0.000000265 18 6 -0.000000068 -0.000000359 -0.000000458 19 6 -0.000000183 -0.000001213 -0.000000414 20 6 -0.000000199 -0.000000604 -0.000000357 21 6 -0.000000267 -0.000000838 -0.000000439 22 6 -0.000000465 -0.000000969 -0.000000409 23 6 -0.000000334 -0.000000934 -0.000000626 24 6 -0.000000162 -0.000000710 -0.000000597 25 6 -0.000000254 -0.000000479 -0.000000453 26 6 0.000000001 0.000000579 0.000000154 27 6 0.000000179 0.000000652 0.000000147 28 6 0.000000258 0.000000847 0.000000335 29 6 0.000000249 0.000001005 0.000000322 30 6 0.000000265 0.000000900 0.000000362 31 6 0.000000266 0.000000599 0.000000426 32 1 0.000000055 -0.000000203 0.000000784 33 1 0.000000194 0.000000336 0.000000758 34 1 0.000000003 0.000000123 -0.000000274 35 1 0.000000060 0.000000308 -0.000000067 36 1 -0.000000211 -0.000000562 -0.000000402 37 1 -0.000000264 -0.000000920 -0.000000392 38 1 -0.000000356 -0.000001236 -0.000000478 39 1 -0.000000205 -0.000000646 -0.000000522 40 1 -0.000000133 -0.000000316 -0.000000385 41 1 0.000000128 0.000000538 0.000000055 42 1 0.000000340 0.000001194 0.000000408 43 1 0.000000301 0.000000990 0.000000462 44 1 0.000000065 0.000000168 0.000000390 45 1 0.000000031 -0.000000139 0.000000235 46 1 0.000000009 0.000000344 -0.000000410 47 1 0.000000022 0.000000407 -0.000000475 48 1 0.000000106 0.000000592 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000061 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= 2.36D-11 DEPred=-7.38D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.40731654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.175910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691586 2 9 0 -2.003624 10.810995 2.800692 3 9 0 2.378676 9.373278 -0.043547 4 8 0 1.081969 8.428591 4.470358 5 7 0 1.113430 11.198615 5.093698 6 7 0 2.112953 10.926795 5.956978 7 7 0 2.706340 12.604620 4.562060 8 7 0 -0.487935 7.381317 6.489935 9 7 0 3.762716 4.214039 11.975190 10 6 0 3.041601 11.794653 5.598163 11 6 0 1.484731 12.195780 4.270859 12 6 0 -0.111028 10.433434 5.112739 13 6 0 -0.055893 9.193768 4.179898 14 6 0 -1.351452 8.339807 4.376193 15 6 0 -1.360909 7.115043 3.454439 16 6 0 -1.473500 7.892419 5.806012 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979416 4.694992 11.263836 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114486 6.364914 10.059889 22 6 0 0.815810 5.791393 10.910031 23 6 0 2.015229 5.285473 10.389871 24 6 0 2.268824 5.362957 9.014393 25 6 0 1.328933 5.935815 8.172664 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180764 9.295838 1.972494 28 6 0 1.292582 9.728441 0.660359 29 6 0 0.325410 10.512470 0.051782 30 6 0 -0.793241 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993760 11.848196 6.108825 33 1 0 0.841446 12.588984 3.495916 34 1 0 0.910509 7.991739 5.326742 35 1 0 -2.211839 8.971964 4.139198 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028050 6.773261 10.479551 38 1 0 0.624553 5.739795 11.976433 39 1 0 3.197538 4.971938 8.612791 40 1 0 1.520115 5.990019 7.106796 41 1 0 1.956573 8.684916 2.416840 42 1 0 0.447547 10.832051 -0.976960 43 1 0 -1.582531 11.482810 0.372539 44 1 0 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6.328851 9.522845 4.978926 5.913621 18 C 2.540977 6.344314 8.776017 4.075629 5.330353 19 C 8.184338 11.569831 12.251700 7.980689 9.156944 20 C 3.980199 7.628678 9.475724 4.753259 6.040098 21 C 4.696307 8.719657 10.832614 6.077262 7.038146 22 C 6.070202 9.945199 11.629846 6.963838 7.947098 23 C 6.760150 10.211670 11.211532 6.766889 7.989239 24 C 6.292577 9.302957 9.906615 5.608474 7.124724 25 C 4.977727 7.983194 8.967956 4.470121 6.101109 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645979 3.656092 28 C 7.587220 4.076508 1.342097 4.031137 4.674184 29 C 7.832237 3.615248 2.350053 4.943557 5.149047 30 C 6.917965 2.342494 3.607040 4.794258 4.712977 31 C 5.597732 1.353304 4.065543 3.683143 3.682950 32 H 7.984183 6.927347 6.825349 4.780879 3.122297 33 H 6.780888 3.426223 5.023111 4.279751 2.135418 34 H 4.107566 4.777165 5.736216 0.976541 3.221730 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238958 10.602545 6.042805 6.837496 37 H 4.420316 8.730401 11.362282 6.580478 7.292263 38 H 6.767612 10.808265 12.679080 7.986238 8.798282 39 H 7.118224 9.743057 9.745487 5.795156 7.449767 40 H 4.921009 7.362138 7.956820 3.617929 5.598878 41 H 6.556372 4.511176 2.589501 2.246680 3.767644 42 H 8.865997 4.503258 2.593942 5.987686 6.118060 43 H 7.358193 2.554326 4.507151 5.763673 5.444107 44 H 4.150892 2.309995 6.141866 3.358601 2.072825 45 H 3.490246 3.837732 6.765885 2.723381 2.041690 46 H 4.206332 4.649649 5.473412 2.616821 5.170677 47 H 3.463861 4.388756 6.571198 3.937273 5.953894 48 H 4.608618 3.471176 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165244 11.245990 7.628087 0.000000 10 C 1.320725 1.357187 5.721050 9.932381 0.000000 11 C 2.201813 1.320710 5.656392 11.324934 2.084822 12 C 2.429451 3.599286 3.369591 10.038924 3.468086 13 C 3.296253 4.405666 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720847 15 C 5.732352 6.921329 3.169735 10.357150 6.773212 16 C 4.700306 6.420539 1.303961 8.888599 5.971330 17 C 6.012184 8.027281 2.305312 7.756420 7.328325 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230971 10.370661 6.482978 1.162281 9.083441 20 C 5.612498 7.850212 2.461056 5.390269 6.832288 21 C 6.527336 8.781635 3.730565 4.829838 7.703892 22 C 7.251736 9.502153 4.874922 3.508114 8.319208 23 C 7.175278 9.381414 5.086049 2.591316 8.147597 24 C 6.350462 8.512131 4.248104 3.509707 7.323559 25 C 5.516687 7.707572 2.867414 4.831875 6.624747 26 C 4.029917 4.367324 4.424534 11.343391 4.657603 27 C 4.405123 4.470042 5.182395 11.512822 4.780405 28 C 5.492106 5.049196 6.531706 12.827143 5.631182 29 C 6.183713 5.512579 7.205238 13.915925 6.307458 30 C 5.923191 5.425264 6.685441 13.785938 6.214375 31 C 4.914951 4.873028 5.359981 12.565630 5.439400 32 H 2.099875 2.149909 6.339073 9.630575 1.081780 33 H 3.230546 2.148194 6.152333 12.270763 3.145011 34 H 3.233825 5.008835 1.918665 8.161370 4.367766 35 H 5.082275 6.128906 3.320838 10.942391 6.139609 36 H 6.880999 8.917281 3.349076 7.712243 8.181612 37 H 6.897203 9.108629 4.071670 5.633649 8.099653 38 H 8.084191 10.316617 5.833857 3.489412 9.120623 39 H 6.609841 8.654914 4.888184 3.492787 7.460680 40 H 5.103459 7.185803 2.519621 5.646647 6.187461 41 H 4.193214 4.530805 4.925961 10.705744 4.579145 42 H 7.131763 6.238981 8.278720 14.917996 7.133580 43 H 6.719501 6.099586 7.445999 14.697897 6.984768 44 H 3.257112 3.959037 4.083498 10.970534 4.115810 45 H 2.513530 4.184655 2.758889 9.213848 3.743954 46 H 5.629802 6.947295 2.986556 9.629683 6.653500 47 H 6.630699 7.912297 3.468104 10.536600 7.734314 48 H 6.079520 6.931704 4.176627 11.319182 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542523 1.564051 0.000000 15 C 5.880314 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204865 4.782273 4.812769 3.912265 4.670023 18 C 6.663253 4.379518 4.266004 3.667916 4.343602 19 C 10.363283 8.961951 8.923803 8.915196 9.256444 20 C 7.376895 5.359682 5.278817 4.930376 5.474305 21 C 8.370745 6.405245 6.525346 6.142856 6.763744 22 C 9.248905 7.484395 7.591489 7.340468 7.878833 23 C 9.245328 7.672717 7.624177 7.538423 7.927537 24 C 8.354842 6.826151 6.591795 6.594007 6.867158 25 C 7.378043 5.627184 5.336120 5.232288 5.557650 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712754 3.581060 2.532266 3.619929 3.662257 28 C 4.377259 4.721316 3.806760 4.767247 4.655937 29 C 4.688088 5.080355 4.350369 5.121802 5.095513 30 C 4.360859 4.392169 3.848246 4.420254 4.636860 31 C 3.670337 3.108357 2.562047 3.123346 3.615402 32 H 3.129562 4.454551 5.212143 6.624356 7.623712 33 H 1.081186 2.857923 3.577785 4.862016 5.900518 34 H 4.372481 2.655411 1.921994 2.478137 3.071393 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872069 4.948581 5.669577 37 H 8.617751 6.560523 6.818326 6.309487 7.041293 38 H 10.089377 8.347552 8.554466 8.272140 8.857637 39 H 8.600580 7.281821 6.932475 7.069980 7.209781 40 H 6.823142 5.136227 4.616768 4.606907 4.785989 41 H 3.998273 3.821015 2.723477 3.860207 3.814027 42 H 5.520427 6.128240 5.434207 6.172837 6.060029 43 H 5.011319 5.073066 4.697480 5.095204 5.350197 44 H 2.725017 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751542 10.288328 6.759539 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858109 8.746122 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850623 6.606919 11.485195 7.761883 32 H 6.755058 7.924996 7.037809 8.875324 7.129680 33 H 5.723046 7.621167 7.213010 11.279478 8.074448 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728261 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270823 9.758844 6.901166 42 H 7.638100 10.050519 9.624705 13.925191 10.613752 43 H 6.513480 8.772834 8.661211 13.620065 9.866844 44 H 3.380945 5.136992 5.004854 9.877484 6.125030 45 H 2.551098 3.918057 3.530351 8.123079 4.475494 46 H 2.764023 4.794090 4.184387 8.566095 5.079598 47 H 2.689796 4.480946 4.392633 9.427241 5.577712 48 H 3.434259 5.704081 5.399929 10.234577 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074310 9.028010 7.919009 6.708071 27 C 8.699077 9.606971 9.361175 8.138782 7.053638 28 C 10.081881 10.990152 10.720335 9.476306 8.415465 29 C 10.842413 11.850343 11.706966 10.517734 9.375583 30 C 10.324195 11.431949 11.451329 10.356726 9.125751 31 C 8.970244 10.101698 10.182174 9.139722 7.877103 32 H 7.909170 8.356783 8.081540 7.312732 6.805658 33 H 9.096076 10.058679 10.111660 9.203612 8.147041 34 H 5.108801 6.001966 5.846328 4.728031 3.535699 35 H 6.800748 8.070122 8.398168 7.541140 6.166370 36 H 2.928611 4.249015 5.271977 5.285938 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251539 9.044784 8.667691 7.393282 6.409446 42 H 11.919866 12.916826 12.744685 11.534954 10.414681 43 H 11.054083 12.214049 12.316565 11.267971 10.004385 44 H 7.091778 8.249184 8.559226 7.780409 6.544203 45 H 5.418982 6.519025 6.815091 6.093755 4.902941 46 H 6.434926 7.421299 7.300131 6.144279 4.914796 47 H 6.773285 7.928650 8.083769 7.120473 5.809602 48 H 7.826722 8.928720 8.928244 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615755 6.440147 7.206158 7.217675 33 H 3.136266 3.644278 4.052976 4.054659 3.593205 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207848 37 H 8.336911 9.143975 10.513560 11.160282 10.517658 38 H 10.053602 10.631726 12.017033 12.847770 12.383287 39 H 8.141669 8.176615 9.460146 10.594220 10.575110 40 H 5.886776 6.115935 7.455476 8.464816 8.307002 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637171 5.958862 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999036 4.948875 0.000000 35 H 2.827372 7.117697 4.776945 3.481402 0.000000 36 H 7.848138 8.728330 8.546224 5.224233 5.204019 37 H 9.140583 8.371188 9.278406 5.638628 6.814376 38 H 11.037124 9.115534 10.903101 7.026479 8.939479 39 H 9.435243 7.361165 9.473805 5.014760 8.079270 40 H 7.117521 6.436856 7.552840 2.747197 5.623710 41 H 3.368710 5.271359 4.201150 3.168955 4.519355 42 H 3.389585 7.988525 4.821679 6.929529 6.058657 43 H 2.135534 8.008339 4.105455 6.553392 4.570349 44 H 2.801732 5.152644 2.686787 3.638924 2.562764 45 H 4.102390 4.592398 3.791105 2.551827 3.022910 46 H 4.247163 7.396652 6.232323 2.647493 3.061983 47 H 4.426494 8.581573 6.823094 3.881607 2.514063 48 H 3.065147 7.872432 5.721162 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306545 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761956 4.299080 4.957620 2.473511 0.000000 41 H 8.206865 8.807366 10.091275 7.329121 5.426662 42 H 11.086756 12.243480 13.919511 11.570078 9.483817 43 H 9.718839 11.164183 13.134069 11.538729 9.227534 44 H 6.028013 7.105953 9.058820 8.293854 6.098464 45 H 4.823546 5.523802 7.339842 6.663865 4.587470 46 H 5.805568 6.870563 8.446506 6.371690 4.036155 47 H 5.371646 6.958655 8.857615 7.540014 5.153679 48 H 6.700747 8.106605 9.918250 8.081833 5.696877 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978336 4.523607 0.000000 45 H 4.562915 7.192734 6.079796 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892258 6.873381 5.985401 4.909550 4.820880 48 H 3.550006 5.132241 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897222779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000223 -0.000000074 2 9 0.000000081 0.000000602 0.000000234 3 9 0.000000212 0.000000997 0.000000275 4 8 0.000000056 0.000000265 -0.000000376 5 7 -0.000000102 -0.000000146 0.000000542 6 7 0.000000052 0.000000006 0.000000696 7 7 0.000000110 0.000000101 0.000000893 8 7 0.000000004 -0.000000119 -0.000000419 9 7 -0.000000432 -0.000001246 -0.000000670 10 6 0.000000101 -0.000000188 0.000000519 11 6 0.000000216 0.000000306 0.000000840 12 6 0.000000308 0.000000109 0.000000269 13 6 0.000000133 0.000000396 0.000000208 14 6 0.000000053 0.000000056 -0.000000143 15 6 -0.000000001 0.000000410 -0.000000269 16 6 -0.000000123 -0.000000095 -0.000000189 17 6 -0.000000219 -0.000000291 -0.000000472 18 6 -0.000000232 -0.000000462 -0.000000144 19 6 -0.000000412 -0.000001131 -0.000000679 20 6 -0.000000198 -0.000000563 -0.000000409 21 6 -0.000000259 -0.000000836 -0.000000442 22 6 -0.000000176 -0.000001060 -0.000000557 23 6 -0.000000329 -0.000000934 -0.000000414 24 6 -0.000000321 -0.000000679 -0.000000469 25 6 -0.000000102 -0.000000575 -0.000000414 26 6 0.000000326 0.000000437 0.000000212 27 6 0.000000174 0.000000579 0.000000223 28 6 0.000000232 0.000000872 0.000000177 29 6 0.000000349 0.000000993 0.000000410 30 6 0.000000249 0.000000874 0.000000436 31 6 0.000000115 0.000000711 0.000000123 32 1 0.000000032 -0.000000213 0.000000768 33 1 0.000000162 0.000000381 0.000000767 34 1 -0.000000026 -0.000000117 0.000000173 35 1 0.000000095 0.000000317 0.000000003 36 1 -0.000000167 -0.000000590 -0.000000393 37 1 -0.000000269 -0.000000870 -0.000000376 38 1 -0.000000360 -0.000001196 -0.000000514 39 1 -0.000000236 -0.000000657 -0.000000515 40 1 -0.000000134 -0.000000345 -0.000000445 41 1 0.000000144 0.000000515 0.000000160 42 1 0.000000356 0.000001177 0.000000448 43 1 0.000000295 0.000000985 0.000000459 44 1 0.000000117 0.000000128 0.000000435 45 1 -0.000000029 -0.000000059 0.000000315 46 1 0.000000063 0.000000378 -0.000000409 47 1 0.000000045 0.000000388 -0.000000505 48 1 0.000000117 0.000000616 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001246 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000065 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= 1.73D-11 DEPred=-1.18D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.49182859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 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0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.857594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974932 6.691587 2 9 0 -2.003627 10.810989 2.800685 3 9 0 2.378692 9.373289 -0.043533 4 8 0 1.081966 8.428586 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112955 10.926786 5.956971 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762721 4.214045 11.975183 10 6 0 3.041599 11.794649 5.598156 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111032 10.433429 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351455 8.339802 4.376191 15 6 0 -1.360908 7.115040 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979420 4.694996 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364940 10.059889 22 6 0 0.815824 5.791420 10.910031 23 6 0 2.015230 5.285476 10.389866 24 6 0 2.268813 5.362935 9.014385 25 6 0 1.328921 5.935791 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972502 28 6 0 1.292594 9.728448 0.660368 29 6 0 0.325422 10.512475 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993762 11.848188 6.108808 33 1 0 0.841421 12.589001 3.495940 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211842 8.971958 4.139195 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028027 6.773308 10.479554 38 1 0 0.624578 5.739842 11.976436 39 1 0 3.197517 4.971896 8.612779 40 1 0 1.520092 5.989975 7.106786 41 1 0 1.956578 8.684922 2.416852 42 1 0 0.447564 10.832058 -0.976953 43 1 0 -1.582523 11.482808 0.372536 44 1 0 -0.939804 11.085917 4.832634 45 1 0 -0.256298 10.108683 6.144615 46 1 0 -0.477085 6.499360 3.636590 47 1 0 -2.252744 6.509393 3.634593 48 1 0 -1.361430 7.422664 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790530 0.000000 5 N 5.437629 3.888983 5.596777 2.839472 0.000000 6 N 5.918187 5.188622 6.204032 3.084471 1.348401 7 N 7.623482 5.338844 5.635639 4.481772 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368708 9 N 9.343694 12.686286 13.152296 9.015054 10.156660 10 C 7.200607 5.852156 6.175037 4.054931 2.080287 11 C 6.592676 4.030838 5.232571 3.793919 1.345090 12 C 4.083422 3.011658 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875036 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222688 7.158880 2.932896 4.257998 17 C 1.713459 6.328854 9.522844 4.978924 5.913614 18 C 2.540977 6.344316 8.776013 4.075626 5.330348 19 C 8.184337 11.569830 12.251684 7.980682 9.156934 20 C 3.980199 7.628679 9.475716 4.753254 6.040091 21 C 4.696307 8.719650 10.832598 6.077249 7.038120 22 C 6.070202 9.945193 11.629828 6.963825 7.947073 23 C 6.760149 10.211669 11.211518 6.766883 7.989230 24 C 6.292575 9.302962 9.906608 5.608476 7.124733 25 C 4.977726 7.983201 8.967952 4.470125 6.101122 26 C 5.258973 2.373201 3.623438 2.355921 3.014536 27 C 6.417999 3.622422 2.346361 2.645975 3.656087 28 C 7.587223 4.076509 1.342097 4.031133 4.674179 29 C 7.832241 3.615248 2.350053 4.943553 5.149043 30 C 6.917970 2.342494 3.607040 4.794256 4.712976 31 C 5.597735 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927348 6.825312 4.780874 3.122297 33 H 6.780877 3.426223 5.023134 4.279767 2.135418 34 H 4.107566 4.777169 5.736212 0.976541 3.221733 35 H 2.841473 2.284075 6.223285 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042802 6.837487 37 H 4.420317 8.730389 11.362262 6.580460 7.292224 38 H 6.767612 10.808256 12.679057 7.986222 8.798247 39 H 7.118222 9.743067 9.745485 5.795163 7.449789 40 H 4.921007 7.362151 7.956825 3.617945 5.598910 41 H 6.556372 4.511176 2.589502 2.246674 3.767637 42 H 8.866002 4.503258 2.593942 5.987683 6.118055 43 H 7.358199 2.554325 4.507150 5.763672 5.444108 44 H 4.150885 2.310005 6.141866 3.358601 2.072824 45 H 3.490241 3.837742 6.765882 2.723383 2.041690 46 H 4.206339 4.649647 5.473411 2.616815 5.170675 47 H 3.463870 4.388758 6.571203 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165233 11.245984 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932374 0.000000 11 C 2.201813 1.320710 5.656393 11.324926 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296249 4.405667 2.967810 10.007292 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027275 2.305312 7.756420 7.328323 18 C 5.224956 7.352868 1.377458 6.859067 6.529218 19 C 8.230961 10.370656 6.482976 1.162281 9.083436 20 C 5.612494 7.850208 2.461055 5.390268 6.832285 21 C 6.527313 8.781610 3.730562 4.829838 7.703869 22 C 7.251713 9.502129 4.874919 3.508114 8.319186 23 C 7.175270 9.381410 5.086048 2.591316 8.147592 24 C 6.350474 8.512149 4.248104 3.509706 7.323576 25 C 5.516702 7.707593 2.867415 4.831874 6.624766 26 C 4.029907 4.367321 4.424533 11.343382 4.657593 27 C 4.405104 4.470036 5.182392 11.512809 4.780385 28 C 5.492086 5.049187 6.531704 12.827128 5.631159 29 C 6.183697 5.512568 7.205236 13.915912 6.307439 30 C 5.923182 5.425257 6.685440 13.785930 6.214363 31 C 4.914946 4.873025 5.359981 12.565623 5.439392 32 H 2.099875 2.149909 6.339077 9.630569 1.081780 33 H 3.230547 2.148194 6.152334 12.270756 3.145010 34 H 3.233823 5.008842 1.918664 8.161361 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880997 8.917273 3.349076 7.712242 8.181610 37 H 6.897167 9.108587 4.071665 5.633649 8.099615 38 H 8.084158 10.316581 5.833854 3.489413 9.120588 39 H 6.609865 8.654949 4.888185 3.492786 7.460712 40 H 5.103495 7.185845 2.519625 5.646646 6.187502 41 H 4.193191 4.530800 4.925956 10.705727 4.579123 42 H 7.131746 6.238969 8.278718 14.917982 7.133558 43 H 6.719496 6.099578 7.446000 14.697890 6.984758 44 H 3.257114 3.959034 4.083493 10.970523 4.115810 45 H 2.513536 4.184656 2.758888 9.213837 3.743958 46 H 5.629794 6.947294 2.986555 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536598 7.734312 48 H 6.079514 6.931705 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363277 8.961940 8.923796 8.915193 9.256441 20 C 7.376889 5.359673 5.278811 4.930374 5.474305 21 C 8.370718 6.405222 6.525332 6.142852 6.763747 22 C 9.248880 7.484374 7.591476 7.340464 7.878835 23 C 9.245321 7.672707 7.624170 7.538420 7.927536 24 C 8.354856 6.826153 6.591796 6.594006 6.867152 25 C 7.378059 5.627190 5.336123 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581057 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095516 30 C 4.360860 4.392172 3.848247 4.420256 4.636861 31 C 3.670339 3.108361 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740310 5.872066 4.948582 5.669583 37 H 8.617709 6.560489 6.818306 6.309481 7.041299 38 H 10.089341 8.347523 8.554449 8.272135 8.857642 39 H 8.600609 7.281833 6.932481 7.069981 7.209773 40 H 6.823180 5.136248 4.616781 4.606909 4.785979 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095207 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301220 1.091477 2.176544 2.730501 4.173623 46 H 6.058076 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759534 27 C 4.869350 7.232394 6.549336 10.522914 7.366377 28 C 6.123721 8.524806 7.901935 11.858095 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850623 6.606919 11.485189 7.761881 32 H 6.755062 7.924997 7.037811 8.875319 7.129680 33 H 5.723046 7.621154 7.213003 11.279472 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938795 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129843 6.270817 9.758829 6.901156 42 H 7.638102 10.050520 9.624704 13.925178 10.613746 43 H 6.513483 8.772837 8.661212 13.620059 9.866842 44 H 3.380942 5.136981 5.004845 9.877473 6.125020 45 H 2.551099 3.918048 3.530343 8.123068 4.475485 46 H 2.764025 4.794096 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028003 7.919009 6.708073 27 C 8.699062 9.606955 9.361164 8.138778 7.053638 28 C 10.081866 10.990136 10.720324 9.476302 8.415464 29 C 10.842401 11.850329 11.706957 10.517732 9.375582 30 C 10.324185 11.431938 11.451322 10.356726 9.125753 31 C 8.970234 10.101688 10.182169 9.139723 7.877107 32 H 7.909149 8.356762 8.081537 7.312751 6.805680 33 H 9.096049 10.058654 10.111654 9.203625 8.147057 34 H 5.108788 6.001954 5.846321 4.728031 3.535702 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251521 9.044765 8.667678 7.393276 6.409443 42 H 11.919854 12.916812 12.744675 11.534950 10.414680 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091755 8.249162 8.559216 7.780410 6.544207 45 H 5.418957 6.519002 6.815081 6.093758 4.902948 46 H 6.434931 7.421303 7.300130 6.144273 4.914790 47 H 6.773294 7.928657 8.083768 7.120464 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615730 6.440117 7.206133 7.217658 33 H 3.136280 3.644299 4.052998 4.054676 3.593217 34 H 3.193805 3.608972 4.993718 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051515 4.098468 36 H 7.294990 8.308511 9.595730 10.023720 9.207850 37 H 8.336893 9.143954 10.513541 11.160265 10.517643 38 H 10.053585 10.631706 12.017013 12.847753 12.383272 39 H 8.141674 8.176617 9.460146 10.594221 10.575114 40 H 5.886787 6.115943 7.455483 8.464823 8.307011 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652120 4.734624 5.440581 5.223456 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948888 0.000000 35 H 2.827374 7.117696 4.776944 3.481403 0.000000 36 H 7.848139 8.728331 8.546209 5.224231 5.204020 37 H 9.140568 8.371152 9.278362 5.638611 6.814370 38 H 11.037110 9.115500 10.903064 7.026463 8.939474 39 H 9.435249 7.361200 9.473834 5.014766 8.079272 40 H 7.117532 6.436898 7.552877 2.747213 5.623713 41 H 3.368710 5.271329 4.201171 3.168950 4.519357 42 H 3.389584 7.988496 4.821695 6.929527 6.058662 43 H 2.135534 8.008326 4.105462 6.553393 4.570353 44 H 2.801739 5.152646 2.686778 3.638924 2.562764 45 H 4.102395 4.592404 3.791101 2.551828 3.022914 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426496 8.581569 6.823102 3.881605 2.514066 48 H 3.065146 7.872424 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807344 10.091252 7.329121 5.426669 42 H 11.086758 12.243463 13.919492 11.570078 9.483823 43 H 9.718843 11.164169 13.134056 11.538734 9.227543 44 H 6.028002 7.105919 9.058791 8.293864 6.098481 45 H 4.823536 5.523766 7.339812 6.663877 4.587492 46 H 5.805576 6.870571 8.446512 6.371680 4.036142 47 H 5.371655 6.958669 8.857626 7.539999 5.153660 48 H 6.700752 8.106609 9.918253 8.081827 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523614 0.000000 45 H 4.562909 7.192735 6.079802 1.772981 0.000000 46 H 3.491011 6.396251 6.058944 4.762472 4.400700 47 H 4.892261 6.873387 5.985405 4.909551 4.820882 48 H 3.550013 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901010953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2670 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2412 2235. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000060 -0.000000441 2 9 0.000000322 0.000000477 0.000000359 3 9 0.000000356 0.000000931 0.000000191 4 8 -0.000000019 0.000000034 0.000000447 5 7 0.000000281 0.000000177 0.000000619 6 7 0.000000014 -0.000000195 0.000000294 7 7 0.000000253 0.000000169 0.000000819 8 7 -0.000000303 -0.000000143 -0.000000168 9 7 -0.000000359 -0.000001326 -0.000000609 10 6 -0.000000011 -0.000000096 0.000000961 11 6 -0.000000021 0.000000049 0.000000613 12 6 -0.000000117 0.000000047 0.000000399 13 6 0.000000031 0.000000120 -0.000000016 14 6 0.000000001 0.000000413 -0.000000032 15 6 0.000000108 0.000000424 -0.000000398 16 6 0.000000246 -0.000000016 -0.000000153 17 6 -0.000000136 -0.000000520 -0.000000200 18 6 0.000000068 -0.000000355 -0.000000577 19 6 -0.000000401 -0.000001080 -0.000000601 20 6 -0.000000197 -0.000000621 -0.000000339 21 6 -0.000000261 -0.000000845 -0.000000393 22 6 -0.000000360 -0.000001016 -0.000000437 23 6 -0.000000237 -0.000000989 -0.000000574 24 6 -0.000000175 -0.000000722 -0.000000463 25 6 -0.000000225 -0.000000493 -0.000000462 26 6 0.000000019 0.000000593 0.000000102 27 6 0.000000117 0.000000674 0.000000197 28 6 0.000000274 0.000000817 0.000000410 29 6 0.000000239 0.000001025 0.000000269 30 6 0.000000225 0.000000910 0.000000398 31 6 0.000000264 0.000000569 0.000000534 32 1 0.000000074 -0.000000192 0.000000784 33 1 0.000000205 0.000000343 0.000000757 34 1 0.000000034 0.000000160 -0.000000351 35 1 0.000000069 0.000000291 -0.000000070 36 1 -0.000000235 -0.000000571 -0.000000364 37 1 -0.000000277 -0.000000914 -0.000000395 38 1 -0.000000368 -0.000001225 -0.000000500 39 1 -0.000000237 -0.000000633 -0.000000531 40 1 -0.000000146 -0.000000313 -0.000000376 41 1 0.000000125 0.000000546 0.000000033 42 1 0.000000342 0.000001200 0.000000388 43 1 0.000000300 0.000000995 0.000000449 44 1 0.000000078 0.000000159 0.000000392 45 1 0.000000033 -0.000000129 0.000000203 46 1 -0.000000007 0.000000345 -0.000000417 47 1 0.000000028 0.000000407 -0.000000479 48 1 0.000000105 0.000000581 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000069 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.18D-11 DEPred=-9.86D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.25170288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57045 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 0.00000 0.00000 -0.00001 -0.00001 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65787 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 0.00000 0.00000 -0.00000 -0.00000 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 0.00000 0.00000 -0.00000 -0.00000 3.04758 D34 -1.11839 0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99498 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05005 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03367 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36196 D64 -0.80657 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77276 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34190 -0.00000 0.00000 0.00000 0.00000 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87531 0.00000 0.00000 0.00002 0.00002 2.87533 D74 -0.26788 0.00000 0.00000 0.00002 0.00002 -0.26785 D75 -0.28251 0.00000 0.00000 0.00002 0.00002 -0.28249 D76 2.85749 0.00000 0.00000 0.00002 0.00002 2.85751 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.184263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691586 2 9 0 -2.003624 10.810995 2.800692 3 9 0 2.378674 9.373277 -0.043548 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113431 11.198614 5.093698 6 7 0 2.112952 10.926794 5.956979 7 7 0 2.706343 12.604617 4.562061 8 7 0 -0.487935 7.381318 6.489935 9 7 0 3.762716 4.214042 11.975191 10 6 0 3.041602 11.794650 5.598165 11 6 0 1.484735 12.195778 4.270859 12 6 0 -0.111027 10.433434 5.112738 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351453 8.339808 4.376193 15 6 0 -1.360910 7.115044 3.454439 16 6 0 -1.473500 7.892419 5.806012 17 6 0 -2.183346 7.278045 8.048580 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694994 11.263836 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114488 6.364911 10.059888 22 6 0 0.815808 5.791390 10.910031 23 6 0 2.015229 5.285474 10.389871 24 6 0 2.268827 5.362963 9.014394 25 6 0 1.328936 5.935820 8.172665 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295838 1.972493 28 6 0 1.292581 9.728441 0.660358 29 6 0 0.325408 10.512470 0.051782 30 6 0 -0.793242 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993761 11.848193 6.108828 33 1 0 0.841450 12.588982 3.495914 34 1 0 0.910509 7.991739 5.326742 35 1 0 -2.211840 8.971964 4.139198 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028054 6.773255 10.479550 38 1 0 0.624550 5.739789 11.976432 39 1 0 3.197542 4.971946 8.612793 40 1 0 1.520118 5.990026 7.106798 41 1 0 1.956572 8.684916 2.416839 42 1 0 0.447545 10.832050 -0.976960 43 1 0 -1.582532 11.482810 0.372540 44 1 0 -0.939798 11.085925 4.832628 45 1 0 -0.256295 10.108691 6.144611 46 1 0 -0.477089 6.499360 3.636594 47 1 0 -2.252749 6.509401 3.634599 48 1 0 -1.361432 7.422667 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790535 0.000000 5 N 5.437634 3.888978 5.596784 2.839467 0.000000 6 N 5.918185 5.188618 6.204059 3.084476 1.348401 7 N 7.623487 5.338847 5.635650 4.481763 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368707 9 N 9.343695 12.686288 13.152314 9.015062 10.156668 10 C 7.200607 5.852157 6.175067 4.054932 2.080286 11 C 6.592685 4.030838 5.232566 3.793906 1.345090 12 C 4.083428 3.011649 5.823216 2.419771 1.444008 13 C 4.031020 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002382 5.875034 2.436860 3.842296 15 C 3.713121 3.807955 5.596430 2.953837 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522845 4.978927 5.913622 18 C 2.540977 6.344314 8.776017 4.075629 5.330352 19 C 8.184338 11.569830 12.251701 7.980690 9.156942 20 C 3.980199 7.628678 9.475724 4.753259 6.040097 21 C 4.696306 8.719657 10.832615 6.077263 7.038147 22 C 6.070202 9.945200 11.629848 6.963839 7.947098 23 C 6.760150 10.211669 11.211533 6.766889 7.989237 24 C 6.292577 9.302955 9.906614 5.608473 7.124719 25 C 4.977728 7.983193 8.967955 4.470120 6.101105 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645979 3.656092 28 C 7.587220 4.076508 1.342097 4.031137 4.674185 29 C 7.832237 3.615248 2.350053 4.943557 5.149048 30 C 6.917966 2.342494 3.607040 4.794258 4.712978 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927349 6.825353 4.780878 3.122297 33 H 6.780891 3.426225 5.023108 4.279749 2.135418 34 H 4.107566 4.777164 5.736216 0.976541 3.221728 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238959 10.602546 6.042805 6.837497 37 H 4.420316 8.730403 11.362284 6.580480 7.292267 38 H 6.767611 10.808266 12.679082 7.986240 8.798284 39 H 7.118224 9.743055 9.745486 5.795154 7.449761 40 H 4.921010 7.362136 7.956818 3.617926 5.598871 41 H 6.556372 4.511176 2.589501 2.246681 3.767644 42 H 8.865997 4.503258 2.593943 5.987686 6.118061 43 H 7.358193 2.554326 4.507151 5.763673 5.444109 44 H 4.150895 2.309994 6.141865 3.358601 2.072825 45 H 3.490247 3.837731 6.765885 2.723382 2.041690 46 H 4.206331 4.649649 5.473411 2.616821 5.170676 47 H 3.463859 4.388756 6.571197 3.937273 5.953894 48 H 4.608617 3.471175 4.877804 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165240 11.245985 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932376 0.000000 11 C 2.201813 1.320710 5.656390 11.324930 2.084822 12 C 2.429451 3.599286 3.369591 10.038923 3.468086 13 C 3.296253 4.405665 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720846 15 C 5.732352 6.921328 3.169735 10.357151 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012183 8.027281 2.305312 7.756420 7.328325 18 C 5.224955 7.352868 1.377458 6.859068 6.529216 19 C 8.230967 10.370656 6.482978 1.162281 9.083437 20 C 5.612496 7.850209 2.461056 5.390269 6.832285 21 C 6.527337 8.781636 3.730565 4.829838 7.703892 22 C 7.251736 9.502153 4.874922 3.508114 8.319207 23 C 7.175274 9.381410 5.086049 2.591316 8.147592 24 C 6.350457 8.512124 4.248104 3.509707 7.323552 25 C 5.516681 7.707566 2.867414 4.831875 6.624739 26 C 4.029918 4.367325 4.424534 11.343391 4.657605 27 C 4.405124 4.470042 5.182395 11.512823 4.780406 28 C 5.492108 5.049197 6.531706 12.827143 5.631184 29 C 6.183715 5.512581 7.205238 13.915925 6.307461 30 C 5.923193 5.425267 6.685441 13.785938 6.214378 31 C 4.914952 4.873030 5.359981 12.565630 5.439401 32 H 2.099875 2.149909 6.339070 9.630569 1.081780 33 H 3.230546 2.148194 6.152332 12.270760 3.145011 34 H 3.233824 5.008832 1.918665 8.161370 4.367764 35 H 5.082274 6.128907 3.320838 10.942391 6.139609 36 H 6.880999 8.917282 3.349076 7.712243 8.181612 37 H 6.897206 9.108632 4.071670 5.633648 8.099656 38 H 8.084192 10.316619 5.833857 3.489412 9.120624 39 H 6.609833 8.654904 4.888184 3.492787 7.460669 40 H 5.103451 7.185793 2.519621 5.646646 6.187451 41 H 4.193216 4.530804 4.925961 10.705744 4.579146 42 H 7.131765 6.238984 8.278720 14.917996 7.133583 43 H 6.719503 6.099589 7.445999 14.697897 6.984771 44 H 3.257111 3.959037 4.083498 10.970534 4.115810 45 H 2.513529 4.184655 2.758889 9.213848 3.743953 46 H 5.629802 6.947294 2.986557 9.629685 6.653499 47 H 6.630698 7.912297 3.468105 10.536601 7.734314 48 H 6.079520 6.931704 4.176628 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542523 1.564051 0.000000 15 C 5.880314 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204866 4.782275 4.812770 3.912264 4.670022 18 C 6.663252 4.379518 4.266004 3.667916 4.343602 19 C 10.363280 8.961950 8.923803 8.915196 9.256445 20 C 7.376893 5.359682 5.278817 4.930376 5.474306 21 C 8.370746 6.405247 6.525347 6.142857 6.763744 22 C 9.248906 7.484397 7.591491 7.340469 7.878833 23 C 9.245325 7.672717 7.624177 7.538423 7.927538 24 C 8.354837 6.826149 6.591794 6.594008 6.867160 25 C 7.378038 5.627182 5.336119 5.232288 5.557652 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581060 2.532266 3.619929 3.662257 28 C 4.377258 4.721316 3.806760 4.767247 4.655937 29 C 4.688088 5.080355 4.350369 5.121802 5.095513 30 C 4.360860 4.392168 3.848246 4.420254 4.636860 31 C 3.670338 3.108357 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212143 6.624356 7.623711 33 H 1.081186 2.857923 3.577784 4.862016 5.900518 34 H 4.372479 2.655411 1.921994 2.478137 3.071393 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124353 5.740321 5.872070 4.948581 5.669577 37 H 8.617755 6.560527 6.818328 6.309488 7.041292 38 H 10.089379 8.347554 8.554468 8.272140 8.857637 39 H 8.600573 7.281817 6.932473 7.069980 7.209783 40 H 6.823134 5.136223 4.616765 4.606907 4.785992 41 H 3.998271 3.821015 2.723477 3.860207 3.814027 42 H 5.520428 6.128240 5.434207 6.172837 6.060029 43 H 5.011321 5.073066 4.697479 5.095204 5.350196 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751543 10.288328 6.759539 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858109 8.746122 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850623 6.606919 11.485195 7.761883 32 H 6.755057 7.924995 7.037806 8.875318 7.129677 33 H 5.723046 7.621169 7.213010 11.279476 8.074448 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270823 9.758845 6.901166 42 H 7.638100 10.050519 9.624705 13.925191 10.613752 43 H 6.513480 8.772835 8.661211 13.620065 9.866844 44 H 3.380946 5.136994 5.004855 9.877484 6.125031 45 H 2.551098 3.918058 3.530351 8.123079 4.475495 46 H 2.764023 4.794089 4.184388 8.566096 5.079599 47 H 2.689796 4.480945 4.392633 9.427242 5.577713 48 H 3.434259 5.704081 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033079 9.074311 9.028010 7.919008 6.708070 27 C 8.699078 9.606973 9.361175 8.138781 7.053637 28 C 10.081882 10.990153 10.720335 9.476306 8.415465 29 C 10.842414 11.850344 11.706967 10.517734 9.375582 30 C 10.324196 11.431950 11.451329 10.356725 9.125750 31 C 8.970245 10.101699 10.182174 9.139721 7.877102 32 H 7.909170 8.356781 8.081534 7.312724 6.805650 33 H 9.096078 10.058680 10.111658 9.203607 8.147037 34 H 5.108802 6.001968 5.846328 4.728030 3.535698 35 H 6.800749 8.070122 8.398168 7.541140 6.166370 36 H 2.928610 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251540 9.044785 8.667692 7.393281 6.409445 42 H 11.919868 12.916828 12.744685 11.534954 10.414680 43 H 11.054084 12.214050 12.316565 11.267970 10.004384 44 H 7.091781 8.249186 8.559227 7.780407 6.544202 45 H 5.418985 6.519027 6.815092 6.093753 4.902939 46 H 6.434926 7.421300 7.300132 6.144281 4.914798 47 H 6.773284 7.928650 8.083770 7.120475 5.809604 48 H 7.826722 8.928720 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615758 6.440151 7.206162 7.217678 33 H 3.136265 3.644276 4.052973 4.054658 3.593206 34 H 3.193805 3.608975 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098464 36 H 7.294992 8.308514 9.595731 10.023719 9.207848 37 H 8.336913 9.143977 10.513562 11.160284 10.517660 38 H 10.053604 10.631728 12.017035 12.847772 12.383289 39 H 8.141667 8.176614 9.460144 10.594219 10.575108 40 H 5.886774 6.115933 7.455474 8.464814 8.307000 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922815 4.978563 4.044923 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637171 5.958862 5.405154 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097823 4.160907 0.000000 34 H 4.431993 4.999034 4.948873 0.000000 35 H 2.827372 7.117697 4.776946 3.481402 0.000000 36 H 7.848138 8.728329 8.546227 5.224234 5.204019 37 H 9.140585 8.371190 9.278410 5.638630 6.814377 38 H 11.037125 9.115534 10.903104 7.026480 8.939479 39 H 9.435241 7.361153 9.473798 5.014758 8.079270 40 H 7.117519 6.436845 7.552833 2.747194 5.623710 41 H 3.368710 5.271360 4.201147 3.168956 4.519356 42 H 3.389585 7.988528 4.821678 6.929529 6.058657 43 H 2.135534 8.008342 4.105457 6.553392 4.570349 44 H 2.801732 5.152644 2.686788 3.638924 2.562765 45 H 4.102389 4.592398 3.791106 2.551827 3.022910 46 H 4.247163 7.396651 6.232322 2.647494 3.061983 47 H 4.426494 8.581573 6.823094 3.881607 2.514063 48 H 3.065146 7.872433 5.721161 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206865 8.807369 10.091277 7.329119 5.426660 42 H 11.086756 12.243481 13.919512 11.570077 9.483816 43 H 9.718840 11.164184 13.134071 11.538727 9.227532 44 H 6.028015 7.105958 9.058824 8.293851 6.098460 45 H 4.823548 5.523807 7.339845 6.663862 4.587466 46 H 5.805568 6.870562 8.446506 6.371693 4.036159 47 H 5.371644 6.958653 8.857614 7.540017 5.153682 48 H 6.700746 8.106605 9.918250 8.081835 5.696879 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978335 4.523606 0.000000 45 H 4.562915 7.192733 6.079795 1.772981 0.000000 46 H 3.491012 6.396251 6.058946 4.762475 4.400701 47 H 4.892258 6.873381 5.985401 4.909550 4.820879 48 H 3.550007 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897575265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1397 612. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000235 -0.000000056 2 9 0.000000020 0.000000624 0.000000265 3 9 0.000000180 0.000001004 0.000000303 4 8 0.000000068 0.000000274 -0.000000410 5 7 -0.000000095 -0.000000115 0.000000501 6 7 0.000000018 -0.000000030 0.000000710 7 7 0.000000053 0.000000098 0.000000862 8 7 0.000000054 -0.000000156 -0.000000359 9 7 -0.000000427 -0.000001249 -0.000000665 10 6 0.000000144 -0.000000161 0.000000519 11 6 0.000000235 0.000000300 0.000000862 12 6 0.000000312 0.000000117 0.000000264 13 6 0.000000134 0.000000396 0.000000235 14 6 0.000000069 0.000000049 -0.000000159 15 6 -0.000000004 0.000000412 -0.000000267 16 6 -0.000000179 -0.000000064 -0.000000227 17 6 -0.000000169 -0.000000301 -0.000000474 18 6 -0.000000294 -0.000000457 -0.000000098 19 6 -0.000000363 -0.000001162 -0.000000636 20 6 -0.000000211 -0.000000552 -0.000000460 21 6 -0.000000265 -0.000000831 -0.000000435 22 6 -0.000000206 -0.000001048 -0.000000543 23 6 -0.000000341 -0.000000928 -0.000000415 24 6 -0.000000325 -0.000000672 -0.000000511 25 6 -0.000000117 -0.000000569 -0.000000412 26 6 0.000000314 0.000000424 0.000000269 27 6 0.000000209 0.000000572 0.000000186 28 6 0.000000205 0.000000913 0.000000113 29 6 0.000000352 0.000000974 0.000000456 30 6 0.000000298 0.000000864 0.000000390 31 6 0.000000144 0.000000723 0.000000047 32 1 0.000000040 -0.000000214 0.000000772 33 1 0.000000179 0.000000370 0.000000789 34 1 -0.000000035 -0.000000128 0.000000193 35 1 0.000000082 0.000000322 0.000000005 36 1 -0.000000150 -0.000000582 -0.000000431 37 1 -0.000000269 -0.000000868 -0.000000374 38 1 -0.000000361 -0.000001193 -0.000000512 39 1 -0.000000224 -0.000000664 -0.000000521 40 1 -0.000000131 -0.000000347 -0.000000450 41 1 0.000000157 0.000000502 0.000000173 42 1 0.000000351 0.000001169 0.000000477 43 1 0.000000300 0.000000978 0.000000467 44 1 0.000000115 0.000000126 0.000000436 45 1 -0.000000038 -0.000000070 0.000000326 46 1 0.000000074 0.000000373 -0.000000405 47 1 0.000000041 0.000000388 -0.000000502 48 1 0.000000117 0.000000622 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000070 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.55D-11 DEPred=-1.18D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.34564548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 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0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.161101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974931 6.691587 2 9 0 -2.003627 10.810989 2.800685 3 9 0 2.378692 9.373289 -0.043533 4 8 0 1.081965 8.428586 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112955 10.926785 5.956971 7 7 0 2.706326 12.604626 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762722 4.214046 11.975183 10 6 0 3.041599 11.794647 5.598155 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111031 10.433429 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339803 4.376191 15 6 0 -1.360909 7.115041 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033493 7.768709 19 6 0 2.979420 4.694997 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114474 6.364939 10.059889 22 6 0 0.815823 5.791419 10.910031 23 6 0 2.015231 5.285476 10.389866 24 6 0 2.268813 5.362937 9.014385 25 6 0 1.328921 5.935793 8.172656 26 6 0 0.064170 9.648491 2.730735 27 6 0 1.180769 9.295842 1.972502 28 6 0 1.292594 9.728448 0.660368 29 6 0 0.325422 10.512475 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993763 11.848186 6.108808 33 1 0 0.841421 12.589001 3.495940 34 1 0 0.910505 7.991733 5.326743 35 1 0 -2.211843 8.971959 4.139195 36 1 0 -2.733398 7.070414 8.955204 37 1 0 -1.028028 6.773305 10.479554 38 1 0 0.624577 5.739840 11.976435 39 1 0 3.197519 4.971899 8.612780 40 1 0 1.520093 5.989978 7.106786 41 1 0 1.956578 8.684922 2.416852 42 1 0 0.447564 10.832057 -0.976953 43 1 0 -1.582523 11.482808 0.372536 44 1 0 -0.939804 11.085917 4.832634 45 1 0 -0.256298 10.108684 6.144615 46 1 0 -0.477085 6.499360 3.636589 47 1 0 -2.252745 6.509393 3.634593 48 1 0 -1.361431 7.422665 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790530 0.000000 5 N 5.437630 3.888983 5.596777 2.839472 0.000000 6 N 5.918188 5.188622 6.204032 3.084470 1.348401 7 N 7.623483 5.338844 5.635638 4.481771 2.190172 8 N 2.553851 5.260279 7.407543 2.764065 4.368708 9 N 9.343694 12.686286 13.152295 9.015054 10.156659 10 C 7.200608 5.852157 6.175036 4.054931 2.080286 11 C 6.592677 4.030838 5.232570 3.793919 1.345090 12 C 4.083424 3.011659 5.823213 2.419772 1.444008 13 C 4.031019 2.882934 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875036 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222689 7.158880 2.932896 4.257998 17 C 1.713459 6.328854 9.522844 4.978924 5.913615 18 C 2.540977 6.344316 8.776012 4.075626 5.330348 19 C 8.184337 11.569829 12.251683 7.980682 9.156933 20 C 3.980199 7.628679 9.475715 4.753254 6.040091 21 C 4.696307 8.719651 10.832598 6.077249 7.038121 22 C 6.070202 9.945194 11.629828 6.963825 7.947074 23 C 6.760149 10.211669 11.211518 6.766882 7.989229 24 C 6.292575 9.302962 9.906607 5.608475 7.124731 25 C 4.977726 7.983201 8.967951 4.470124 6.101120 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645975 3.656087 28 C 7.587224 4.076509 1.342097 4.031133 4.674179 29 C 7.832242 3.615248 2.350053 4.943553 5.149043 30 C 6.917971 2.342494 3.607040 4.794256 4.712977 31 C 5.597735 1.353304 4.065544 3.683143 3.682951 32 H 7.984186 6.927348 6.825311 4.780873 3.122297 33 H 6.780879 3.426224 5.023134 4.279767 2.135418 34 H 4.107567 4.777169 5.736212 0.976541 3.221733 35 H 2.841473 2.284075 6.223286 3.354712 4.114179 36 H 2.448495 7.238962 10.602544 6.042802 6.837488 37 H 4.420317 8.730390 11.362262 6.580460 7.292225 38 H 6.767612 10.808257 12.679057 7.986222 8.798248 39 H 7.118222 9.743066 9.745484 5.795162 7.449786 40 H 4.921007 7.362150 7.956823 3.617943 5.598907 41 H 6.556372 4.511176 2.589502 2.246674 3.767637 42 H 8.866003 4.503258 2.593942 5.987683 6.118055 43 H 7.358199 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310005 6.141866 3.358601 2.072824 45 H 3.490242 3.837742 6.765882 2.723383 2.041690 46 H 4.206339 4.649646 5.473411 2.616815 5.170675 47 H 3.463869 4.388758 6.571203 3.937270 5.953896 48 H 4.608622 3.471171 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165232 11.245983 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932372 0.000000 11 C 2.201813 1.320710 5.656393 11.324925 2.084822 12 C 2.429452 3.599285 3.369588 10.038912 3.468086 13 C 3.296248 4.405666 2.967809 10.007291 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012183 8.027276 2.305312 7.756419 7.328324 18 C 5.224956 7.352868 1.377458 6.859067 6.529218 19 C 8.230960 10.370654 6.482976 1.162281 9.083434 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527314 8.781611 3.730562 4.829838 7.703869 22 C 7.251713 9.502130 4.874919 3.508114 8.319186 23 C 7.175269 9.381409 5.086048 2.591316 8.147591 24 C 6.350471 8.512147 4.248104 3.509706 7.323573 25 C 5.516700 7.707590 2.867415 4.831874 6.624764 26 C 4.029907 4.367321 4.424532 11.343381 4.657593 27 C 4.405104 4.470035 5.182392 11.512808 4.780385 28 C 5.492086 5.049186 6.531703 12.827127 5.631158 29 C 6.183697 5.512568 7.205236 13.915911 6.307438 30 C 5.923182 5.425257 6.685440 13.785929 6.214363 31 C 4.914946 4.873025 5.359981 12.565623 5.439393 32 H 2.099875 2.149909 6.339076 9.630567 1.081780 33 H 3.230547 2.148194 6.152334 12.270755 3.145010 34 H 3.233822 5.008841 1.918663 8.161361 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880998 8.917274 3.349076 7.712242 8.181610 37 H 6.897168 9.108589 4.071665 5.633649 8.099617 38 H 8.084159 10.316582 5.833854 3.489413 9.120589 39 H 6.609861 8.654945 4.888185 3.492786 7.460708 40 H 5.103492 7.185842 2.519625 5.646646 6.187498 41 H 4.193190 4.530800 4.925955 10.705726 4.579122 42 H 7.131746 6.238969 8.278718 14.917982 7.133558 43 H 6.719496 6.099579 7.446000 14.697890 6.984758 44 H 3.257114 3.959034 4.083493 10.970522 4.115810 45 H 2.513536 4.184656 2.758887 9.213837 3.743958 46 H 5.629793 6.947294 2.986556 9.629682 6.653492 47 H 6.630696 7.912298 3.468102 10.536598 7.734312 48 H 6.079514 6.931704 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670027 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363275 8.961939 8.923795 8.915193 9.256442 20 C 7.376889 5.359673 5.278811 4.930374 5.474306 21 C 8.370719 6.405222 6.525332 6.142852 6.763747 22 C 9.248881 7.484374 7.591476 7.340464 7.878835 23 C 9.245320 7.672707 7.624170 7.538420 7.927536 24 C 8.354854 6.826152 6.591795 6.594006 6.867153 25 C 7.378058 5.627189 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581057 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655940 29 C 4.688089 5.080356 4.350369 5.121805 5.095516 30 C 4.360861 4.392172 3.848247 4.420257 4.636861 31 C 3.670340 3.108362 2.562048 3.123349 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617711 6.560491 6.818307 6.309481 7.041298 38 H 10.089341 8.347524 8.554449 8.272135 8.857641 39 H 8.600607 7.281831 6.932480 7.069980 7.209774 40 H 6.823177 5.136246 4.616779 4.606909 4.785980 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095207 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301220 1.091477 2.176544 2.730501 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759533 27 C 4.869350 7.232394 6.549335 10.522913 7.366377 28 C 6.123721 8.524806 7.901935 11.858095 8.746114 29 C 6.573579 8.983549 8.547984 12.907232 9.543140 30 C 5.868357 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850624 6.606919 11.485189 7.761881 32 H 6.755062 7.924998 7.037811 8.875317 7.129679 33 H 5.723046 7.621155 7.213003 11.279471 8.074441 34 H 2.433736 4.182066 3.166854 7.099146 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938795 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067401 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270817 9.758828 6.901156 42 H 7.638102 10.050520 9.624704 13.925178 10.613746 43 H 6.513483 8.772838 8.661212 13.620058 9.866842 44 H 3.380942 5.136982 5.004846 9.877472 6.125021 45 H 2.551099 3.918049 3.530344 8.123068 4.475485 46 H 2.764025 4.794096 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704085 5.399930 10.234575 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028003 7.919008 6.708072 27 C 8.699062 9.606955 9.361163 8.138777 7.053637 28 C 10.081866 10.990136 10.720323 9.476301 8.415463 29 C 10.842401 11.850329 11.706957 10.517731 9.375582 30 C 10.324185 11.431938 11.451322 10.356725 9.125753 31 C 8.970235 10.101689 10.182169 9.139723 7.877106 32 H 7.909150 8.356762 8.081535 7.312748 6.805677 33 H 9.096049 10.058654 10.111653 9.203624 8.147055 34 H 5.108788 6.001954 5.846320 4.728031 3.535701 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251521 9.044765 8.667677 7.393275 6.409442 42 H 11.919854 12.916812 12.744674 11.534950 10.414679 43 H 11.054075 12.214040 12.316560 11.267971 10.004387 44 H 7.091756 8.249163 8.559216 7.780409 6.544207 45 H 5.418958 6.519003 6.815081 6.093757 4.902947 46 H 6.434931 7.421304 7.300130 6.144274 4.914791 47 H 6.773293 7.928657 8.083768 7.120464 5.809593 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615730 6.440117 7.206132 7.217658 33 H 3.136281 3.644300 4.052998 4.054677 3.593217 34 H 3.193805 3.608971 4.993718 5.875510 5.632330 35 H 2.760741 4.038475 4.995557 5.051515 4.098469 36 H 7.294990 8.308511 9.595731 10.023721 9.207851 37 H 8.336893 9.143955 10.513542 11.160265 10.517643 38 H 10.053586 10.631706 12.017013 12.847753 12.383273 39 H 8.141673 8.176616 9.460145 10.594220 10.575113 40 H 5.886786 6.115942 7.455482 8.464822 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321228 3.652120 4.734624 5.440580 5.223455 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827375 7.117696 4.776944 3.481403 0.000000 36 H 7.848140 8.728332 8.546210 5.224231 5.204020 37 H 9.140569 8.371154 9.278363 5.638612 6.814370 38 H 11.037110 9.115501 10.903065 7.026463 8.939474 39 H 9.435248 7.361195 9.473832 5.014765 8.079271 40 H 7.117531 6.436894 7.552874 2.747212 5.623713 41 H 3.368710 5.271328 4.201171 3.168950 4.519357 42 H 3.389584 7.988495 4.821696 6.929527 6.058662 43 H 2.135534 8.008326 4.105463 6.553393 4.570354 44 H 2.801739 5.152646 2.686778 3.638924 2.562764 45 H 4.102395 4.592404 3.791101 2.551828 3.022914 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881605 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300539 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807344 10.091252 7.329119 5.426668 42 H 11.086759 12.243463 13.919493 11.570077 9.483822 43 H 9.718844 11.164170 13.134057 11.538733 9.227542 44 H 6.028003 7.105920 9.058792 8.293862 6.098479 45 H 4.823537 5.523767 7.339813 6.663876 4.587491 46 H 5.805575 6.870571 8.446512 6.371681 4.036144 47 H 5.371654 6.958669 8.857625 7.540000 5.153661 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978339 4.523615 0.000000 45 H 4.562909 7.192735 6.079802 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873387 5.985405 4.909551 4.820882 48 H 3.550013 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901198247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1634 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000087 -0.000000386 2 9 0.000000302 0.000000480 0.000000389 3 9 0.000000338 0.000000934 0.000000211 4 8 0.000000016 0.000000032 0.000000441 5 7 0.000000167 0.000000193 0.000000550 6 7 0.000000127 -0.000000264 0.000000412 7 7 0.000000173 0.000000055 0.000000887 8 7 -0.000000147 -0.000000204 -0.000000116 9 7 -0.000000400 -0.000001302 -0.000000646 10 6 -0.000000005 0.000000024 0.000000867 11 6 0.000000144 0.000000161 0.000000571 12 6 -0.000000165 0.000000002 0.000000383 13 6 0.000000042 0.000000090 0.000000016 14 6 0.000000038 0.000000426 -0.000000074 15 6 0.000000106 0.000000421 -0.000000405 16 6 0.000000097 0.000000045 -0.000000209 17 6 -0.000000108 -0.000000520 -0.000000250 18 6 -0.000000071 -0.000000350 -0.000000476 19 6 -0.000000160 -0.000001225 -0.000000384 20 6 -0.000000198 -0.000000614 -0.000000327 21 6 -0.000000266 -0.000000836 -0.000000440 22 6 -0.000000516 -0.000000946 -0.000000401 23 6 -0.000000327 -0.000000936 -0.000000654 24 6 -0.000000137 -0.000000718 -0.000000608 25 6 -0.000000271 -0.000000470 -0.000000463 26 6 -0.000000020 0.000000600 0.000000137 27 6 0.000000184 0.000000659 0.000000141 28 6 0.000000267 0.000000834 0.000000378 29 6 0.000000237 0.000001011 0.000000299 30 6 0.000000260 0.000000905 0.000000361 31 6 0.000000240 0.000000602 0.000000494 32 1 0.000000043 -0.000000209 0.000000785 33 1 0.000000185 0.000000329 0.000000757 34 1 0.000000012 0.000000162 -0.000000345 35 1 0.000000055 0.000000307 -0.000000073 36 1 -0.000000209 -0.000000557 -0.000000410 37 1 -0.000000256 -0.000000928 -0.000000397 38 1 -0.000000354 -0.000001239 -0.000000469 39 1 -0.000000202 -0.000000648 -0.000000526 40 1 -0.000000134 -0.000000315 -0.000000382 41 1 0.000000125 0.000000542 0.000000043 42 1 0.000000338 0.000001199 0.000000397 43 1 0.000000301 0.000000991 0.000000460 44 1 0.000000060 0.000000177 0.000000379 45 1 0.000000034 -0.000000149 0.000000237 46 1 0.000000005 0.000000339 -0.000000409 47 1 0.000000022 0.000000410 -0.000000472 48 1 0.000000105 0.000000589 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000073 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= -1.36D-12 DEPred=-1.16D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.18646223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -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 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.406988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003623 10.810996 2.800693 3 9 0 2.378673 9.373275 -0.043549 4 8 0 1.081969 8.428591 4.470358 5 7 0 1.113431 11.198615 5.093697 6 7 0 2.112953 10.926795 5.956979 7 7 0 2.706345 12.604616 4.562059 8 7 0 -0.487935 7.381319 6.489935 9 7 0 3.762716 4.214040 11.975190 10 6 0 3.041603 11.794651 5.598165 11 6 0 1.484736 12.195778 4.270857 12 6 0 -0.111027 10.433435 5.112738 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351452 8.339809 4.376194 15 6 0 -1.360911 7.115045 3.454440 16 6 0 -1.473500 7.892420 5.806013 17 6 0 -2.183347 7.278046 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694992 11.263836 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114490 6.364906 10.059888 22 6 0 0.815806 5.791385 10.910031 23 6 0 2.015229 5.285474 10.389871 24 6 0 2.268828 5.362966 9.014395 25 6 0 1.328937 5.935824 8.172665 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295837 1.972493 28 6 0 1.292580 9.728440 0.660358 29 6 0 0.325408 10.512469 0.051781 30 6 0 -0.793242 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993761 11.848194 6.108828 33 1 0 0.841452 12.588981 3.495911 34 1 0 0.910509 7.991740 5.326743 35 1 0 -2.211839 8.971966 4.139199 36 1 0 -2.733399 7.070411 8.955201 37 1 0 -1.028058 6.773247 10.479549 38 1 0 0.624546 5.739780 11.976431 39 1 0 3.197546 4.971953 8.612794 40 1 0 1.520122 5.990034 7.106799 41 1 0 1.956572 8.684915 2.416839 42 1 0 0.447544 10.832049 -0.976961 43 1 0 -1.582532 11.482810 0.372539 44 1 0 -0.939797 11.085925 4.832627 45 1 0 -0.256294 10.108692 6.144610 46 1 0 -0.477090 6.499361 3.636594 47 1 0 -2.252749 6.509402 3.634600 48 1 0 -1.361433 7.422667 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790536 0.000000 5 N 5.437635 3.888978 5.596785 2.839467 0.000000 6 N 5.918186 5.188618 6.204061 3.084476 1.348401 7 N 7.623488 5.338847 5.635650 4.481762 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368707 9 N 9.343696 12.686288 13.152315 9.015063 10.156670 10 C 7.200608 5.852157 6.175068 4.054932 2.080287 11 C 6.592686 4.030838 5.232565 3.793905 1.345090 12 C 4.083429 3.011649 5.823216 2.419771 1.444009 13 C 4.031020 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002382 5.875034 2.436860 3.842296 15 C 3.713121 3.807955 5.596429 2.953837 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522845 4.978927 5.913623 18 C 2.540977 6.344314 8.776017 4.075630 5.330354 19 C 8.184338 11.569831 12.251702 7.980690 9.156944 20 C 3.980199 7.628678 9.475725 4.753259 6.040099 21 C 4.696306 8.719659 10.832617 6.077265 7.038152 22 C 6.070202 9.945201 11.629849 6.963841 7.947103 23 C 6.760150 10.211670 11.211533 6.766890 7.989239 24 C 6.292577 9.302955 9.906613 5.608472 7.124718 25 C 4.977728 7.983192 8.967954 4.470119 6.101103 26 C 5.258973 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645979 3.656093 28 C 7.587220 4.076508 1.342097 4.031137 4.674186 29 C 7.832237 3.615248 2.350053 4.943557 5.149048 30 C 6.917966 2.342494 3.607040 4.794258 4.712978 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927348 6.825355 4.780879 3.122297 33 H 6.780892 3.426225 5.023105 4.279747 2.135418 34 H 4.107566 4.777164 5.736217 0.976541 3.221728 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238959 10.602546 6.042806 6.837498 37 H 4.420316 8.730406 11.362287 6.580483 7.292274 38 H 6.767611 10.808269 12.679084 7.986242 8.798290 39 H 7.118225 9.743054 9.745484 5.795152 7.449757 40 H 4.921010 7.362133 7.956816 3.617922 5.598865 41 H 6.556372 4.511176 2.589501 2.246681 3.767644 42 H 8.865997 4.503258 2.593943 5.987687 6.118061 43 H 7.358193 2.554326 4.507151 5.763674 5.444109 44 H 4.150896 2.309993 6.141865 3.358601 2.072825 45 H 3.490247 3.837731 6.765886 2.723382 2.041690 46 H 4.206331 4.649649 5.473411 2.616821 5.170676 47 H 3.463858 4.388756 6.571197 3.937273 5.953894 48 H 4.608616 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165242 11.245987 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932378 0.000000 11 C 2.201813 1.320710 5.656390 11.324932 2.084822 12 C 2.429451 3.599286 3.369591 10.038925 3.468086 13 C 3.296254 4.405665 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720846 15 C 5.732353 6.921328 3.169735 10.357151 6.773212 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012184 8.027283 2.305312 7.756421 7.328326 18 C 5.224956 7.352870 1.377458 6.859069 6.529217 19 C 8.230969 10.370658 6.482978 1.162281 9.083439 20 C 5.612497 7.850211 2.461056 5.390269 6.832286 21 C 6.527342 8.781641 3.730565 4.829838 7.703897 22 C 7.251741 9.502158 4.874922 3.508114 8.319212 23 C 7.175276 9.381412 5.086049 2.591316 8.147594 24 C 6.350455 8.512121 4.248104 3.509707 7.323550 25 C 5.516678 7.707563 2.867413 4.831875 6.624737 26 C 4.029919 4.367324 4.424534 11.343392 4.657605 27 C 4.405126 4.470041 5.182395 11.512824 4.780407 28 C 5.492110 5.049197 6.531706 12.827144 5.631185 29 C 6.183716 5.512581 7.205238 13.915926 6.307462 30 C 5.923193 5.425267 6.685441 13.785939 6.214378 31 C 4.914953 4.873030 5.359981 12.565631 5.439402 32 H 2.099875 2.149909 6.339070 9.630571 1.081780 33 H 3.230547 2.148194 6.152332 12.270762 3.145011 34 H 3.233824 5.008832 1.918665 8.161370 4.367765 35 H 5.082274 6.128906 3.320838 10.942392 6.139608 36 H 6.881000 8.917284 3.349076 7.712244 8.181613 37 H 6.897213 9.108640 4.071671 5.633649 8.099664 38 H 8.084199 10.316626 5.833858 3.489413 9.120631 39 H 6.609828 8.654899 4.888183 3.492787 7.460664 40 H 5.103445 7.185787 2.519620 5.646647 6.187444 41 H 4.193218 4.530804 4.925961 10.705745 4.579147 42 H 7.131767 6.238984 8.278720 14.917997 7.133584 43 H 6.719504 6.099589 7.445999 14.697898 6.984771 44 H 3.257111 3.959038 4.083499 10.970536 4.115810 45 H 2.513529 4.184655 2.758889 9.213850 3.743953 46 H 5.629803 6.947293 2.986557 9.629685 6.653500 47 H 6.630699 7.912296 3.468105 10.536601 7.734314 48 H 6.079521 6.931704 4.176628 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880313 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204867 4.782276 4.812770 3.912264 4.670021 18 C 6.663253 4.379519 4.266004 3.667916 4.343602 19 C 10.363282 8.961952 8.923804 8.915197 9.256445 20 C 7.376895 5.359684 5.278817 4.930376 5.474306 21 C 8.370751 6.405250 6.525349 6.142857 6.763743 22 C 9.248910 7.484400 7.591492 7.340469 7.878832 23 C 9.245327 7.672718 7.624178 7.538423 7.927538 24 C 8.354835 6.826148 6.591793 6.594007 6.867160 25 C 7.378035 5.627181 5.336118 5.232287 5.557652 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532267 3.619929 3.662257 28 C 4.377257 4.721316 3.806760 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121802 5.095512 30 C 4.360860 4.392168 3.848246 4.420254 4.636859 31 C 3.670338 3.108356 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577783 4.862015 5.900516 34 H 4.372478 2.655411 1.921993 2.478137 3.071393 35 H 4.906625 2.738080 2.167708 1.093643 2.154328 36 H 8.124354 5.740322 5.872070 4.948581 5.669576 37 H 8.617763 6.560533 6.818331 6.309489 7.041291 38 H 10.089386 8.347559 8.554470 8.272141 8.857636 39 H 8.600568 7.281815 6.932471 7.069980 7.209783 40 H 6.823128 5.136219 4.616762 4.606906 4.785993 41 H 3.998271 3.821016 2.723477 3.860207 3.814026 42 H 5.520427 6.128240 5.434207 6.172837 6.060028 43 H 5.011320 5.073066 4.697479 5.095204 5.350196 44 H 2.725017 1.091360 2.188058 2.814062 4.224290 45 H 3.301222 1.091477 2.176543 2.730497 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227990 0.000000 21 C 4.719710 3.026442 2.501540 3.716230 1.402184 22 C 5.975472 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798956 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751543 10.288328 6.759539 27 C 4.869350 7.232396 6.549340 10.522927 7.366385 28 C 6.123719 8.524807 7.901939 11.858110 8.746122 29 C 6.573577 8.983549 8.547986 12.907245 9.543146 30 C 5.868354 8.212474 7.959489 12.726238 9.090409 31 C 4.526731 6.850623 6.606919 11.485196 7.761884 32 H 6.755057 7.924996 7.037807 8.875320 7.129678 33 H 5.723046 7.621170 7.213011 11.279477 8.074449 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603687 2.938795 37 H 4.826273 2.738453 2.728262 4.581932 2.162283 38 H 6.863652 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270824 9.758845 6.901167 42 H 7.638100 10.050519 9.624706 13.925192 10.613752 43 H 6.513480 8.772835 8.661212 13.620066 9.866844 44 H 3.380946 5.136995 5.004856 9.877485 6.125032 45 H 2.551098 3.918060 3.530353 8.123081 4.475496 46 H 2.764023 4.794089 4.184387 8.566096 5.079599 47 H 2.689796 4.480944 4.392632 9.427242 5.577712 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033081 9.074313 9.028011 7.919007 6.708069 27 C 8.699080 9.606974 9.361176 8.138780 7.053636 28 C 10.081884 10.990155 10.720336 9.476305 8.415463 29 C 10.842416 11.850346 11.706967 10.517733 9.375581 30 C 10.324198 11.431951 11.451329 10.356724 9.125749 31 C 8.970247 10.101701 10.182174 9.139720 7.877101 32 H 7.909175 8.356787 8.081536 7.312721 6.805647 33 H 9.096083 10.058684 10.111659 9.203605 8.147034 34 H 5.108804 6.001969 5.846328 4.728029 3.535697 35 H 6.800749 8.070123 8.398169 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251542 9.044787 8.667692 7.393280 6.409444 42 H 11.919869 12.916829 12.744686 11.534953 10.414679 43 H 11.054086 12.214051 12.316566 11.267969 10.004383 44 H 7.091785 8.249190 8.559228 7.780406 6.544201 45 H 5.418989 6.519031 6.815093 6.093752 4.902937 46 H 6.434925 7.421299 7.300132 6.144281 4.914799 47 H 6.773283 7.928648 8.083769 7.120475 5.809605 48 H 7.826722 8.928719 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615759 6.440152 7.206163 7.217678 33 H 3.136263 3.644273 4.052971 4.054656 3.593204 34 H 3.193805 3.608975 4.993721 5.875512 5.632329 35 H 2.760740 4.038472 4.995553 5.051510 4.098464 36 H 7.294992 8.308514 9.595731 10.023719 9.207848 37 H 8.336916 9.143980 10.513565 11.160287 10.517663 38 H 10.053607 10.631731 12.017038 12.847775 12.383291 39 H 8.141665 8.176612 9.460142 10.594216 10.575106 40 H 5.886771 6.115930 7.455472 8.464812 8.306998 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922815 4.978562 4.044923 45 H 3.459632 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004869 4.723963 5.637170 5.958862 5.405154 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479191 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431993 4.999034 4.948872 0.000000 35 H 2.827372 7.117697 4.776945 3.481402 0.000000 36 H 7.848138 8.728330 8.546229 5.224234 5.204019 37 H 9.140588 8.371198 9.278418 5.638633 6.814378 38 H 11.037128 9.115542 10.903110 7.026482 8.939480 39 H 9.435239 7.361147 9.473794 5.014756 8.079269 40 H 7.117517 6.436838 7.552827 2.747191 5.623709 41 H 3.368710 5.271362 4.201145 3.168956 4.519355 42 H 3.389585 7.988530 4.821676 6.929529 6.058657 43 H 2.135534 8.008343 4.105455 6.553392 4.570349 44 H 2.801731 5.152644 2.686789 3.638924 2.562764 45 H 4.102389 4.592398 3.791106 2.551827 3.022909 46 H 4.247162 7.396652 6.232320 2.647494 3.061983 47 H 4.426493 8.581573 6.823093 3.881607 2.514063 48 H 3.065146 7.872434 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306542 0.000000 38 H 4.708949 2.457602 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206865 8.807372 10.091279 7.329117 5.426657 42 H 11.086756 12.243484 13.919515 11.570074 9.483813 43 H 9.718840 11.164187 13.134073 11.538725 9.227529 44 H 6.028017 7.105964 9.058829 8.293848 6.098457 45 H 4.823549 5.523813 7.339850 6.663859 4.587462 46 H 5.805567 6.870561 8.446505 6.371693 4.036160 47 H 5.371643 6.958650 8.857612 7.540018 5.153685 48 H 6.700745 8.106604 9.918250 8.081835 5.696880 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978335 4.523605 0.000000 45 H 4.562916 7.192734 6.079795 1.772981 0.000000 46 H 3.491011 6.396251 6.058945 4.762475 4.400701 47 H 4.892258 6.873380 5.985400 4.909550 4.820879 48 H 3.550006 5.132240 4.546220 4.414334 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896835894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000028 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3590 1033. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3413 3311. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000236 -0.000000056 2 9 0.000000018 0.000000628 0.000000252 3 9 0.000000186 0.000001004 0.000000299 4 8 0.000000063 0.000000288 -0.000000440 5 7 -0.000000090 -0.000000111 0.000000488 6 7 -0.000000018 -0.000000016 0.000000696 7 7 0.000000066 0.000000123 0.000000853 8 7 0.000000052 -0.000000142 -0.000000394 9 7 -0.000000415 -0.000001254 -0.000000654 10 6 0.000000160 -0.000000183 0.000000524 11 6 0.000000193 0.000000265 0.000000894 12 6 0.000000343 0.000000141 0.000000272 13 6 0.000000123 0.000000421 0.000000236 14 6 0.000000068 0.000000039 -0.000000159 15 6 -0.000000010 0.000000401 -0.000000262 16 6 -0.000000186 -0.000000083 -0.000000212 17 6 -0.000000179 -0.000000290 -0.000000494 18 6 -0.000000284 -0.000000461 -0.000000097 19 6 -0.000000468 -0.000001102 -0.000000731 20 6 -0.000000194 -0.000000555 -0.000000459 21 6 -0.000000250 -0.000000840 -0.000000437 22 6 -0.000000128 -0.000001080 -0.000000557 23 6 -0.000000329 -0.000000933 -0.000000401 24 6 -0.000000337 -0.000000680 -0.000000440 25 6 -0.000000103 -0.000000580 -0.000000395 26 6 0.000000322 0.000000420 0.000000268 27 6 0.000000196 0.000000572 0.000000204 28 6 0.000000204 0.000000911 0.000000112 29 6 0.000000349 0.000000978 0.000000462 30 6 0.000000296 0.000000861 0.000000399 31 6 0.000000155 0.000000713 0.000000038 32 1 0.000000054 -0.000000214 0.000000778 33 1 0.000000180 0.000000373 0.000000791 34 1 -0.000000029 -0.000000142 0.000000209 35 1 0.000000088 0.000000314 0.000000011 36 1 -0.000000159 -0.000000585 -0.000000409 37 1 -0.000000276 -0.000000861 -0.000000370 38 1 -0.000000359 -0.000001188 -0.000000524 39 1 -0.000000242 -0.000000659 -0.000000517 40 1 -0.000000133 -0.000000350 -0.000000448 41 1 0.000000156 0.000000502 0.000000177 42 1 0.000000353 0.000001170 0.000000474 43 1 0.000000300 0.000000978 0.000000467 44 1 0.000000125 0.000000116 0.000000444 45 1 -0.000000032 -0.000000062 0.000000313 46 1 0.000000070 0.000000376 -0.000000407 47 1 0.000000045 0.000000388 -0.000000505 48 1 0.000000118 0.000000622 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000078 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= -4.05D-11 DEPred=-1.41D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.11719546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 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0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.542224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974930 6.691587 2 9 0 -2.003627 10.810989 2.800684 3 9 0 2.378693 9.373289 -0.043532 4 8 0 1.081965 8.428585 4.470358 5 7 0 1.113423 11.198613 5.093704 6 7 0 2.112955 10.926785 5.956970 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762722 4.214047 11.975183 10 6 0 3.041600 11.794647 5.598154 11 6 0 1.484714 12.195790 4.270873 12 6 0 -0.111032 10.433429 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339803 4.376191 15 6 0 -1.360909 7.115041 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033493 7.768709 19 6 0 2.979421 4.694997 11.263829 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114474 6.364939 10.059889 22 6 0 0.815824 5.791420 10.910031 23 6 0 2.015231 5.285477 10.389866 24 6 0 2.268813 5.362936 9.014384 25 6 0 1.328921 5.935793 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972503 28 6 0 1.292594 9.728448 0.660369 29 6 0 0.325423 10.512475 0.051788 30 6 0 -0.793233 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993764 11.848185 6.108806 33 1 0 0.841419 12.589003 3.495942 34 1 0 0.910505 7.991732 5.326743 35 1 0 -2.211843 8.971959 4.139195 36 1 0 -2.733398 7.070413 8.955204 37 1 0 -1.028028 6.773306 10.479554 38 1 0 0.624578 5.739841 11.976435 39 1 0 3.197518 4.971899 8.612779 40 1 0 1.520092 5.989977 7.106785 41 1 0 1.956578 8.684922 2.416853 42 1 0 0.447565 10.832057 -0.976953 43 1 0 -1.582522 11.482808 0.372535 44 1 0 -0.939804 11.085917 4.832635 45 1 0 -0.256298 10.108683 6.144616 46 1 0 -0.477086 6.499360 3.636589 47 1 0 -2.252745 6.509393 3.634593 48 1 0 -1.361432 7.422665 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790529 0.000000 5 N 5.437631 3.888984 5.596776 2.839472 0.000000 6 N 5.918189 5.188623 6.204030 3.084470 1.348401 7 N 7.623483 5.338844 5.635637 4.481772 2.190172 8 N 2.553851 5.260280 7.407543 2.764065 4.368708 9 N 9.343694 12.686286 13.152293 9.015053 10.156658 10 C 7.200609 5.852157 6.175034 4.054931 2.080287 11 C 6.592677 4.030838 5.232571 3.793920 1.345090 12 C 4.083424 3.011659 5.823212 2.419772 1.444008 13 C 4.031020 2.882934 4.878199 1.401640 2.494345 14 C 2.844879 3.002385 5.875037 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222689 7.158880 2.932896 4.257998 17 C 1.713459 6.328855 9.522843 4.978924 5.913615 18 C 2.540977 6.344317 8.776012 4.075626 5.330348 19 C 8.184337 11.569830 12.251682 7.980681 9.156933 20 C 3.980199 7.628679 9.475714 4.753253 6.040091 21 C 4.696307 8.719651 10.832597 6.077249 7.038120 22 C 6.070202 9.945194 11.629827 6.963825 7.947073 23 C 6.760149 10.211669 11.211516 6.766882 7.989229 24 C 6.292575 9.302962 9.906606 5.608474 7.124730 25 C 4.977726 7.983201 8.967950 4.470124 6.101120 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645974 3.656087 28 C 7.587224 4.076509 1.342097 4.031132 4.674179 29 C 7.832242 3.615248 2.350053 4.943553 5.149043 30 C 6.917971 2.342494 3.607040 4.794256 4.712977 31 C 5.597736 1.353304 4.065544 3.683143 3.682951 32 H 7.984187 6.927348 6.825308 4.780873 3.122297 33 H 6.780878 3.426223 5.023136 4.279769 2.135418 34 H 4.107567 4.777170 5.736212 0.976542 3.221733 35 H 2.841473 2.284075 6.223286 3.354712 4.114179 36 H 2.448494 7.238963 10.602544 6.042802 6.837488 37 H 4.420317 8.730391 11.362262 6.580460 7.292224 38 H 6.767612 10.808257 12.679056 7.986222 8.798247 39 H 7.118222 9.743066 9.745482 5.795162 7.449786 40 H 4.921007 7.362151 7.956823 3.617943 5.598907 41 H 6.556372 4.511177 2.589502 2.246673 3.767636 42 H 8.866003 4.503257 2.593942 5.987682 6.118055 43 H 7.358200 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310006 6.141866 3.358601 2.072824 45 H 3.490243 3.837743 6.765882 2.723383 2.041691 46 H 4.206339 4.649646 5.473410 2.616815 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608622 3.471171 4.877813 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165231 11.245982 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932372 0.000000 11 C 2.201813 1.320710 5.656393 11.324925 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296248 4.405666 2.967809 10.007291 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012183 8.027276 2.305312 7.756420 7.328325 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230960 10.370654 6.482976 1.162281 9.083434 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527313 8.781610 3.730562 4.829838 7.703869 22 C 7.251713 9.502129 4.874919 3.508114 8.319186 23 C 7.175268 9.381409 5.086047 2.591316 8.147591 24 C 6.350471 8.512147 4.248104 3.509706 7.323573 25 C 5.516700 7.707591 2.867415 4.831874 6.624764 26 C 4.029906 4.367320 4.424532 11.343381 4.657592 27 C 4.405102 4.470035 5.182391 11.512807 4.780383 28 C 5.492084 5.049185 6.531703 12.827126 5.631156 29 C 6.183696 5.512567 7.205236 13.915910 6.307437 30 C 5.923182 5.425256 6.685440 13.785928 6.214362 31 C 4.914946 4.873024 5.359981 12.565622 5.439392 32 H 2.099875 2.149909 6.339076 9.630567 1.081780 33 H 3.230547 2.148194 6.152334 12.270755 3.145010 34 H 3.233822 5.008842 1.918663 8.161360 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880999 8.917274 3.349076 7.712242 8.181611 37 H 6.897168 9.108588 4.071665 5.633649 8.099617 38 H 8.084158 10.316581 5.833854 3.489413 9.120589 39 H 6.609861 8.654946 4.888185 3.492786 7.460708 40 H 5.103492 7.185843 2.519625 5.646646 6.187499 41 H 4.193189 4.530799 4.925955 10.705725 4.579120 42 H 7.131745 6.238968 8.278718 14.917980 7.133556 43 H 6.719496 6.099578 7.446000 14.697889 6.984757 44 H 3.257114 3.959034 4.083493 10.970521 4.115810 45 H 2.513536 4.184656 2.758887 9.213836 3.743959 46 H 5.629793 6.947294 2.986556 9.629682 6.653491 47 H 6.630696 7.912298 3.468102 10.536598 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363275 8.961938 8.923795 8.915193 9.256442 20 C 7.376889 5.359673 5.278811 4.930374 5.474306 21 C 8.370718 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245320 7.672706 7.624169 7.538420 7.927536 24 C 8.354854 6.826152 6.591795 6.594006 6.867153 25 C 7.378058 5.627189 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095516 30 C 4.360860 4.392173 3.848247 4.420257 4.636861 31 C 3.670340 3.108362 2.562049 3.123349 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372491 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617710 6.560490 6.818306 6.309481 7.041299 38 H 10.089340 8.347523 8.554448 8.272135 8.857642 39 H 8.600607 7.281831 6.932480 7.069980 7.209773 40 H 6.823178 5.136246 4.616779 4.606909 4.785979 41 H 3.998279 3.821009 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172841 6.060032 43 H 5.011319 5.073072 4.697481 5.095207 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288318 6.759533 27 C 4.869351 7.232394 6.549335 10.522912 7.366376 28 C 6.123721 8.524806 7.901935 11.858093 8.746114 29 C 6.573579 8.983549 8.547984 12.907231 9.543140 30 C 5.868357 8.212475 7.959489 12.726228 9.090405 31 C 4.526734 6.850624 6.606919 11.485189 7.761881 32 H 6.755063 7.924998 7.037811 8.875317 7.129680 33 H 5.723046 7.621154 7.213003 11.279470 8.074441 34 H 2.433736 4.182066 3.166854 7.099146 3.777692 35 H 2.118686 4.260686 4.329978 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270816 9.758827 6.901155 42 H 7.638102 10.050520 9.624703 13.925177 10.613745 43 H 6.513484 8.772838 8.661212 13.620058 9.866842 44 H 3.380942 5.136982 5.004845 9.877471 6.125020 45 H 2.551099 3.918049 3.530343 8.123067 4.475484 46 H 2.764025 4.794097 4.184391 8.566094 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028002 7.919007 6.708072 27 C 8.699061 9.606954 9.361162 8.138776 7.053636 28 C 10.081865 10.990135 10.720322 9.476300 8.415462 29 C 10.842400 11.850329 11.706956 10.517730 9.375581 30 C 10.324185 11.431938 11.451322 10.356725 9.125752 31 C 8.970235 10.101688 10.182168 9.139722 7.877106 32 H 7.909150 8.356762 8.081535 7.312749 6.805678 33 H 9.096049 10.058653 10.111652 9.203624 8.147055 34 H 5.108788 6.001953 5.846320 4.728030 3.535701 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044763 8.667676 7.393274 6.409441 42 H 11.919854 12.916811 12.744673 11.534949 10.414679 43 H 11.054075 12.214040 12.316560 11.267971 10.004387 44 H 7.091755 8.249162 8.559215 7.780409 6.544206 45 H 5.418957 6.519002 6.815080 6.093757 4.902946 46 H 6.434931 7.421304 7.300130 6.144274 4.914791 47 H 6.773293 7.928657 8.083768 7.120464 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615728 6.440114 7.206130 7.217657 33 H 3.136282 3.644301 4.053000 4.054678 3.593218 34 H 3.193805 3.608971 4.993718 5.875510 5.632330 35 H 2.760742 4.038475 4.995557 5.051515 4.098469 36 H 7.294990 8.308511 9.595731 10.023721 9.207851 37 H 8.336893 9.143954 10.513541 11.160265 10.517643 38 H 10.053585 10.631705 12.017012 12.847752 12.383272 39 H 8.141672 8.176615 9.460144 10.594219 10.575112 40 H 5.886786 6.115942 7.455481 8.464822 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429309 46 H 3.321228 3.652120 4.734623 5.440580 5.223455 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948889 0.000000 35 H 2.827375 7.117696 4.776944 3.481403 0.000000 36 H 7.848140 8.728333 8.546209 5.224231 5.204021 37 H 9.140569 8.371155 9.278362 5.638611 6.814370 38 H 11.037110 9.115501 10.903064 7.026462 8.939474 39 H 9.435248 7.361196 9.473832 5.014764 8.079271 40 H 7.117531 6.436895 7.552875 2.747211 5.623712 41 H 3.368710 5.271326 4.201173 3.168949 4.519357 42 H 3.389584 7.988493 4.821697 6.929526 6.058662 43 H 2.135534 8.008325 4.105463 6.553393 4.570354 44 H 2.801739 5.152646 2.686777 3.638924 2.562764 45 H 4.102396 4.592405 3.791100 2.551828 3.022914 46 H 4.247159 7.396640 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823103 3.881605 2.514066 48 H 3.065145 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807343 10.091251 7.329118 5.426667 42 H 11.086759 12.243463 13.919492 11.570076 9.483822 43 H 9.718844 11.164170 13.134057 11.538732 9.227542 44 H 6.028003 7.105919 9.058791 8.293862 6.098479 45 H 4.823537 5.523766 7.339812 6.663875 4.587491 46 H 5.805576 6.870572 8.446512 6.371681 4.036143 47 H 5.371654 6.958669 8.857626 7.540000 5.153660 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978340 4.523615 0.000000 45 H 4.562909 7.192735 6.079803 1.772981 0.000000 46 H 3.491010 6.396250 6.058943 4.762471 4.400700 47 H 4.892261 6.873388 5.985405 4.909551 4.820882 48 H 3.550014 5.132246 4.546219 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901310801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000029 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3062 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000040 -0.000000490 2 9 0.000000369 0.000000455 0.000000363 3 9 0.000000379 0.000000923 0.000000174 4 8 -0.000000018 0.000000010 0.000000544 5 7 0.000000280 0.000000192 0.000000631 6 7 0.000000091 -0.000000225 0.000000300 7 7 0.000000264 0.000000128 0.000000857 8 7 -0.000000326 -0.000000138 -0.000000168 9 7 -0.000000350 -0.000001337 -0.000000601 10 6 -0.000000054 -0.000000050 0.000000967 11 6 0.000000033 0.000000096 0.000000550 12 6 -0.000000215 0.000000003 0.000000408 13 6 0.000000014 0.000000070 -0.000000059 14 6 -0.000000006 0.000000465 -0.000000015 15 6 0.000000125 0.000000424 -0.000000416 16 6 0.000000269 -0.000000007 -0.000000145 17 6 -0.000000153 -0.000000542 -0.000000168 18 6 0.000000102 -0.000000343 -0.000000628 19 6 -0.000000433 -0.000001052 -0.000000620 20 6 -0.000000192 -0.000000632 -0.000000312 21 6 -0.000000254 -0.000000852 -0.000000363 22 6 -0.000000368 -0.000001015 -0.000000441 23 6 -0.000000212 -0.000001004 -0.000000589 24 6 -0.000000153 -0.000000736 -0.000000423 25 6 -0.000000222 -0.000000490 -0.000000471 26 6 -0.000000004 0.000000613 0.000000073 27 6 0.000000100 0.000000688 0.000000205 28 6 0.000000309 0.000000781 0.000000471 29 6 0.000000232 0.000001035 0.000000225 30 6 0.000000189 0.000000928 0.000000407 31 6 0.000000264 0.000000550 0.000000627 32 1 0.000000054 -0.000000196 0.000000779 33 1 0.000000191 0.000000338 0.000000744 34 1 0.000000040 0.000000195 -0.000000412 35 1 0.000000069 0.000000286 -0.000000077 36 1 -0.000000249 -0.000000568 -0.000000354 37 1 -0.000000277 -0.000000921 -0.000000402 38 1 -0.000000373 -0.000001227 -0.000000504 39 1 -0.000000243 -0.000000625 -0.000000537 40 1 -0.000000147 -0.000000307 -0.000000376 41 1 0.000000116 0.000000557 0.000000011 42 1 0.000000342 0.000001208 0.000000365 43 1 0.000000295 0.000001001 0.000000444 44 1 0.000000069 0.000000173 0.000000384 45 1 0.000000048 -0.000000141 0.000000199 46 1 -0.000000018 0.000000341 -0.000000419 47 1 0.000000026 0.000000410 -0.000000476 48 1 0.000000103 0.000000576 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001337 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000086 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= 2.73D-11 DEPred=-1.54D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.77083920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11217 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52605 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00002 -0.00002 -0.61698 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 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-0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.871486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691586 2 9 0 -2.003623 10.810997 2.800694 3 9 0 2.378671 9.373274 -0.043551 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113433 11.198614 5.093697 6 7 0 2.112953 10.926795 5.956980 7 7 0 2.706348 12.604614 4.562059 8 7 0 -0.487934 7.381320 6.489936 9 7 0 3.762716 4.214042 11.975192 10 6 0 3.041604 11.794650 5.598166 11 6 0 1.484739 12.195776 4.270856 12 6 0 -0.111026 10.433436 5.112738 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351453 8.339809 4.376194 15 6 0 -1.360912 7.115046 3.454440 16 6 0 -1.473500 7.892420 5.806013 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694994 11.263837 20 6 0 0.123864 6.440388 8.680175 21 6 0 -0.114492 6.364903 10.059888 22 6 0 0.815804 5.791382 10.910030 23 6 0 2.015229 5.285475 10.389872 24 6 0 2.268831 5.362971 9.014396 25 6 0 1.328940 5.935828 8.172667 26 6 0 0.064169 9.648492 2.730731 27 6 0 1.180762 9.295837 1.972492 28 6 0 1.292579 9.728439 0.660357 29 6 0 0.325406 10.512469 0.051781 30 6 0 -0.793243 10.871530 0.796050 31 6 0 -0.902962 10.438555 2.106962 32 1 0 3.993761 11.848192 6.108830 33 1 0 0.841456 12.588978 3.495909 34 1 0 0.910509 7.991740 5.326742 35 1 0 -2.211839 8.971966 4.139199 36 1 0 -2.733400 7.070409 8.955200 37 1 0 -1.028061 6.773240 10.479548 38 1 0 0.624542 5.739774 11.976430 39 1 0 3.197550 4.971962 8.612796 40 1 0 1.520126 5.990041 7.106801 41 1 0 1.956571 8.684914 2.416837 42 1 0 0.447542 10.832048 -0.976962 43 1 0 -1.582533 11.482810 0.372540 44 1 0 -0.939796 11.085926 4.832626 45 1 0 -0.256294 10.108693 6.144610 46 1 0 -0.477091 6.499361 3.636594 47 1 0 -2.252751 6.509403 3.634600 48 1 0 -1.361434 7.422668 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790536 0.000000 5 N 5.437636 3.888978 5.596786 2.839466 0.000000 6 N 5.918186 5.188618 6.204064 3.084477 1.348401 7 N 7.623489 5.338848 5.635652 4.481761 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368706 9 N 9.343695 12.686288 13.152316 9.015063 10.156668 10 C 7.200608 5.852157 6.175072 4.054932 2.080286 11 C 6.592687 4.030839 5.232565 3.793904 1.345090 12 C 4.083430 3.011648 5.823216 2.419771 1.444009 13 C 4.031021 2.882929 4.878201 1.401640 2.494345 14 C 2.844876 3.002381 5.875033 2.436860 3.842295 15 C 3.713119 3.807954 5.596429 2.953837 5.048275 16 C 1.735385 4.222684 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522845 4.978927 5.913624 18 C 2.540978 6.344314 8.776017 4.075630 5.330354 19 C 8.184338 11.569830 12.251703 7.980691 9.156942 20 C 3.980199 7.628678 9.475725 4.753260 6.040098 21 C 4.696306 8.719660 10.832619 6.077267 7.038154 22 C 6.070202 9.945202 11.629851 6.963842 7.947105 23 C 6.760150 10.211670 11.211534 6.766890 7.989238 24 C 6.292577 9.302953 9.906614 5.608472 7.124714 25 C 4.977728 7.983191 8.967954 4.470118 6.101099 26 C 5.258973 2.373199 3.623438 2.355923 3.014539 27 C 6.417998 3.622421 2.346361 2.645980 3.656093 28 C 7.587220 4.076508 1.342097 4.031138 4.674186 29 C 7.832236 3.615248 2.350053 4.943557 5.149049 30 C 6.917965 2.342494 3.607040 4.794258 4.712979 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927349 6.825359 4.780879 3.122297 33 H 6.780894 3.426226 5.023103 4.279745 2.135418 34 H 4.107567 4.777164 5.736217 0.976541 3.221727 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238959 10.602546 6.042806 6.837500 37 H 4.420315 8.730408 11.362290 6.580485 7.292279 38 H 6.767611 10.808270 12.679087 7.986245 8.798293 39 H 7.118225 9.743052 9.745484 5.795150 7.449752 40 H 4.921011 7.362131 7.956814 3.617919 5.598859 41 H 6.556372 4.511176 2.589501 2.246681 3.767645 42 H 8.865997 4.503258 2.593943 5.987687 6.118062 43 H 7.358193 2.554326 4.507151 5.763673 5.444109 44 H 4.150898 2.309992 6.141865 3.358601 2.072826 45 H 3.490249 3.837729 6.765886 2.723382 2.041690 46 H 4.206329 4.649649 5.473411 2.616822 5.170677 47 H 3.463856 4.388756 6.571196 3.937274 5.953894 48 H 4.608615 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165240 11.245984 7.628087 0.000000 10 C 1.320725 1.357187 5.721047 9.932375 0.000000 11 C 2.201813 1.320710 5.656389 11.324930 2.084822 12 C 2.429451 3.599286 3.369591 10.038925 3.468086 13 C 3.296254 4.405665 2.967812 10.007301 4.286088 14 C 4.603638 5.889724 2.476342 10.045967 5.720846 15 C 5.732353 6.921328 3.169736 10.357152 6.773212 16 C 4.700304 6.420539 1.303961 8.888599 5.971328 17 C 6.012184 8.027284 2.305312 7.756420 7.328326 18 C 5.224955 7.352869 1.377458 6.859068 6.529216 19 C 8.230967 10.370655 6.482978 1.162281 9.083436 20 C 5.612496 7.850210 2.461056 5.390269 6.832285 21 C 6.527344 8.781643 3.730566 4.829838 7.703899 22 C 7.251742 9.502159 4.874923 3.508114 8.319213 23 C 7.175275 9.381410 5.086049 2.591316 8.147592 24 C 6.350450 8.512116 4.248104 3.509707 7.323544 25 C 5.516674 7.707558 2.867414 4.831875 6.624731 26 C 4.029920 4.367325 4.424534 11.343392 4.657606 27 C 4.405128 4.470042 5.182395 11.512825 4.780409 28 C 5.492112 5.049198 6.531706 12.827145 5.631188 29 C 6.183719 5.512582 7.205238 13.915927 6.307465 30 C 5.923195 5.425268 6.685441 13.785939 6.214380 31 C 4.914953 4.873031 5.359981 12.565631 5.439403 32 H 2.099875 2.149909 6.339069 9.630568 1.081780 33 H 3.230546 2.148194 6.152332 12.270760 3.145011 34 H 3.233824 5.008830 1.918665 8.161371 4.367763 35 H 5.082274 6.128907 3.320838 10.942391 6.139609 36 H 6.881000 8.917285 3.349076 7.712243 8.181613 37 H 6.897218 9.108645 4.071672 5.633648 8.099669 38 H 8.084202 10.316629 5.833858 3.489412 9.120634 39 H 6.609822 8.654891 4.888183 3.492787 7.460656 40 H 5.103437 7.185778 2.519620 5.646646 6.187435 41 H 4.193221 4.530804 4.925961 10.705746 4.579149 42 H 7.131769 6.238986 8.278720 14.917998 7.133587 43 H 6.719505 6.099591 7.445999 14.697898 6.984773 44 H 3.257111 3.959038 4.083499 10.970536 4.115809 45 H 2.513528 4.184655 2.758889 9.213850 3.743953 46 H 5.629804 6.947293 2.986558 9.629686 6.653500 47 H 6.630699 7.912296 3.468105 10.536602 7.734314 48 H 6.079522 6.931704 4.176628 11.319184 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880313 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204869 4.782277 4.812771 3.912264 4.670021 18 C 6.663253 4.379520 4.266005 3.667916 4.343602 19 C 10.363280 8.961952 8.923804 8.915197 9.256446 20 C 7.376894 5.359684 5.278818 4.930377 5.474306 21 C 8.370753 6.405253 6.525351 6.142858 6.763743 22 C 9.248912 7.484402 7.591494 7.340470 7.878833 23 C 9.245325 7.672719 7.624178 7.538424 7.927539 24 C 8.354830 6.826146 6.591793 6.594008 6.867161 25 C 7.378031 5.627179 5.336117 5.232287 5.557654 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532267 3.619928 3.662257 28 C 4.377257 4.721316 3.806760 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121802 5.095512 30 C 4.360861 4.392168 3.848245 4.420253 4.636859 31 C 3.670338 3.108356 2.562046 3.123346 3.615401 32 H 3.129562 4.454551 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372476 2.655411 1.921993 2.478137 3.071394 35 H 4.906625 2.738080 2.167708 1.093643 2.154328 36 H 8.124356 5.740323 5.872071 4.948581 5.669575 37 H 8.617768 6.560537 6.818334 6.309490 7.041290 38 H 10.089389 8.347562 8.554472 8.272142 8.857636 39 H 8.600561 7.281812 6.932470 7.069980 7.209786 40 H 6.823121 5.136215 4.616760 4.606906 4.785995 41 H 3.998270 3.821016 2.723477 3.860207 3.814026 42 H 5.520428 6.128240 5.434207 6.172837 6.060028 43 H 5.011321 5.073065 4.697479 5.095204 5.350196 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730497 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026441 2.501541 3.716229 1.402184 22 C 5.975472 4.403744 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240983 5.751543 10.288329 6.759540 27 C 4.869350 7.232397 6.549340 10.522928 7.366386 28 C 6.123719 8.524807 7.901939 11.858111 8.746123 29 C 6.573577 8.983549 8.547986 12.907246 9.543147 30 C 5.868354 8.212474 7.959489 12.726238 9.090409 31 C 4.526731 6.850623 6.606919 11.485196 7.761884 32 H 6.755056 7.924995 7.037806 8.875316 7.129676 33 H 5.723047 7.621172 7.213011 11.279476 8.074449 34 H 2.433734 4.182070 3.166859 7.099156 3.777700 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581931 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032569 2.684992 4.592127 2.151248 41 H 4.886711 7.129848 6.270824 9.758847 6.901168 42 H 7.638100 10.050519 9.624706 13.925193 10.613753 43 H 6.513480 8.772835 8.661211 13.620066 9.866844 44 H 3.380947 5.136997 5.004857 9.877486 6.125033 45 H 2.551098 3.918061 3.530353 8.123081 4.475497 46 H 2.764023 4.794088 4.184387 8.566097 5.079600 47 H 2.689796 4.480942 4.392632 9.427243 5.577713 48 H 3.434259 5.704080 5.399929 10.234579 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033082 9.074314 9.028011 7.919007 6.708068 27 C 8.699082 9.606976 9.361177 8.138780 7.053636 28 C 10.081885 10.990157 10.720337 9.476305 8.415463 29 C 10.842418 11.850348 11.706968 10.517733 9.375580 30 C 10.324199 11.431952 11.451330 10.356724 9.125749 31 C 8.970248 10.101702 10.182174 9.139719 7.877100 32 H 7.909176 8.356787 8.081533 7.312715 6.805641 33 H 9.096086 10.058686 10.111658 9.203601 8.147031 34 H 5.108805 6.001971 5.846329 4.728029 3.535696 35 H 6.800750 8.070123 8.398169 7.541140 6.166369 36 H 2.928609 4.249013 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396059 3.872995 3.394127 2.143058 1.084233 41 H 8.251544 9.044789 8.667694 7.393281 6.409444 42 H 11.919871 12.916831 12.744687 11.534953 10.414679 43 H 11.054087 12.214052 12.316566 11.267968 10.004382 44 H 7.091788 8.249192 8.559229 7.780405 6.544199 45 H 5.418992 6.519033 6.815093 6.093751 4.902935 46 H 6.434925 7.421299 7.300133 6.144284 4.914801 47 H 6.773282 7.928648 8.083770 7.120478 5.809607 48 H 7.826722 8.928720 8.928246 7.816244 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380292 2.723478 2.395438 1.384917 32 H 5.629559 5.615762 6.440156 7.206167 7.217681 33 H 3.136262 3.644271 4.052969 4.054654 3.593203 34 H 3.193805 3.608975 4.993722 5.875512 5.632329 35 H 2.760740 4.038472 4.995553 5.051510 4.098464 36 H 7.294993 8.308514 9.595731 10.023719 9.207848 37 H 8.336919 9.143982 10.513568 11.160289 10.517665 38 H 10.053609 10.631733 12.017040 12.847777 12.383293 39 H 8.141664 8.176611 9.460142 10.594216 10.575105 40 H 5.886770 6.115928 7.455470 8.464810 8.306996 41 H 2.146671 1.082843 2.148267 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922815 4.978562 4.044922 45 H 3.459631 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652121 4.734624 5.440581 5.223457 47 H 4.004869 4.723963 5.637170 5.958861 5.405154 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479192 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431993 4.999033 4.948870 0.000000 35 H 2.827372 7.117697 4.776946 3.481402 0.000000 36 H 7.848138 8.728330 8.546231 5.224235 5.204019 37 H 9.140590 8.371202 9.278423 5.638635 6.814379 38 H 11.037129 9.115544 10.903114 7.026484 8.939481 39 H 9.435238 7.361138 9.473788 5.014755 8.079269 40 H 7.117515 6.436828 7.552821 2.747188 5.623709 41 H 3.368710 5.271365 4.201142 3.168956 4.519355 42 H 3.389585 7.988534 4.821675 6.929529 6.058657 43 H 2.135534 8.008345 4.105456 6.553392 4.570349 44 H 2.801731 5.152644 2.686790 3.638924 2.562765 45 H 4.102389 4.592397 3.791107 2.551827 3.022909 46 H 4.247162 7.396653 6.232319 2.647495 3.061983 47 H 4.426493 8.581573 6.823093 3.881608 2.514063 48 H 3.065146 7.872435 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306540 0.000000 38 H 4.708948 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206866 8.807374 10.091282 7.329116 5.426655 42 H 11.086756 12.243487 13.919517 11.570074 9.483812 43 H 9.718840 11.164189 13.134075 11.538724 9.227528 44 H 6.028019 7.105968 9.058832 8.293846 6.098453 45 H 4.823551 5.523818 7.339854 6.663856 4.587458 46 H 5.805566 6.870561 8.446504 6.371696 4.036163 47 H 5.371642 6.958648 8.857611 7.540022 5.153689 48 H 6.700745 8.106604 9.918250 8.081838 5.696882 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978334 4.523605 0.000000 45 H 4.562916 7.192733 6.079794 1.772981 0.000000 46 H 3.491011 6.396251 6.058945 4.762476 4.400701 47 H 4.892257 6.873380 5.985400 4.909550 4.820879 48 H 3.550006 5.132240 4.546219 4.414334 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896957360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000031 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2605 2513. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000000253 -0.000000015 2 9 -0.000000017 0.000000643 0.000000252 3 9 0.000000161 0.000001012 0.000000316 4 8 0.000000082 0.000000308 -0.000000527 5 7 -0.000000112 -0.000000131 0.000000469 6 7 -0.000000032 -0.000000005 0.000000733 7 7 0.000000033 0.000000118 0.000000846 8 7 0.000000091 -0.000000160 -0.000000376 9 7 -0.000000430 -0.000001242 -0.000000668 10 6 0.000000184 -0.000000187 0.000000488 11 6 0.000000217 0.000000281 0.000000923 12 6 0.000000383 0.000000148 0.000000253 13 6 0.000000139 0.000000442 0.000000270 14 6 0.000000078 -0.000000002 -0.000000176 15 6 -0.000000019 0.000000408 -0.000000248 16 6 -0.000000230 -0.000000075 -0.000000224 17 6 -0.000000165 -0.000000277 -0.000000507 18 6 -0.000000325 -0.000000467 -0.000000046 19 6 -0.000000375 -0.000001162 -0.000000653 20 6 -0.000000210 -0.000000543 -0.000000487 21 6 -0.000000272 -0.000000827 -0.000000443 22 6 -0.000000179 -0.000001055 -0.000000553 23 6 -0.000000338 -0.000000929 -0.000000391 24 6 -0.000000349 -0.000000665 -0.000000513 25 6 -0.000000107 -0.000000576 -0.000000406 26 6 0.000000341 0.000000402 0.000000298 27 6 0.000000225 0.000000559 0.000000182 28 6 0.000000178 0.000000940 0.000000067 29 6 0.000000361 0.000000967 0.000000493 30 6 0.000000324 0.000000850 0.000000385 31 6 0.000000129 0.000000744 -0.000000031 32 1 0.000000052 -0.000000214 0.000000776 33 1 0.000000186 0.000000373 0.000000800 34 1 -0.000000045 -0.000000171 0.000000272 35 1 0.000000083 0.000000325 0.000000013 36 1 -0.000000141 -0.000000584 -0.000000439 37 1 -0.000000269 -0.000000861 -0.000000370 38 1 -0.000000361 -0.000001187 -0.000000512 39 1 -0.000000225 -0.000000668 -0.000000521 40 1 -0.000000131 -0.000000353 -0.000000455 41 1 0.000000166 0.000000492 0.000000193 42 1 0.000000351 0.000001163 0.000000496 43 1 0.000000305 0.000000972 0.000000472 44 1 0.000000123 0.000000116 0.000000446 45 1 -0.000000045 -0.000000064 0.000000332 46 1 0.000000084 0.000000377 -0.000000404 47 1 0.000000043 0.000000386 -0.000000506 48 1 0.000000119 0.000000628 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000089 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= 2.27D-11 DEPred=-1.87D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.03948363D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -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 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.958729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974930 6.691587 2 9 0 -2.003628 10.810989 2.800684 3 9 0 2.378693 9.373289 -0.043531 4 8 0 1.081964 8.428585 4.470358 5 7 0 1.113423 11.198613 5.093704 6 7 0 2.112956 10.926784 5.956970 7 7 0 2.706326 12.604626 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762723 4.214048 11.975182 10 6 0 3.041600 11.794646 5.598154 11 6 0 1.484714 12.195790 4.270874 12 6 0 -0.111032 10.433428 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351457 8.339803 4.376191 15 6 0 -1.360910 7.115041 3.454435 16 6 0 -1.473507 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979421 4.694998 11.263829 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114474 6.364939 10.059889 22 6 0 0.815824 5.791420 10.910031 23 6 0 2.015231 5.285477 10.389866 24 6 0 2.268813 5.362937 9.014384 25 6 0 1.328921 5.935793 8.172655 26 6 0 0.064170 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972503 28 6 0 1.292595 9.728448 0.660369 29 6 0 0.325424 10.512475 0.051788 30 6 0 -0.793233 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993765 11.848184 6.108805 33 1 0 0.841419 12.589003 3.495943 34 1 0 0.910505 7.991732 5.326743 35 1 0 -2.211843 8.971959 4.139196 36 1 0 -2.733398 7.070412 8.955204 37 1 0 -1.028028 6.773306 10.479554 38 1 0 0.624578 5.739842 11.976435 39 1 0 3.197519 4.971900 8.612779 40 1 0 1.520092 5.989978 7.106785 41 1 0 1.956578 8.684922 2.416854 42 1 0 0.447566 10.832057 -0.976952 43 1 0 -1.582522 11.482808 0.372535 44 1 0 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6.328856 9.522843 4.978924 5.913615 18 C 2.540977 6.344317 8.776012 4.075626 5.330348 19 C 8.184337 11.569829 12.251680 7.980680 9.156932 20 C 3.980199 7.628679 9.475714 4.753253 6.040090 21 C 4.696307 8.719652 10.832596 6.077249 7.038119 22 C 6.070202 9.945194 11.629826 6.963824 7.947072 23 C 6.760149 10.211669 11.211515 6.766881 7.989228 24 C 6.292575 9.302962 9.906605 5.608474 7.124730 25 C 4.977726 7.983201 8.967950 4.470124 6.101119 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645974 3.656086 28 C 7.587224 4.076509 1.342097 4.031132 4.674178 29 C 7.832242 3.615248 2.350053 4.943553 5.149043 30 C 6.917972 2.342494 3.607040 4.794256 4.712977 31 C 5.597736 1.353304 4.065544 3.683143 3.682952 32 H 7.984188 6.927348 6.825306 4.780873 3.122297 33 H 6.780878 3.426224 5.023137 4.279770 2.135418 34 H 4.107567 4.777170 5.736211 0.976542 3.221733 35 H 2.841473 2.284075 6.223286 3.354712 4.114179 36 H 2.448495 7.238964 10.602544 6.042802 6.837489 37 H 4.420317 8.730391 11.362261 6.580459 7.292224 38 H 6.767612 10.808257 12.679055 7.986221 8.798246 39 H 7.118222 9.743066 9.745481 5.795161 7.449785 40 H 4.921007 7.362151 7.956822 3.617943 5.598907 41 H 6.556372 4.511177 2.589502 2.246673 3.767636 42 H 8.866004 4.503257 2.593942 5.987682 6.118055 43 H 7.358201 2.554325 4.507150 5.763672 5.444109 44 H 4.150888 2.310007 6.141866 3.358601 2.072824 45 H 3.490243 3.837744 6.765881 2.723383 2.041691 46 H 4.206339 4.649646 5.473410 2.616814 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608622 3.471170 4.877813 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165230 11.245981 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932370 0.000000 11 C 2.201813 1.320710 5.656393 11.324923 2.084822 12 C 2.429452 3.599285 3.369588 10.038910 3.468086 13 C 3.296248 4.405666 2.967809 10.007290 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732347 6.921329 3.169734 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012184 8.027276 2.305312 7.756419 7.328325 18 C 5.224956 7.352868 1.377458 6.859067 6.529218 19 C 8.230958 10.370653 6.482976 1.162281 9.083432 20 C 5.612493 7.850208 2.461055 5.390268 6.832284 21 C 6.527313 8.781610 3.730562 4.829838 7.703869 22 C 7.251712 9.502128 4.874919 3.508114 8.319185 23 C 7.175267 9.381408 5.086047 2.591315 8.147589 24 C 6.350470 8.512146 4.248104 3.509706 7.323572 25 C 5.516699 7.707590 2.867415 4.831874 6.624763 26 C 4.029906 4.367320 4.424532 11.343380 4.657591 27 C 4.405101 4.470034 5.182391 11.512806 4.780382 28 C 5.492083 5.049185 6.531703 12.827125 5.631155 29 C 6.183695 5.512566 7.205236 13.915909 6.307436 30 C 5.923181 5.425256 6.685440 13.785928 6.214361 31 C 4.914946 4.873024 5.359981 12.565622 5.439392 32 H 2.099875 2.149909 6.339076 9.630565 1.081780 33 H 3.230547 2.148194 6.152334 12.270753 3.145010 34 H 3.233822 5.008842 1.918663 8.161360 4.367766 35 H 5.082276 6.128905 3.320837 10.942387 6.139608 36 H 6.881000 8.917275 3.349076 7.712242 8.181612 37 H 6.897168 9.108587 4.071665 5.633649 8.099617 38 H 8.084157 10.316580 5.833854 3.489413 9.120588 39 H 6.609860 8.654945 4.888185 3.492785 7.460707 40 H 5.103491 7.185842 2.519625 5.646646 6.187498 41 H 4.193187 4.530799 4.925955 10.705724 4.579118 42 H 7.131744 6.238967 8.278718 14.917979 7.133555 43 H 6.719496 6.099578 7.446000 14.697888 6.984757 44 H 3.257115 3.959034 4.083493 10.970520 4.115810 45 H 2.513537 4.184656 2.758887 9.213835 3.743959 46 H 5.629792 6.947294 2.986556 9.629682 6.653491 47 H 6.630696 7.912298 3.468102 10.536598 7.734311 48 H 6.079514 6.931704 4.176626 11.319180 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363274 8.961937 8.923794 8.915192 9.256442 20 C 7.376888 5.359672 5.278810 4.930374 5.474306 21 C 8.370717 6.405221 6.525331 6.142852 6.763747 22 C 9.248879 7.484372 7.591475 7.340464 7.878835 23 C 9.245319 7.672705 7.624169 7.538419 7.927536 24 C 8.354853 6.826151 6.591794 6.594006 6.867153 25 C 7.378057 5.627188 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080356 4.350369 5.121806 5.095516 30 C 4.360861 4.392173 3.848247 4.420257 4.636861 31 C 3.670340 3.108362 2.562049 3.123349 3.615402 32 H 3.129562 4.454551 5.212136 6.624355 7.623704 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372491 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740312 5.872066 4.948582 5.669583 37 H 8.617709 6.560489 6.818306 6.309481 7.041299 38 H 10.089339 8.347522 8.554448 8.272135 8.857642 39 H 8.600606 7.281830 6.932479 7.069980 7.209774 40 H 6.823177 5.136246 4.616779 4.606909 4.785979 41 H 3.998279 3.821009 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172841 6.060032 43 H 5.011319 5.073072 4.697481 5.095207 5.350197 44 H 2.725010 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826373 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288317 6.759533 27 C 4.869350 7.232394 6.549335 10.522911 7.366375 28 C 6.123721 8.524806 7.901934 11.858092 8.746113 29 C 6.573579 8.983549 8.547984 12.907230 9.543140 30 C 5.868357 8.212476 7.959489 12.726227 9.090405 31 C 4.526734 6.850624 6.606919 11.485188 7.761881 32 H 6.755063 7.924999 7.037811 8.875316 7.129679 33 H 5.723046 7.621154 7.213003 11.279469 8.074440 34 H 2.433736 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067401 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270816 9.758826 6.901154 42 H 7.638103 10.050520 9.624703 13.925176 10.613745 43 H 6.513484 8.772838 8.661213 13.620057 9.866842 44 H 3.380942 5.136982 5.004845 9.877471 6.125020 45 H 2.551099 3.918049 3.530343 8.123066 4.475484 46 H 2.764025 4.794097 4.184391 8.566094 5.079601 47 H 2.689797 4.480953 4.392636 9.427239 5.577714 48 H 3.434259 5.704085 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074296 9.028001 7.919007 6.708071 27 C 8.699061 9.606954 9.361162 8.138776 7.053635 28 C 10.081865 10.990134 10.720321 9.476299 8.415462 29 C 10.842400 11.850328 11.706955 10.517729 9.375580 30 C 10.324185 11.431937 11.451321 10.356724 9.125752 31 C 8.970235 10.101688 10.182168 9.139722 7.877106 32 H 7.909150 8.356761 8.081534 7.312747 6.805677 33 H 9.096048 10.058652 10.111651 9.203623 8.147055 34 H 5.108787 6.001953 5.846319 4.728030 3.535700 35 H 6.800744 8.070118 8.398165 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251519 9.044763 8.667675 7.393273 6.409440 42 H 11.919853 12.916811 12.744673 11.534948 10.414678 43 H 11.054075 12.214040 12.316560 11.267970 10.004387 44 H 7.091754 8.249161 8.559214 7.780408 6.544206 45 H 5.418957 6.519002 6.815079 6.093756 4.902946 46 H 6.434932 7.421304 7.300131 6.144274 4.914791 47 H 6.773294 7.928657 8.083768 7.120464 5.809593 48 H 7.826724 8.928721 8.928243 7.816237 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615726 6.440113 7.206129 7.217656 33 H 3.136283 3.644302 4.053001 4.054679 3.593219 34 H 3.193805 3.608971 4.993718 5.875509 5.632330 35 H 2.760742 4.038475 4.995557 5.051516 4.098469 36 H 7.294991 8.308511 9.595731 10.023721 9.207851 37 H 8.336892 9.143954 10.513541 11.160265 10.517643 38 H 10.053585 10.631705 12.017011 12.847752 12.383272 39 H 8.141672 8.176614 9.460143 10.594219 10.575112 40 H 5.886786 6.115941 7.455481 8.464821 8.307009 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044931 45 H 3.459633 4.486915 5.711446 6.133840 5.429309 46 H 3.321228 3.652119 4.734623 5.440579 5.223454 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925211 4.234871 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948889 0.000000 35 H 2.827375 7.117696 4.776944 3.481404 0.000000 36 H 7.848140 8.728333 8.546209 5.224231 5.204021 37 H 9.140569 8.371154 9.278361 5.638611 6.814370 38 H 11.037109 9.115500 10.903063 7.026462 8.939474 39 H 9.435247 7.361194 9.473832 5.014764 8.079271 40 H 7.117531 6.436894 7.552875 2.747211 5.623712 41 H 3.368710 5.271324 4.201174 3.168949 4.519357 42 H 3.389584 7.988491 4.821698 6.929526 6.058663 43 H 2.135534 8.008324 4.105464 6.553393 4.570354 44 H 2.801739 5.152646 2.686777 3.638923 2.562764 45 H 4.102396 4.592405 3.791100 2.551828 3.022914 46 H 4.247159 7.396639 6.232334 2.647490 3.061983 47 H 4.426497 8.581568 6.823103 3.881605 2.514066 48 H 3.065145 7.872422 5.721175 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807342 10.091250 7.329117 5.426666 42 H 11.086759 12.243462 13.919491 11.570075 9.483821 43 H 9.718845 11.164170 13.134056 11.538732 9.227541 44 H 6.028003 7.105919 9.058791 8.293861 6.098479 45 H 4.823537 5.523766 7.339811 6.663875 4.587490 46 H 5.805576 6.870572 8.446512 6.371682 4.036144 47 H 5.371654 6.958669 8.857626 7.540000 5.153661 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978340 4.523616 0.000000 45 H 4.562908 7.192735 6.079803 1.772980 0.000000 46 H 3.491010 6.396249 6.058942 4.762471 4.400700 47 H 4.892261 6.873388 5.985405 4.909551 4.820883 48 H 3.550015 5.132246 4.546219 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901633058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000032 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000000072 -0.000000414 2 9 0.000000372 0.000000444 0.000000388 3 9 0.000000373 0.000000923 0.000000192 4 8 0.000000012 -0.000000010 0.000000574 5 7 0.000000227 0.000000212 0.000000598 6 7 0.000000119 -0.000000293 0.000000323 7 7 0.000000245 0.000000057 0.000000928 8 7 -0.000000105 -0.000000228 -0.000000099 9 7 -0.000000358 -0.000001334 -0.000000609 10 6 -0.000000016 0.000000061 0.000000904 11 6 0.000000091 0.000000126 0.000000534 12 6 -0.000000226 0.000000005 0.000000395 13 6 0.000000037 0.000000026 -0.000000017 14 6 0.000000045 0.000000480 -0.000000082 15 6 0.000000116 0.000000417 -0.000000422 16 6 0.000000070 0.000000077 -0.000000222 17 6 -0.000000142 -0.000000540 -0.000000215 18 6 -0.000000091 -0.000000325 -0.000000515 19 6 -0.000000341 -0.000001105 -0.000000534 20 6 -0.000000194 -0.000000628 -0.000000280 21 6 -0.000000268 -0.000000838 -0.000000383 22 6 -0.000000451 -0.000000972 -0.000000426 23 6 -0.000000235 -0.000000989 -0.000000627 24 6 -0.000000109 -0.000000754 -0.000000467 25 6 -0.000000241 -0.000000482 -0.000000484 26 6 -0.000000062 0.000000629 0.000000093 27 6 0.000000191 0.000000671 0.000000125 28 6 0.000000276 0.000000811 0.000000452 29 6 0.000000216 0.000001023 0.000000270 30 6 0.000000248 0.000000907 0.000000370 31 6 0.000000203 0.000000604 0.000000586 32 1 0.000000033 -0.000000213 0.000000775 33 1 0.000000173 0.000000338 0.000000742 34 1 0.000000018 0.000000213 -0.000000433 35 1 0.000000045 0.000000310 -0.000000084 36 1 -0.000000205 -0.000000547 -0.000000422 37 1 -0.000000246 -0.000000923 -0.000000409 38 1 -0.000000358 -0.000001222 -0.000000485 39 1 -0.000000234 -0.000000645 -0.000000540 40 1 -0.000000146 -0.000000319 -0.000000393 41 1 0.000000116 0.000000552 0.000000021 42 1 0.000000339 0.000001207 0.000000377 43 1 0.000000301 0.000000993 0.000000457 44 1 0.000000041 0.000000185 0.000000366 45 1 0.000000041 -0.000000171 0.000000234 46 1 -0.000000000 0.000000333 -0.000000408 47 1 0.000000022 0.000000417 -0.000000466 48 1 0.000000103 0.000000588 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000086 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= -2.32D-11 DEPred=-1.96D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.46623550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.106762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003624 10.810993 2.800693 3 9 0 2.378676 9.373282 -0.043548 4 8 0 1.081969 8.428589 4.470358 5 7 0 1.113430 11.198614 5.093699 6 7 0 2.112954 10.926791 5.956976 7 7 0 2.706340 12.604619 4.562061 8 7 0 -0.487935 7.381316 6.489934 9 7 0 3.762715 4.214042 11.975192 10 6 0 3.041602 11.794650 5.598162 11 6 0 1.484731 12.195781 4.270861 12 6 0 -0.111027 10.433433 5.112739 13 6 0 -0.055892 9.193767 4.179898 14 6 0 -1.351452 8.339807 4.376193 15 6 0 -1.360908 7.115043 3.454438 16 6 0 -1.473500 7.892417 5.806012 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694994 11.263837 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114486 6.364917 10.059889 22 6 0 0.815810 5.791396 10.910032 23 6 0 2.015228 5.285474 10.389872 24 6 0 2.268823 5.362956 9.014394 25 6 0 1.328933 5.935814 8.172664 26 6 0 0.064170 9.648491 2.730732 27 6 0 1.180764 9.295839 1.972493 28 6 0 1.292582 9.728444 0.660358 29 6 0 0.325409 10.512473 0.051783 30 6 0 -0.793242 10.871531 0.796051 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993762 11.848191 6.108822 33 1 0 0.841444 12.588987 3.495920 34 1 0 0.910509 7.991738 5.326742 35 1 0 -2.211838 8.971963 4.139197 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028049 6.773266 10.479551 38 1 0 0.624554 5.739800 11.976434 39 1 0 3.197537 4.971936 8.612792 40 1 0 1.520113 5.990015 7.106797 41 1 0 1.956574 8.684918 2.416839 42 1 0 0.447545 10.832054 -0.976959 43 1 0 -1.582532 11.482811 0.372541 44 1 0 -0.939798 11.085922 4.832628 45 1 0 -0.256295 10.108689 6.144611 46 1 0 -0.477087 6.499360 3.636593 47 1 0 -2.252747 6.509399 3.634598 48 1 0 -1.361430 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790536 0.000000 5 N 5.437633 3.888978 5.596784 2.839468 0.000000 6 N 5.918186 5.188617 6.204054 3.084474 1.348401 7 N 7.623486 5.338845 5.635649 4.481765 2.190172 8 N 2.553851 5.260275 7.407549 2.764067 4.368707 9 N 9.343695 12.686286 13.152317 9.015062 10.156668 10 C 7.200607 5.852155 6.175061 4.054932 2.080286 11 C 6.592683 4.030837 5.232568 3.793909 1.345090 12 C 4.083427 3.011649 5.823215 2.419771 1.444008 13 C 4.031020 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002381 5.875035 2.436860 3.842295 15 C 3.713122 3.807954 5.596431 2.953836 5.048275 16 C 1.735386 4.222683 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522846 4.978927 5.913621 18 C 2.540977 6.344312 8.776019 4.075630 5.330352 19 C 8.184338 11.569829 12.251703 7.980689 9.156942 20 C 3.980199 7.628676 9.475726 4.753259 6.040097 21 C 4.696307 8.719654 10.832616 6.077262 7.038143 22 C 6.070202 9.945197 11.629848 6.963838 7.947095 23 C 6.760150 10.211668 11.211535 6.766889 7.989237 24 C 6.292577 9.302956 9.906619 5.608475 7.124723 25 C 4.977727 7.983194 8.967959 4.470122 6.101109 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417999 3.622421 2.346361 2.645980 3.656092 28 C 7.587221 4.076508 1.342097 4.031138 4.674184 29 C 7.832236 3.615248 2.350053 4.943557 5.149047 30 C 6.917965 2.342494 3.607040 4.794258 4.712977 31 C 5.597731 1.353304 4.065544 3.683144 3.682950 32 H 7.984183 6.927347 6.825345 4.780877 3.122297 33 H 6.780888 3.426224 5.023114 4.279754 2.135418 34 H 4.107567 4.777164 5.736218 0.976541 3.221729 35 H 2.841472 2.284070 6.223282 3.354712 4.114177 36 H 2.448494 7.238957 10.602547 6.042806 6.837496 37 H 4.420316 8.730398 11.362283 6.580477 7.292259 38 H 6.767611 10.808262 12.679081 7.986238 8.798278 39 H 7.118224 9.743057 9.745492 5.795157 7.449768 40 H 4.921009 7.362138 7.956824 3.617931 5.598880 41 H 6.556374 4.511176 2.589501 2.246682 3.767644 42 H 8.865997 4.503258 2.593942 5.987687 6.118060 43 H 7.358192 2.554326 4.507151 5.763674 5.444108 44 H 4.150893 2.309993 6.141864 3.358601 2.072825 45 H 3.490245 3.837730 6.765886 2.723382 2.041690 46 H 4.206332 4.649648 5.473413 2.616820 5.170676 47 H 3.463860 4.388755 6.571199 3.937273 5.953894 48 H 4.608618 3.471175 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165241 11.245988 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932378 0.000000 11 C 2.201813 1.320710 5.656391 11.324932 2.084822 12 C 2.429451 3.599285 3.369591 10.038923 3.468086 13 C 3.296252 4.405665 2.967812 10.007299 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732351 6.921328 3.169735 10.357151 6.773210 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012184 8.027281 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230968 10.370658 6.482978 1.162281 9.083439 20 C 5.612497 7.850211 2.461056 5.390269 6.832286 21 C 6.527334 8.781632 3.730564 4.829838 7.703889 22 C 7.251733 9.502150 4.874922 3.508114 8.319205 23 C 7.175275 9.381413 5.086049 2.591316 8.147595 24 C 6.350461 8.512131 4.248104 3.509707 7.323559 25 C 5.516686 7.707573 2.867414 4.831875 6.624746 26 C 4.029916 4.367324 4.424535 11.343391 4.657602 27 C 4.405120 4.470041 5.182396 11.512824 4.780402 28 C 5.492104 5.049196 6.531707 12.827145 5.631179 29 C 6.183711 5.512578 7.205239 13.915926 6.307457 30 C 5.923190 5.425265 6.685441 13.785938 6.214374 31 C 4.914950 4.873029 5.359981 12.565630 5.439399 32 H 2.099875 2.149909 6.339071 9.630572 1.081780 33 H 3.230547 2.148194 6.152333 12.270762 3.145011 34 H 3.233822 5.008834 1.918665 8.161369 4.367764 35 H 5.082274 6.128905 3.320838 10.942391 6.139607 36 H 6.881000 8.917281 3.349076 7.712243 8.181613 37 H 6.897200 9.108624 4.071669 5.633649 8.099650 38 H 8.084188 10.316613 5.833857 3.489412 9.120619 39 H 6.609840 8.654916 4.888184 3.492787 7.460680 40 H 5.103460 7.185805 2.519622 5.646646 6.187462 41 H 4.193212 4.530804 4.925963 10.705746 4.579142 42 H 7.131761 6.238981 8.278720 14.917998 7.133578 43 H 6.719501 6.099586 7.445999 14.697897 6.984767 44 H 3.257112 3.959037 4.083497 10.970533 4.115810 45 H 2.513531 4.184655 2.758889 9.213847 3.743955 46 H 5.629800 6.947294 2.986557 9.629685 6.653498 47 H 6.630697 7.912297 3.468105 10.536601 7.734313 48 H 6.079518 6.931704 4.176628 11.319183 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519399 1.503142 2.479291 17 C 7.204865 4.782274 4.812770 3.912265 4.670023 18 C 6.663252 4.379517 4.266004 3.667916 4.343603 19 C 10.363282 8.961949 8.923803 8.915196 9.256445 20 C 7.376894 5.359682 5.278817 4.930376 5.474306 21 C 8.370742 6.405243 6.525345 6.142856 6.763745 22 C 9.248902 7.484393 7.591489 7.340468 7.878834 23 C 9.245326 7.672716 7.624177 7.538423 7.927538 24 C 8.354843 6.826151 6.591796 6.594008 6.867159 25 C 7.378044 5.627185 5.336121 5.232288 5.557651 26 C 3.298283 2.514117 1.523572 2.534597 2.995490 27 C 3.712755 3.581060 2.532267 3.619929 3.662258 28 C 4.377260 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121803 5.095514 30 C 4.360860 4.392168 3.848246 4.420254 4.636860 31 C 3.670338 3.108356 2.562046 3.123346 3.615402 32 H 3.129562 4.454550 5.212141 6.624355 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738080 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872070 4.948581 5.669578 37 H 8.617747 6.560520 6.818324 6.309487 7.041294 38 H 10.089373 8.347549 8.554465 8.272140 8.857639 39 H 8.600582 7.281821 6.932476 7.069981 7.209782 40 H 6.823145 5.136229 4.616769 4.606908 4.785990 41 H 3.998274 3.821015 2.723477 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060030 43 H 5.011320 5.073066 4.697479 5.095203 5.350196 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402183 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240982 5.751543 10.288328 6.759539 27 C 4.869351 7.232397 6.549341 10.522928 7.366386 28 C 6.123720 8.524808 7.901940 11.858111 8.746123 29 C 6.573577 8.983548 8.547986 12.907245 9.543147 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850622 6.606919 11.485195 7.761883 32 H 6.755057 7.924996 7.037808 8.875321 7.129679 33 H 5.723046 7.621166 7.213009 11.279477 8.074448 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118687 4.260686 4.329978 9.798065 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886712 7.129849 6.270825 9.758846 6.901168 42 H 7.638100 10.050519 9.624706 13.925192 10.613753 43 H 6.513479 8.772833 8.661211 13.620065 9.866843 44 H 3.380945 5.136992 5.004854 9.877483 6.125030 45 H 2.551097 3.918057 3.530350 8.123078 4.475494 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689796 4.480946 4.392633 9.427242 5.577713 48 H 3.434259 5.704082 5.399930 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074310 9.028011 7.919010 6.708072 27 C 8.699078 9.606972 9.361176 8.138784 7.053641 28 C 10.081881 10.990153 10.720337 9.476309 8.415468 29 C 10.842413 11.850343 11.706968 10.517737 9.375585 30 C 10.324194 11.431948 11.451329 10.356727 9.125752 31 C 8.970243 10.101697 10.182173 9.139722 7.877104 32 H 7.909168 8.356780 8.081537 7.312731 6.805658 33 H 9.096073 10.058676 10.111659 9.203613 8.147043 34 H 5.108801 6.001966 5.846328 4.728032 3.535700 35 H 6.800748 8.070122 8.398168 7.541141 6.166370 36 H 2.928611 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251540 9.044786 8.667694 7.393285 6.409449 42 H 11.919867 12.916827 12.744686 11.534957 10.414683 43 H 11.054081 12.214048 12.316565 11.267971 10.004385 44 H 7.091777 8.249183 8.559226 7.780409 6.544204 45 H 5.418980 6.519023 6.815091 6.093755 4.902942 46 H 6.434927 7.421301 7.300132 6.144281 4.914798 47 H 6.773286 7.928651 8.083770 7.120473 5.809602 48 H 7.826723 8.928721 8.928246 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615752 6.440144 7.206156 7.217673 33 H 3.136269 3.644282 4.052979 4.054662 3.593208 34 H 3.193805 3.608976 4.993722 5.875512 5.632330 35 H 2.760739 4.038472 4.995552 5.051510 4.098463 36 H 7.294992 8.308514 9.595732 10.023719 9.207847 37 H 8.336910 9.143974 10.513560 11.160281 10.517656 38 H 10.053602 10.631727 12.017034 12.847770 12.383286 39 H 8.141671 8.176618 9.460149 10.594223 10.575112 40 H 5.886779 6.115938 7.455480 8.464819 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978561 4.044922 45 H 3.459632 4.486918 5.711447 6.133839 5.429303 46 H 3.321231 3.652123 4.734626 5.440583 5.223458 47 H 4.004869 4.723965 5.637172 5.958863 5.405155 48 H 2.663112 3.187375 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948877 0.000000 35 H 2.827371 7.117695 4.776945 3.481402 0.000000 36 H 7.848137 8.728331 8.546224 5.224234 5.204019 37 H 9.140581 8.371185 9.278401 5.638628 6.814376 38 H 11.037122 9.115530 10.903097 7.026478 8.939479 39 H 9.435244 7.361164 9.473808 5.014761 8.079271 40 H 7.117523 6.436856 7.552844 2.747200 5.623711 41 H 3.368710 5.271354 4.201153 3.168957 4.519356 42 H 3.389585 7.988522 4.821682 6.929530 6.058656 43 H 2.135534 8.008338 4.105457 6.553392 4.570348 44 H 2.801731 5.152644 2.686785 3.638923 2.562763 45 H 4.102389 4.592400 3.791105 2.551827 3.022909 46 H 4.247162 7.396649 6.232325 2.647494 3.061983 47 H 4.426494 8.581571 6.823096 3.881607 2.514064 48 H 3.065147 7.872430 5.721164 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306546 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206866 8.807367 10.091276 7.329125 5.426666 42 H 11.086756 12.243479 13.919511 11.570081 9.483820 43 H 9.718838 11.164180 13.134067 11.538730 9.227535 44 H 6.028014 7.105951 9.058818 8.293855 6.098465 45 H 4.823546 5.523799 7.339840 6.663866 4.587472 46 H 5.805569 6.870565 8.446507 6.371691 4.036156 47 H 5.371646 6.958656 8.857616 7.540014 5.153678 48 H 6.700747 8.106606 9.918251 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978333 4.523605 0.000000 45 H 4.562916 7.192733 6.079795 1.772981 0.000000 46 H 3.491013 6.396253 6.058946 4.762474 4.400700 47 H 4.892259 6.873382 5.985401 4.909550 4.820879 48 H 3.550008 5.132242 4.546221 4.414333 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897535377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 757. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 -0.000000207 -0.000000140 2 9 0.000000026 0.000000630 0.000000222 3 9 0.000000192 0.000000997 0.000000294 4 8 0.000000077 0.000000334 -0.000000465 5 7 -0.000000014 -0.000000078 0.000000467 6 7 -0.000000052 -0.000000039 0.000000638 7 7 0.000000090 0.000000114 0.000000863 8 7 0.000000033 -0.000000170 -0.000000317 9 7 -0.000000445 -0.000001232 -0.000000686 10 6 0.000000192 -0.000000126 0.000000561 11 6 0.000000180 0.000000256 0.000000886 12 6 0.000000233 0.000000169 0.000000299 13 6 0.000000061 0.000000372 0.000000211 14 6 0.000000036 0.000000080 -0.000000169 15 6 0.000000013 0.000000383 -0.000000265 16 6 -0.000000185 -0.000000074 -0.000000179 17 6 -0.000000131 -0.000000322 -0.000000436 18 6 -0.000000205 -0.000000430 -0.000000216 19 6 -0.000000194 -0.000001276 -0.000000459 20 6 -0.000000190 -0.000000573 -0.000000456 21 6 -0.000000267 -0.000000817 -0.000000487 22 6 -0.000000366 -0.000000973 -0.000000479 23 6 -0.000000384 -0.000000891 -0.000000521 24 6 -0.000000297 -0.000000669 -0.000000649 25 6 -0.000000196 -0.000000536 -0.000000410 26 6 0.000000337 0.000000405 0.000000307 27 6 0.000000170 0.000000588 0.000000223 28 6 0.000000228 0.000000899 0.000000150 29 6 0.000000329 0.000000984 0.000000457 30 6 0.000000295 0.000000870 0.000000376 31 6 0.000000151 0.000000709 0.000000103 32 1 0.000000064 -0.000000216 0.000000776 33 1 0.000000187 0.000000354 0.000000804 34 1 -0.000000011 -0.000000158 0.000000198 35 1 0.000000069 0.000000284 0.000000028 36 1 -0.000000175 -0.000000574 -0.000000417 37 1 -0.000000258 -0.000000872 -0.000000362 38 1 -0.000000343 -0.000001196 -0.000000475 39 1 -0.000000203 -0.000000684 -0.000000522 40 1 -0.000000126 -0.000000360 -0.000000424 41 1 0.000000174 0.000000484 0.000000172 42 1 0.000000349 0.000001170 0.000000474 43 1 0.000000304 0.000000976 0.000000464 44 1 0.000000126 0.000000112 0.000000463 45 1 -0.000000007 -0.000000086 0.000000293 46 1 0.000000058 0.000000366 -0.000000410 47 1 0.000000043 0.000000393 -0.000000502 48 1 0.000000115 0.000000628 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000082 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= 8.64D-12 DEPred=-1.11D-11 R=-7.81D-01 Trust test=-7.81D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.30994103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 -0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56697 -0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00002 0.00002 -0.61695 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 -0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03480 -0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99498 0.00000 0.00000 0.00001 0.00001 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00001 -0.00001 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00001 -0.00001 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00001 -0.00001 2.06729 D51 -1.05777 -0.00000 0.00000 -0.00001 -0.00001 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 -0.00000 0.00000 -0.00000 -0.00000 3.10116 D56 -1.09039 -0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96334 0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98909 0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 0.00000 0.00000 -0.00000 -0.00000 1.34190 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87532 -0.00000 0.00000 -0.00003 -0.00003 2.87530 D74 -0.26786 -0.00000 0.00000 -0.00003 -0.00003 -0.26789 D75 -0.28249 -0.00000 0.00000 -0.00003 -0.00003 -0.28252 D76 2.85751 -0.00000 0.00000 -0.00003 -0.00003 2.85748 D77 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00735 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.720388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974928 6.691585 2 9 0 -2.003628 10.810987 2.800684 3 9 0 2.378697 9.373296 -0.043529 4 8 0 1.081965 8.428583 4.470357 5 7 0 1.113421 11.198612 5.093705 6 7 0 2.112958 10.926780 5.956965 7 7 0 2.706319 12.604631 4.562067 8 7 0 -0.487940 7.381308 6.489929 9 7 0 3.762722 4.214049 11.975184 10 6 0 3.041599 11.794646 5.598150 11 6 0 1.484707 12.195794 4.270878 12 6 0 -0.111032 10.433425 5.112745 13 6 0 -0.055896 9.193763 4.179900 14 6 0 -1.351456 8.339800 4.376190 15 6 0 -1.360908 7.115038 3.454433 16 6 0 -1.473507 7.892409 5.806008 17 6 0 -2.183348 7.278046 8.048580 18 6 0 -0.863627 7.033491 7.768708 19 6 0 2.979420 4.694999 11.263830 20 6 0 0.123862 6.440387 8.680170 21 6 0 -0.114468 6.364952 10.059890 22 6 0 0.815829 5.791433 10.910032 23 6 0 2.015231 5.285478 10.389866 24 6 0 2.268807 5.362925 9.014383 25 6 0 1.328916 5.935780 8.172654 26 6 0 0.064171 9.648491 2.730736 27 6 0 1.180772 9.295844 1.972504 28 6 0 1.292597 9.728452 0.660371 29 6 0 0.325426 10.512479 0.051790 30 6 0 -0.793232 10.871532 0.796051 31 6 0 -0.902960 10.438552 2.106961 32 1 0 3.993765 11.848183 6.108798 33 1 0 0.841409 12.589010 3.495952 34 1 0 0.910506 7.991730 5.326742 35 1 0 -2.211843 8.971956 4.139194 36 1 0 -2.733397 7.070413 8.955203 37 1 0 -1.028018 6.773329 10.479555 38 1 0 0.624587 5.739865 11.976438 39 1 0 3.197508 4.971878 8.612777 40 1 0 1.520082 5.989956 7.106782 41 1 0 1.956580 8.684925 2.416854 42 1 0 0.447569 10.832063 -0.976950 43 1 0 -1.582521 11.482810 0.372537 44 1 0 -0.939806 11.085913 4.832637 45 1 0 -0.256298 10.108679 6.144617 46 1 0 -0.477084 6.499358 3.636587 47 1 0 -2.252744 6.509390 3.634589 48 1 0 -1.361429 7.422664 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240818 4.790529 0.000000 5 N 5.437629 3.888983 5.596773 2.839473 0.000000 6 N 5.918190 5.188622 6.204020 3.084467 1.348401 7 N 7.623482 5.338842 5.635635 4.481776 2.190172 8 N 2.553851 5.260279 7.407543 2.764065 4.368708 9 N 9.343694 12.686285 13.152293 9.015053 10.156656 10 C 7.200609 5.852155 6.175024 4.054931 2.080287 11 C 6.592674 4.030837 5.232573 3.793925 1.345090 12 C 4.083422 3.011661 5.823211 2.419772 1.444008 13 C 4.031019 2.882934 4.878199 1.401639 2.494346 14 C 2.844879 3.002385 5.875037 2.436860 3.842298 15 C 3.713129 3.807954 5.596437 2.953833 5.048276 16 C 1.735386 4.222689 7.158881 2.932896 4.257998 17 C 1.713459 6.328854 9.522844 4.978924 5.913612 18 C 2.540977 6.344315 8.776012 4.075626 5.330346 19 C 8.184337 11.569829 12.251682 7.980681 9.156931 20 C 3.980199 7.628678 9.475715 4.753253 6.040089 21 C 4.696307 8.719646 10.832593 6.077245 7.038109 22 C 6.070202 9.945189 11.629824 6.963821 7.947063 23 C 6.760149 10.211668 11.211516 6.766881 7.989227 24 C 6.292574 9.302964 9.906610 5.608478 7.124737 25 C 4.977725 7.983204 8.967955 4.470129 6.101128 26 C 5.258974 2.373201 3.623438 2.355921 3.014535 27 C 6.418000 3.622422 2.346361 2.645974 3.656085 28 C 7.587224 4.076509 1.342097 4.031131 4.674176 29 C 7.832242 3.615248 2.350053 4.943552 5.149040 30 C 6.917971 2.342494 3.607040 4.794255 4.712975 31 C 5.597735 1.353304 4.065544 3.683143 3.682950 32 H 7.984189 6.927346 6.825295 4.780871 3.122297 33 H 6.780873 3.426222 5.023146 4.279776 2.135418 34 H 4.107567 4.777170 5.736211 0.976542 3.221734 35 H 2.841473 2.284075 6.223287 3.354712 4.114179 36 H 2.448495 7.238962 10.602545 6.042802 6.837486 37 H 4.420317 8.730382 11.362255 6.580452 7.292207 38 H 6.767612 10.808250 12.679051 7.986216 8.798233 39 H 7.118222 9.743072 9.745489 5.795169 7.449799 40 H 4.921006 7.362157 7.956831 3.617953 5.598924 41 H 6.556372 4.511177 2.589502 2.246672 3.767634 42 H 8.866004 4.503257 2.593942 5.987682 6.118052 43 H 7.358200 2.554325 4.507150 5.763672 5.444107 44 H 4.150883 2.310008 6.141866 3.358602 2.072824 45 H 3.490241 3.837745 6.765880 2.723383 2.041691 46 H 4.206340 4.649647 5.473413 2.616814 5.170675 47 H 3.463871 4.388758 6.571206 3.937269 5.953896 48 H 4.608624 3.471171 4.877815 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165230 11.245984 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932372 0.000000 11 C 2.201813 1.320710 5.656394 11.324925 2.084822 12 C 2.429452 3.599285 3.369587 10.038908 3.468086 13 C 3.296246 4.405668 2.967809 10.007290 4.286082 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921331 3.169733 10.357148 6.773206 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012184 8.027274 2.305312 7.756419 7.328325 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230958 10.370656 6.482976 1.162281 9.083435 20 C 5.612493 7.850208 2.461055 5.390268 6.832286 21 C 6.527304 8.781600 3.730561 4.829838 7.703860 22 C 7.251704 9.502120 4.874918 3.508114 8.319177 23 C 7.175267 9.381410 5.086047 2.591316 8.147591 24 C 6.350479 8.512158 4.248105 3.509706 7.323584 25 C 5.516709 7.707603 2.867416 4.831874 6.624776 26 C 4.029902 4.367320 4.424532 11.343380 4.657588 27 C 4.405094 4.470034 5.182391 11.512807 4.780377 28 C 5.492076 5.049183 6.531703 12.827126 5.631148 29 C 6.183689 5.512563 7.205236 13.915910 6.307429 30 C 5.923177 5.425252 6.685440 13.785928 6.214356 31 C 4.914942 4.873022 5.359981 12.565622 5.439388 32 H 2.099875 2.149909 6.339078 9.630569 1.081780 33 H 3.230547 2.148194 6.152335 12.270755 3.145010 34 H 3.233820 5.008845 1.918664 8.161360 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.881000 8.917272 3.349076 7.712241 8.181611 37 H 6.897152 9.108569 4.071663 5.633649 8.099600 38 H 8.084144 10.316565 5.833852 3.489413 9.120574 39 H 6.609875 8.654966 4.888187 3.492786 7.460727 40 H 5.103510 7.185866 2.519627 5.646646 6.187521 41 H 4.193180 4.530800 4.925955 10.705725 4.579113 42 H 7.131737 6.238963 8.278718 14.917980 7.133548 43 H 6.719492 6.099573 7.446000 14.697888 6.984752 44 H 3.257116 3.959033 4.083491 10.970517 4.115811 45 H 2.513539 4.184656 2.758886 9.213832 3.743960 46 H 5.629790 6.947296 2.986556 9.629683 6.653490 47 H 6.630695 7.912299 3.468103 10.536600 7.734311 48 H 6.079511 6.931705 4.176626 11.319180 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787860 2.542525 1.564052 0.000000 15 C 5.880322 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812765 3.912265 4.670029 18 C 6.663246 4.379508 4.265999 3.667915 4.343605 19 C 10.363275 8.961935 8.923794 8.915193 9.256443 20 C 7.376887 5.359669 5.278809 4.930374 5.474306 21 C 8.370707 6.405211 6.525326 6.142851 6.763749 22 C 9.248870 7.484364 7.591471 7.340463 7.878837 23 C 9.245320 7.672703 7.624168 7.538419 7.927537 24 C 8.354864 6.826155 6.591797 6.594007 6.867152 25 C 7.378068 5.627193 5.336125 5.232288 5.557644 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712763 3.581056 2.532265 3.619931 3.662262 28 C 4.377264 4.721314 3.806759 4.767251 4.655942 29 C 4.688090 5.080355 4.350369 5.121806 5.095518 30 C 4.360860 4.392173 3.848247 4.420257 4.636863 31 C 3.670340 3.108362 2.562049 3.123349 3.615403 32 H 3.129561 4.454551 5.212135 6.624355 7.623702 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372494 2.655412 1.921994 2.478139 3.071392 35 H 4.906624 2.738084 2.167709 1.093643 2.154328 36 H 8.124336 5.740308 5.872065 4.948582 5.669585 37 H 8.617690 6.560474 6.818297 6.309478 7.041301 38 H 10.089325 8.347510 8.554442 8.272133 8.857644 39 H 8.600624 7.281838 6.932485 7.069982 7.209772 40 H 6.823198 5.136257 4.616788 4.606911 4.785976 41 H 3.998283 3.821008 2.723473 3.860208 3.814031 42 H 5.520427 6.128241 5.434207 6.172841 6.060034 43 H 5.011317 5.073072 4.697482 5.095207 5.350198 44 H 2.725009 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708495 3.511319 2.170873 1.092995 48 H 5.861869 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501539 3.716230 1.402183 22 C 5.975468 4.403747 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288317 6.759532 27 C 4.869351 7.232393 6.549335 10.522912 7.366376 28 C 6.123721 8.524806 7.901935 11.858093 8.746113 29 C 6.573580 8.983549 8.547983 12.907231 9.543140 30 C 5.868357 8.212475 7.959488 12.726227 9.090404 31 C 4.526734 6.850623 6.606918 11.485188 7.761880 32 H 6.755064 7.925000 7.037813 8.875319 7.129682 33 H 5.723046 7.621149 7.213001 11.279470 8.074439 34 H 2.433737 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826266 2.738460 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646853 2.672975 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270816 9.758827 6.901155 42 H 7.638103 10.050520 9.624703 13.925176 10.613745 43 H 6.513484 8.772837 8.661212 13.620057 9.866841 44 H 3.380940 5.136977 5.004841 9.877467 6.125016 45 H 2.551099 3.918045 3.530340 8.123063 4.475480 46 H 2.764025 4.794098 4.184392 8.566095 5.079601 47 H 2.689797 4.480956 4.392637 9.427241 5.577715 48 H 3.434259 5.704087 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033060 9.074293 9.028001 7.919010 6.708075 27 C 8.699057 9.606951 9.361162 8.138780 7.053640 28 C 10.081861 10.990131 10.720322 9.476304 8.415466 29 C 10.842396 11.850325 11.706955 10.517733 9.375585 30 C 10.324180 11.431933 11.451321 10.356728 9.125756 31 C 8.970230 10.101684 10.182167 9.139725 7.877109 32 H 7.909142 8.356754 8.081537 7.312761 6.805690 33 H 9.096037 10.058643 10.111652 9.203633 8.147065 34 H 5.108784 6.001950 5.846319 4.728033 3.535705 35 H 6.800742 8.070116 8.398165 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251516 9.044760 8.667676 7.393278 6.409445 42 H 11.919849 12.916808 12.744673 11.534952 10.414682 43 H 11.054070 12.214035 12.316559 11.267973 10.004390 44 H 7.091744 8.249152 8.559210 7.780411 6.544209 45 H 5.418946 6.518992 6.815076 6.093759 4.902950 46 H 6.434934 7.421306 7.300131 6.144273 4.914789 47 H 6.773298 7.928661 8.083769 7.120462 5.809590 48 H 7.826726 8.928723 8.928244 7.816236 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615719 6.440103 7.206120 7.217650 33 H 3.136288 3.644311 4.053009 4.054685 3.593222 34 H 3.193805 3.608971 4.993717 5.875509 5.632330 35 H 2.760742 4.038475 4.995558 5.051516 4.098469 36 H 7.294990 8.308511 9.595731 10.023721 9.207850 37 H 8.336885 9.143947 10.513534 11.160257 10.517635 38 H 10.053579 10.631699 12.017006 12.847746 12.383266 39 H 8.141679 8.176622 9.460151 10.594226 10.575118 40 H 5.886794 6.115950 7.455489 8.464829 8.307017 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978568 4.044931 45 H 3.459633 4.486914 5.711445 6.133840 5.429309 46 H 3.321229 3.652121 4.734625 5.440582 5.223456 47 H 4.004872 4.723969 5.637178 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234873 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479173 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999033 4.948894 0.000000 35 H 2.827375 7.117696 4.776943 3.481404 0.000000 36 H 7.848139 8.728334 8.546202 5.224231 5.204021 37 H 9.140560 8.371139 9.278341 5.638605 6.814366 38 H 11.037103 9.115487 10.903048 7.026458 8.939471 39 H 9.435253 7.361216 9.473849 5.014770 8.079273 40 H 7.117538 6.436917 7.552894 2.747222 5.623715 41 H 3.368710 5.271317 4.201183 3.168949 4.519357 42 H 3.389584 7.988482 4.821703 6.929526 6.058663 43 H 2.135534 8.008318 4.105464 6.553393 4.570354 44 H 2.801740 5.152647 2.686774 3.638923 2.562764 45 H 4.102396 4.592406 3.791099 2.551828 3.022915 46 H 4.247160 7.396637 6.232340 2.647489 3.061983 47 H 4.426497 8.581567 6.823106 3.881605 2.514066 48 H 3.065147 7.872419 5.721180 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306562 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761946 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807336 10.091245 7.329125 5.426676 42 H 11.086759 12.243455 13.919486 11.570082 9.483829 43 H 9.718844 11.164162 13.134050 11.538738 9.227548 44 H 6.027998 7.105902 9.058777 8.293868 6.098489 45 H 4.823534 5.523749 7.339798 6.663882 4.587502 46 H 5.805577 6.870575 8.446516 6.371679 4.036139 47 H 5.371657 6.958676 8.857632 7.539996 5.153654 48 H 6.700753 8.106611 9.918255 8.081826 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978340 4.523616 0.000000 45 H 4.562907 7.192735 6.079803 1.772980 0.000000 46 H 3.491012 6.396252 6.058944 4.762471 4.400700 47 H 4.892263 6.873390 5.985406 4.909550 4.820883 48 H 3.550015 5.132248 4.546221 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902018583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000031 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3412 3299. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000000057 -0.000000439 2 9 0.000000346 0.000000455 0.000000421 3 9 0.000000352 0.000000929 0.000000202 4 8 0.000000014 0.000000003 0.000000570 5 7 0.000000270 0.000000255 0.000000560 6 7 0.000000072 -0.000000298 0.000000343 7 7 0.000000194 0.000000104 0.000000850 8 7 -0.000000153 -0.000000222 -0.000000083 9 7 -0.000000342 -0.000001349 -0.000000594 10 6 -0.000000015 0.000000014 0.000000944 11 6 0.000000083 0.000000092 0.000000551 12 6 -0.000000231 -0.000000000 0.000000395 13 6 0.000000038 0.000000055 -0.000000037 14 6 0.000000053 0.000000460 -0.000000057 15 6 0.000000120 0.000000428 -0.000000428 16 6 0.000000050 0.000000085 -0.000000229 17 6 -0.000000111 -0.000000561 -0.000000190 18 6 -0.000000046 -0.000000324 -0.000000523 19 6 -0.000000464 -0.000001019 -0.000000647 20 6 -0.000000184 -0.000000624 -0.000000348 21 6 -0.000000227 -0.000000861 -0.000000356 22 6 -0.000000330 -0.000001030 -0.000000441 23 6 -0.000000245 -0.000000990 -0.000000626 24 6 -0.000000140 -0.000000757 -0.000000361 25 6 -0.000000244 -0.000000485 -0.000000437 26 6 -0.000000075 0.000000621 0.000000104 27 6 0.000000173 0.000000680 0.000000130 28 6 0.000000275 0.000000825 0.000000405 29 6 0.000000232 0.000001012 0.000000276 30 6 0.000000254 0.000000913 0.000000351 31 6 0.000000259 0.000000569 0.000000565 32 1 0.000000056 -0.000000206 0.000000786 33 1 0.000000202 0.000000327 0.000000766 34 1 0.000000006 0.000000195 -0.000000396 35 1 0.000000056 0.000000311 -0.000000087 36 1 -0.000000228 -0.000000552 -0.000000411 37 1 -0.000000273 -0.000000916 -0.000000397 38 1 -0.000000361 -0.000001222 -0.000000518 39 1 -0.000000249 -0.000000633 -0.000000536 40 1 -0.000000139 -0.000000318 -0.000000396 41 1 0.000000115 0.000000553 0.000000021 42 1 0.000000336 0.000001203 0.000000390 43 1 0.000000301 0.000000994 0.000000454 44 1 0.000000056 0.000000181 0.000000382 45 1 0.000000048 -0.000000172 0.000000214 46 1 -0.000000003 0.000000334 -0.000000411 47 1 0.000000020 0.000000413 -0.000000468 48 1 0.000000103 0.000000584 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001349 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000088 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= -2.23D-11 DEPred=-1.72D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.76111169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.499014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974933 6.691585 2 9 0 -2.003624 10.810992 2.800694 3 9 0 2.378677 9.373284 -0.043548 4 8 0 1.081970 8.428589 4.470358 5 7 0 1.113429 11.198614 5.093698 6 7 0 2.112954 10.926792 5.956974 7 7 0 2.706336 12.604623 4.562061 8 7 0 -0.487934 7.381315 6.489934 9 7 0 3.762714 4.214039 11.975192 10 6 0 3.041601 11.794653 5.598161 11 6 0 1.484727 12.195783 4.270862 12 6 0 -0.111028 10.433432 5.112739 13 6 0 -0.055892 9.193767 4.179898 14 6 0 -1.351451 8.339805 4.376192 15 6 0 -1.360907 7.115042 3.454438 16 6 0 -1.473499 7.892417 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979415 4.694992 11.263838 20 6 0 0.123863 6.440386 8.680175 21 6 0 -0.114483 6.364922 10.059890 22 6 0 0.815812 5.791401 10.910033 23 6 0 2.015228 5.285473 10.389872 24 6 0 2.268820 5.362949 9.014393 25 6 0 1.328930 5.935807 8.172664 26 6 0 0.064171 9.648491 2.730732 27 6 0 1.180765 9.295840 1.972493 28 6 0 1.292583 9.728445 0.660359 29 6 0 0.325409 10.512474 0.051783 30 6 0 -0.793242 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993761 11.848195 6.108820 33 1 0 0.841439 12.588990 3.495922 34 1 0 0.910510 7.991738 5.326742 35 1 0 -2.211838 8.971961 4.139196 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028044 6.773276 10.479552 38 1 0 0.624558 5.739810 11.976435 39 1 0 3.197531 4.971923 8.612791 40 1 0 1.520109 5.990004 7.106795 41 1 0 1.956575 8.684919 2.416838 42 1 0 0.447546 10.832056 -0.976959 43 1 0 -1.582532 11.482811 0.372542 44 1 0 -0.939799 11.085921 4.832628 45 1 0 -0.256295 10.108688 6.144611 46 1 0 -0.477085 6.499358 3.636593 47 1 0 -2.252745 6.509397 3.634597 48 1 0 -1.361428 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790537 0.000000 5 N 5.437632 3.888976 5.596783 2.839469 0.000000 6 N 5.918185 5.188616 6.204052 3.084473 1.348401 7 N 7.623484 5.338843 5.635650 4.481767 2.190172 8 N 2.553851 5.260275 7.407549 2.764068 4.368708 9 N 9.343695 12.686287 13.152318 9.015063 10.156671 10 C 7.200606 5.852153 6.175060 4.054932 2.080286 11 C 6.592680 4.030835 5.232569 3.793911 1.345090 12 C 4.083425 3.011648 5.823215 2.419771 1.444008 13 C 4.031019 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002381 5.875035 2.436860 3.842295 15 C 3.713123 3.807954 5.596432 2.953836 5.048275 16 C 1.735385 4.222683 7.158881 2.932895 4.257996 17 C 1.713459 6.328848 9.522847 4.978927 5.913620 18 C 2.540977 6.344311 8.776019 4.075630 5.330352 19 C 8.184338 11.569829 12.251705 7.980690 9.156945 20 C 3.980199 7.628676 9.475727 4.753260 6.040098 21 C 4.696307 8.719652 10.832615 6.077260 7.038139 22 C 6.070202 9.945195 11.629848 6.963836 7.947092 23 C 6.760150 10.211668 11.211536 6.766890 7.989239 24 C 6.292576 9.302958 9.906622 5.608478 7.124730 25 C 4.977727 7.983195 8.967962 4.470126 6.101116 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645980 3.656092 28 C 7.587220 4.076508 1.342097 4.031138 4.674184 29 C 7.832236 3.615248 2.350053 4.943558 5.149046 30 C 6.917964 2.342494 3.607040 4.794258 4.712976 31 C 5.597730 1.353304 4.065544 3.683144 3.682949 32 H 7.984183 6.927345 6.825343 4.780877 3.122297 33 H 6.780885 3.426222 5.023117 4.279756 2.135418 34 H 4.107566 4.777164 5.736218 0.976541 3.221730 35 H 2.841471 2.284070 6.223282 3.354712 4.114177 36 H 2.448494 7.238955 10.602547 6.042805 6.837495 37 H 4.420316 8.730393 11.362280 6.580474 7.292252 38 H 6.767612 10.808259 12.679080 7.986236 8.798273 39 H 7.118224 9.743060 9.745497 5.795162 7.449778 40 H 4.921008 7.362142 7.956829 3.617937 5.598890 41 H 6.556374 4.511176 2.589501 2.246682 3.767644 42 H 8.865996 4.503258 2.593943 5.987688 6.118059 43 H 7.358191 2.554326 4.507151 5.763674 5.444106 44 H 4.150890 2.309993 6.141865 3.358601 2.072825 45 H 3.490244 3.837730 6.765885 2.723382 2.041690 46 H 4.206333 4.649649 5.473414 2.616820 5.170677 47 H 3.463862 4.388755 6.571200 3.937273 5.953894 48 H 4.608619 3.471176 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165244 11.245992 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932383 0.000000 11 C 2.201813 1.320710 5.656392 11.324936 2.084822 12 C 2.429451 3.599285 3.369591 10.038924 3.468086 13 C 3.296251 4.405666 2.967812 10.007300 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732350 6.921329 3.169735 10.357150 6.773210 16 C 4.700306 6.420539 1.303961 8.888599 5.971330 17 C 6.012184 8.027280 2.305312 7.756420 7.328325 18 C 5.224957 7.352870 1.377458 6.859068 6.529219 19 C 8.230971 10.370663 6.482978 1.162281 9.083444 20 C 5.612498 7.850213 2.461056 5.390269 6.832289 21 C 6.527331 8.781629 3.730564 4.829838 7.703886 22 C 7.251731 9.502148 4.874921 3.508114 8.319204 23 C 7.175278 9.381416 5.086049 2.591316 8.147599 24 C 6.350469 8.512140 4.248105 3.509707 7.323568 25 C 5.516694 7.707581 2.867415 4.831875 6.624755 26 C 4.029914 4.367324 4.424535 11.343392 4.657601 27 C 4.405119 4.470042 5.182397 11.512825 4.780401 28 C 5.492102 5.049196 6.531708 12.827146 5.631178 29 C 6.183709 5.512578 7.205239 13.915927 6.307455 30 C 5.923188 5.425263 6.685441 13.785939 6.214372 31 C 4.914948 4.873028 5.359981 12.565630 5.439397 32 H 2.099875 2.149909 6.339073 9.630578 1.081780 33 H 3.230547 2.148194 6.152334 12.270765 3.145011 34 H 3.233822 5.008836 1.918666 8.161370 4.367766 35 H 5.082274 6.128905 3.320838 10.942391 6.139607 36 H 6.881000 8.917280 3.349076 7.712243 8.181612 37 H 6.897193 9.108617 4.071668 5.633649 8.099642 38 H 8.084183 10.316608 5.833856 3.489412 9.120614 39 H 6.609852 8.654929 4.888185 3.492787 7.460694 40 H 5.103472 7.185819 2.519623 5.646647 6.187476 41 H 4.193210 4.530806 4.925963 10.705748 4.579141 42 H 7.131759 6.238980 8.278721 14.917999 7.133576 43 H 6.719499 6.099584 7.445999 14.697898 6.984765 44 H 3.257112 3.959036 4.083497 10.970534 4.115810 45 H 2.513532 4.184655 2.758889 9.213848 3.743955 46 H 5.629799 6.947296 2.986556 9.629684 6.653498 47 H 6.630697 7.912298 3.468104 10.536600 7.734313 48 H 6.079517 6.931705 4.176628 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204863 4.782272 4.812769 3.912265 4.670024 18 C 6.663252 4.379517 4.266004 3.667916 4.343603 19 C 10.363285 8.961950 8.923804 8.915196 9.256444 20 C 7.376895 5.359681 5.278817 4.930376 5.474306 21 C 8.370738 6.405239 6.525343 6.142856 6.763745 22 C 9.248900 7.484391 7.591487 7.340468 7.878834 23 C 9.245329 7.672717 7.624177 7.538423 7.927538 24 C 8.354850 6.826154 6.591798 6.594009 6.867158 25 C 7.378051 5.627188 5.336124 5.232289 5.557650 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712757 3.581060 2.532267 3.619929 3.662259 28 C 4.377261 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121803 5.095514 30 C 4.360859 4.392168 3.848246 4.420253 4.636861 31 C 3.670337 3.108356 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212141 6.624355 7.623709 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372483 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738080 2.167708 1.093643 2.154328 36 H 8.124349 5.740317 5.872069 4.948582 5.669578 37 H 8.617739 6.560514 6.818321 6.309485 7.041295 38 H 10.089368 8.347545 8.554463 8.272139 8.857639 39 H 8.600593 7.281828 6.932480 7.069982 7.209780 40 H 6.823157 5.136236 4.616774 4.606909 4.785987 41 H 3.998276 3.821015 2.723477 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060030 43 H 5.011318 5.073065 4.697479 5.095203 5.350197 44 H 2.725015 1.091360 2.188058 2.814061 4.224289 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716230 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240982 5.751543 10.288329 6.759539 27 C 4.869351 7.232397 6.549341 10.522929 7.366386 28 C 6.123720 8.524808 7.901940 11.858112 8.746124 29 C 6.573577 8.983548 8.547986 12.907247 9.543147 30 C 5.868353 8.212472 7.959489 12.726238 9.090408 31 C 4.526730 6.850621 6.606918 11.485195 7.761883 32 H 6.755058 7.924997 7.037810 8.875326 7.129682 33 H 5.723046 7.621164 7.213009 11.279480 8.074448 34 H 2.433735 4.182069 3.166858 7.099155 3.777700 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886713 7.129849 6.270826 9.758848 6.901169 42 H 7.638100 10.050519 9.624706 13.925193 10.613753 43 H 6.513479 8.772832 8.661210 13.620065 9.866843 44 H 3.380944 5.136990 5.004852 9.877483 6.125029 45 H 2.551097 3.918055 3.530349 8.123079 4.475493 46 H 2.764024 4.794091 4.184388 8.566096 5.079599 47 H 2.689797 4.480947 4.392634 9.427241 5.577713 48 H 3.434259 5.704082 5.399930 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074309 9.028011 7.919012 6.708075 27 C 8.699077 9.606972 9.361178 8.138787 7.053644 28 C 10.081880 10.990152 10.720338 9.476312 8.415471 29 C 10.842412 11.850342 11.706969 10.517739 9.375587 30 C 10.324192 11.431946 11.451329 10.356730 9.125755 31 C 8.970241 10.101696 10.182174 9.139724 7.877106 32 H 7.909165 8.356779 8.081542 7.312742 6.805667 33 H 9.096070 10.058673 10.111661 9.203620 8.147049 34 H 5.108799 6.001965 5.846329 4.728035 3.535703 35 H 6.800747 8.070121 8.398168 7.541142 6.166371 36 H 2.928612 4.249015 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251539 9.044785 8.667695 7.393288 6.409452 42 H 11.919865 12.916826 12.744687 11.534959 10.414686 43 H 11.054079 12.214046 12.316565 11.267973 10.004387 44 H 7.091773 8.249179 8.559226 7.780412 6.544207 45 H 5.418976 6.519020 6.815091 6.093759 4.902945 46 H 6.434928 7.421301 7.300132 6.144279 4.914796 47 H 6.773288 7.928653 8.083769 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615751 6.440142 7.206154 7.217671 33 H 3.136271 3.644285 4.052982 4.054664 3.593208 34 H 3.193805 3.608976 4.993723 5.875512 5.632330 35 H 2.760739 4.038472 4.995552 5.051509 4.098463 36 H 7.294991 8.308514 9.595732 10.023719 9.207846 37 H 8.336906 9.143972 10.513557 11.160278 10.517652 38 H 10.053599 10.631725 12.017032 12.847768 12.383283 39 H 8.141675 8.176623 9.460154 10.594227 10.575116 40 H 5.886783 6.115944 7.455485 8.464824 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978561 4.044922 45 H 3.459632 4.486918 5.711447 6.133839 5.429303 46 H 3.321232 3.652124 4.734628 5.440584 5.223459 47 H 4.004870 4.723965 5.637172 5.958863 5.405155 48 H 2.663113 3.187375 3.925205 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431993 4.999034 4.948879 0.000000 35 H 2.827370 7.117696 4.776944 3.481402 0.000000 36 H 7.848136 8.728331 8.546221 5.224234 5.204019 37 H 9.140577 8.371178 9.278393 5.638625 6.814374 38 H 11.037119 9.115525 10.903092 7.026476 8.939478 39 H 9.435248 7.361180 9.473818 5.014765 8.079272 40 H 7.117527 6.436871 7.552855 2.747206 5.623712 41 H 3.368710 5.271353 4.201157 3.168957 4.519356 42 H 3.389585 7.988519 4.821684 6.929530 6.058656 43 H 2.135534 8.008336 4.105456 6.553392 4.570347 44 H 2.801731 5.152644 2.686784 3.638923 2.562763 45 H 4.102389 4.592400 3.791104 2.551827 3.022910 46 H 4.247163 7.396649 6.232327 2.647493 3.061983 47 H 4.426494 8.581572 6.823097 3.881607 2.514064 48 H 3.065147 7.872430 5.721166 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299079 4.957620 2.473512 0.000000 41 H 8.206867 8.807365 10.091275 7.329130 5.426672 42 H 11.086756 12.243475 13.919509 11.570086 9.483825 43 H 9.718837 11.164176 13.134065 11.538734 9.227539 44 H 6.028011 7.105944 9.058813 8.293860 6.098471 45 H 4.823544 5.523792 7.339835 6.663872 4.587479 46 H 5.805569 6.870566 8.446508 6.371689 4.036153 47 H 5.371647 6.958659 8.857619 7.540011 5.153674 48 H 6.700748 8.106606 9.918252 8.081833 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978334 4.523605 0.000000 45 H 4.562916 7.192733 6.079795 1.772981 0.000000 46 H 3.491014 6.396254 6.058947 4.762474 4.400700 47 H 4.892260 6.873382 5.985401 4.909549 4.820879 48 H 3.550007 5.132243 4.546222 4.414333 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897209169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000029 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1526. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000236 -0.000000069 2 9 -0.000000031 0.000000653 0.000000241 3 9 0.000000159 0.000001006 0.000000320 4 8 0.000000119 0.000000371 -0.000000576 5 7 -0.000000089 -0.000000100 0.000000412 6 7 -0.000000016 -0.000000037 0.000000727 7 7 0.000000036 0.000000074 0.000000883 8 7 0.000000143 -0.000000185 -0.000000343 9 7 -0.000000396 -0.000001260 -0.000000639 10 6 0.000000217 -0.000000104 0.000000494 11 6 0.000000265 0.000000302 0.000000915 12 6 0.000000272 0.000000159 0.000000272 13 6 0.000000083 0.000000404 0.000000254 14 6 0.000000056 0.000000036 -0.000000201 15 6 0.000000003 0.000000383 -0.000000249 16 6 -0.000000297 -0.000000060 -0.000000199 17 6 -0.000000156 -0.000000295 -0.000000483 18 6 -0.000000314 -0.000000432 -0.000000135 19 6 -0.000000478 -0.000001104 -0.000000727 20 6 -0.000000185 -0.000000562 -0.000000465 21 6 -0.000000264 -0.000000830 -0.000000414 22 6 -0.000000187 -0.000001050 -0.000000550 23 6 -0.000000282 -0.000000954 -0.000000401 24 6 -0.000000321 -0.000000685 -0.000000463 25 6 -0.000000114 -0.000000576 -0.000000405 26 6 0.000000334 0.000000390 0.000000355 27 6 0.000000223 0.000000567 0.000000183 28 6 0.000000210 0.000000926 0.000000088 29 6 0.000000340 0.000000969 0.000000505 30 6 0.000000326 0.000000861 0.000000354 31 6 0.000000142 0.000000743 -0.000000002 32 1 0.000000046 -0.000000224 0.000000770 33 1 0.000000177 0.000000352 0.000000800 34 1 -0.000000039 -0.000000203 0.000000288 35 1 0.000000063 0.000000297 0.000000032 36 1 -0.000000153 -0.000000570 -0.000000442 37 1 -0.000000266 -0.000000864 -0.000000372 38 1 -0.000000365 -0.000001181 -0.000000517 39 1 -0.000000240 -0.000000663 -0.000000534 40 1 -0.000000132 -0.000000354 -0.000000453 41 1 0.000000179 0.000000475 0.000000193 42 1 0.000000348 0.000001163 0.000000494 43 1 0.000000307 0.000000970 0.000000475 44 1 0.000000112 0.000000117 0.000000462 45 1 -0.000000012 -0.000000092 0.000000321 46 1 0.000000072 0.000000367 -0.000000406 47 1 0.000000041 0.000000393 -0.000000500 48 1 0.000000116 0.000000639 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000095 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= 4.18D-11 DEPred=-1.50D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.15364968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 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 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.946909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974929 6.691585 2 9 0 -2.003628 10.810986 2.800683 3 9 0 2.378699 9.373298 -0.043527 4 8 0 1.081965 8.428583 4.470358 5 7 0 1.113419 11.198612 5.093705 6 7 0 2.112958 10.926780 5.956963 7 7 0 2.706315 12.604635 4.562067 8 7 0 -0.487940 7.381306 6.489929 9 7 0 3.762721 4.214048 11.975183 10 6 0 3.041597 11.794648 5.598149 11 6 0 1.484703 12.195796 4.270880 12 6 0 -0.111033 10.433424 5.112746 13 6 0 -0.055896 9.193762 4.179900 14 6 0 -1.351456 8.339799 4.376189 15 6 0 -1.360906 7.115037 3.454432 16 6 0 -1.473507 7.892408 5.806007 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863627 7.033491 7.768708 19 6 0 2.979420 4.694998 11.263829 20 6 0 0.123862 6.440386 8.680170 21 6 0 -0.114465 6.364958 10.059891 22 6 0 0.815832 5.791439 10.910033 23 6 0 2.015230 5.285477 10.389866 24 6 0 2.268804 5.362917 9.014381 25 6 0 1.328912 5.935773 8.172652 26 6 0 0.064172 9.648491 2.730736 27 6 0 1.180773 9.295845 1.972505 28 6 0 1.292599 9.728453 0.660372 29 6 0 0.325428 10.512480 0.051791 30 6 0 -0.793230 10.871532 0.796052 31 6 0 -0.902959 10.438551 2.106961 32 1 0 3.993764 11.848185 6.108795 33 1 0 0.841402 12.589013 3.495956 34 1 0 0.910506 7.991729 5.326742 35 1 0 -2.211843 8.971954 4.139193 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028012 6.773341 10.479557 38 1 0 0.624593 5.739876 11.976439 39 1 0 3.197502 4.971864 8.612775 40 1 0 1.520076 5.989943 7.106780 41 1 0 1.956581 8.684926 2.416856 42 1 0 0.447571 10.832065 -0.976949 43 1 0 -1.582520 11.482810 0.372537 44 1 0 -0.939808 11.085911 4.832639 45 1 0 -0.256298 10.108677 6.144618 46 1 0 -0.477082 6.499358 3.636587 47 1 0 -2.252742 6.509388 3.634588 48 1 0 -1.361427 7.422663 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709638 5.418605 0.000000 4 O 4.637521 4.240819 4.790528 0.000000 5 N 5.437627 3.888983 5.596772 2.839474 0.000000 6 N 5.918190 5.188621 6.204016 3.084467 1.348401 7 N 7.623480 5.338840 5.635634 4.481778 2.190172 8 N 2.553851 5.260280 7.407543 2.764066 4.368709 9 N 9.343693 12.686285 13.152291 9.015052 10.156657 10 C 7.200609 5.852154 6.175020 4.054931 2.080287 11 C 6.592671 4.030835 5.232574 3.793928 1.345090 12 C 4.083420 3.011661 5.823211 2.419772 1.444008 13 C 4.031018 2.882935 4.878199 1.401639 2.494346 14 C 2.844879 3.002385 5.875038 2.436860 3.842298 15 C 3.713131 3.807955 5.596437 2.953832 5.048276 16 C 1.735386 4.222689 7.158881 2.932896 4.257998 17 C 1.713459 6.328853 9.522844 4.978923 5.913611 18 C 2.540977 6.344315 8.776012 4.075626 5.330346 19 C 8.184336 11.569828 12.251680 7.980680 9.156932 20 C 3.980199 7.628678 9.475714 4.753253 6.040089 21 C 4.696307 8.719644 10.832591 6.077242 7.038104 22 C 6.070203 9.945188 11.629821 6.963819 7.947059 23 C 6.760149 10.211668 11.211515 6.766881 7.989227 24 C 6.292574 9.302966 9.906611 5.608480 7.124743 25 C 4.977725 7.983206 8.967956 4.470131 6.101134 26 C 5.258973 2.373201 3.623438 2.355921 3.014534 27 C 6.418000 3.622422 2.346361 2.645973 3.656084 28 C 7.587224 4.076509 1.342097 4.031131 4.674175 29 C 7.832242 3.615248 2.350053 4.943552 5.149039 30 C 6.917971 2.342494 3.607040 4.794255 4.712973 31 C 5.597735 1.353304 4.065544 3.683143 3.682949 32 H 7.984189 6.927345 6.825289 4.780871 3.122297 33 H 6.780870 3.426220 5.023151 4.279780 2.135418 34 H 4.107567 4.777171 5.736211 0.976542 3.221736 35 H 2.841473 2.284075 6.223287 3.354712 4.114179 36 H 2.448495 7.238961 10.602544 6.042802 6.837484 37 H 4.420318 8.730378 11.362251 6.580448 7.292198 38 H 6.767613 10.808247 12.679047 7.986213 8.798226 39 H 7.118221 9.743075 9.745492 5.795172 7.449808 40 H 4.921005 7.362161 7.956834 3.617959 5.598935 41 H 6.556372 4.511177 2.589502 2.246672 3.767634 42 H 8.866004 4.503257 2.593942 5.987681 6.118051 43 H 7.358200 2.554325 4.507150 5.763672 5.444105 44 H 4.150879 2.310009 6.141866 3.358602 2.072824 45 H 3.490239 3.837746 6.765880 2.723383 2.041691 46 H 4.206342 4.649647 5.473414 2.616813 5.170675 47 H 3.463874 4.388758 6.571207 3.937269 5.953896 48 H 4.608625 3.471172 4.877815 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418962 0.000000 9 N 9.165231 11.245987 7.628084 0.000000 10 C 1.320725 1.357187 5.721057 9.932376 0.000000 11 C 2.201813 1.320710 5.656396 11.324927 2.084822 12 C 2.429452 3.599285 3.369587 10.038907 3.468086 13 C 3.296245 4.405668 2.967809 10.007289 4.286082 14 C 4.603638 5.889727 2.476340 10.045961 5.720846 15 C 5.732345 6.921331 3.169733 10.357147 6.773206 16 C 4.700312 6.420543 1.303961 8.888596 5.971336 17 C 6.012184 8.027272 2.305312 7.756419 7.328325 18 C 5.224957 7.352868 1.377459 6.859067 6.529221 19 C 8.230960 10.370659 6.482975 1.162281 9.083438 20 C 5.612494 7.850210 2.461055 5.390268 6.832288 21 C 6.527300 8.781596 3.730560 4.829838 7.703856 22 C 7.251701 9.502117 4.874918 3.508114 8.319174 23 C 7.175269 9.381413 5.086047 2.591316 8.147594 24 C 6.350486 8.512167 4.248105 3.509706 7.323594 25 C 5.516717 7.707612 2.867417 4.831874 6.624785 26 C 4.029899 4.367319 4.424532 11.343379 4.657586 27 C 4.405091 4.470034 5.182391 11.512806 4.780374 28 C 5.492072 5.049182 6.531703 12.827124 5.631145 29 C 6.183685 5.512561 7.205236 13.915909 6.307425 30 C 5.923174 5.425250 6.685440 13.785927 6.214353 31 C 4.914941 4.873020 5.359981 12.565621 5.439386 32 H 2.099875 2.149909 6.339081 9.630573 1.081780 33 H 3.230547 2.148194 6.152336 12.270756 3.145010 34 H 3.233821 5.008848 1.918664 8.161359 4.367769 35 H 5.082277 6.128904 3.320837 10.942387 6.139608 36 H 6.880999 8.917270 3.349076 7.712241 8.181611 37 H 6.897144 9.108560 4.071662 5.633649 8.099592 38 H 8.084138 10.316559 5.833852 3.489413 9.120568 39 H 6.609886 8.654980 4.888187 3.492785 7.460741 40 H 5.103524 7.185880 2.519629 5.646646 6.187536 41 H 4.193177 4.530801 4.925955 10.705723 4.579111 42 H 7.131733 6.238960 8.278718 14.917979 7.133543 43 H 6.719490 6.099570 7.446000 14.697887 6.984749 44 H 3.257116 3.959033 4.083490 10.970516 4.115811 45 H 2.513539 4.184656 2.758886 9.213830 3.743960 46 H 5.629789 6.947297 2.986555 9.629681 6.653490 47 H 6.630695 7.912300 3.468102 10.536598 7.734311 48 H 6.079510 6.931705 4.176625 11.319179 6.977930 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542525 1.564052 0.000000 15 C 5.880322 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965419 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812764 3.912265 4.670030 18 C 6.663246 4.379506 4.265998 3.667915 4.343605 19 C 10.363277 8.961934 8.923793 8.915192 9.256441 20 C 7.376888 5.359668 5.278809 4.930374 5.474306 21 C 8.370702 6.405206 6.525324 6.142850 6.763750 22 C 9.248866 7.484360 7.591469 7.340462 7.878838 23 C 9.245321 7.672702 7.624167 7.538419 7.927536 24 C 8.354870 6.826157 6.591799 6.594007 6.867150 25 C 7.378075 5.627196 5.336127 5.232288 5.557642 26 C 3.298290 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581056 2.532265 3.619932 3.662262 28 C 4.377265 4.721313 3.806759 4.767251 4.655943 29 C 4.688089 5.080356 4.350369 5.121807 5.095519 30 C 4.360858 4.392173 3.848247 4.420258 4.636863 31 C 3.670339 3.108363 2.562049 3.123349 3.615404 32 H 3.129561 4.454551 5.212134 6.624355 7.623702 33 H 1.081186 2.857920 3.577800 4.862023 5.900534 34 H 4.372497 2.655412 1.921994 2.478139 3.071391 35 H 4.906623 2.738084 2.167709 1.093643 2.154328 36 H 8.124333 5.740305 5.872064 4.948583 5.669586 37 H 8.617681 6.560466 6.818293 6.309477 7.041303 38 H 10.089318 8.347504 8.554438 8.272132 8.857645 39 H 8.600635 7.281843 6.932488 7.069983 7.209769 40 H 6.823210 5.136265 4.616792 4.606912 4.785973 41 H 3.998286 3.821008 2.723473 3.860208 3.814031 42 H 5.520427 6.128241 5.434207 6.172842 6.060035 43 H 5.011315 5.073073 4.697482 5.095208 5.350199 44 H 2.725008 1.091360 2.188057 2.814060 4.224289 45 H 3.301218 1.091477 2.176544 2.730502 4.173624 46 H 6.058081 4.217810 2.780720 2.167663 1.092422 47 H 6.834369 4.708495 3.511319 2.170873 1.092995 48 H 5.861869 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735619 6.607884 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719705 3.026446 2.501539 3.716229 1.402183 22 C 5.975468 4.403748 3.772426 2.451217 2.423271 23 C 6.322905 5.203846 4.267768 1.429035 2.798954 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288316 6.759532 27 C 4.869351 7.232393 6.549335 10.522910 7.366375 28 C 6.123722 8.524806 7.901934 11.858092 8.746113 29 C 6.573580 8.983549 8.547983 12.907230 9.543139 30 C 5.868357 8.212474 7.959488 12.726227 9.090404 31 C 4.526734 6.850622 6.606918 11.485187 7.761879 32 H 6.755065 7.925001 7.037815 8.875323 7.129684 33 H 5.723045 7.621146 7.213000 11.279471 8.074439 34 H 2.433737 4.182066 3.166854 7.099144 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270816 9.758825 6.901154 42 H 7.638103 10.050520 9.624703 13.925175 10.613745 43 H 6.513484 8.772837 8.661212 13.620056 9.866841 44 H 3.380938 5.136974 5.004839 9.877466 6.125014 45 H 2.551099 3.918043 3.530338 8.123061 4.475479 46 H 2.764025 4.794099 4.184392 8.566093 5.079601 47 H 2.689797 4.480958 4.392638 9.427240 5.577715 48 H 3.434259 5.704088 5.399931 10.234574 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033057 9.074290 9.028000 7.919012 6.708077 27 C 8.699055 9.606948 9.361161 8.138781 7.053642 28 C 10.081859 10.990129 10.720321 9.476305 8.415468 29 C 10.842394 11.850322 11.706954 10.517734 9.375586 30 C 10.324178 11.431931 11.451320 10.356729 9.125757 31 C 8.970227 10.101682 10.182167 9.139727 7.877111 32 H 7.909139 8.356752 8.081541 7.312771 6.805701 33 H 9.096032 10.058639 10.111653 9.203639 8.147071 34 H 5.108781 6.001948 5.846319 4.728035 3.535707 35 H 6.800742 8.070116 8.398165 7.541141 6.166371 36 H 2.928618 4.249019 5.271975 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251513 9.044757 8.667674 7.393279 6.409446 42 H 11.919847 12.916805 12.744672 11.534953 10.414684 43 H 11.054068 12.214033 12.316559 11.267975 10.004392 44 H 7.091738 8.249147 8.559209 7.780413 6.544211 45 H 5.418940 6.518987 6.815074 6.093761 4.902953 46 H 6.434935 7.421307 7.300130 6.144270 4.914787 47 H 6.773300 7.928663 8.083769 7.120459 5.809587 48 H 7.826726 8.928723 8.928243 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629532 5.615715 6.440098 7.206115 7.217646 33 H 3.136291 3.644315 4.053013 4.054687 3.593222 34 H 3.193805 3.608971 4.993717 5.875509 5.632330 35 H 2.760742 4.038475 4.995558 5.051516 4.098469 36 H 7.294989 8.308510 9.595730 10.023721 9.207850 37 H 8.336880 9.143943 10.513530 11.160253 10.517631 38 H 10.053575 10.631696 12.017003 12.847742 12.383262 39 H 8.141682 8.176625 9.460153 10.594228 10.575121 40 H 5.886798 6.115954 7.455493 8.464833 8.307021 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978569 4.044932 45 H 3.459633 4.486914 5.711445 6.133840 5.429310 46 H 3.321229 3.652122 4.734626 5.440582 5.223457 47 H 4.004873 4.723969 5.637179 5.958871 5.405161 48 H 2.663115 3.187382 3.925213 4.234874 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431996 4.999035 4.948897 0.000000 35 H 2.827375 7.117696 4.776942 3.481404 0.000000 36 H 7.848138 8.728335 8.546198 5.224230 5.204021 37 H 9.140556 8.371131 9.278331 5.638601 6.814365 38 H 11.037100 9.115481 10.903040 7.026455 8.939470 39 H 9.435256 7.361232 9.473859 5.014773 8.079274 40 H 7.117542 6.436933 7.552906 2.747227 5.623716 41 H 3.368710 5.271313 4.201188 3.168948 4.519357 42 H 3.389584 7.988476 4.821706 6.929526 6.058663 43 H 2.135534 8.008314 4.105463 6.553394 4.570354 44 H 2.801741 5.152647 2.686773 3.638923 2.562763 45 H 4.102397 4.592407 3.791098 2.551828 3.022917 46 H 4.247161 7.396637 6.232342 2.647488 3.061983 47 H 4.426498 8.581567 6.823107 3.881604 2.514066 48 H 3.065147 7.872418 5.721182 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761945 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807332 10.091241 7.329128 5.426680 42 H 11.086759 12.243451 13.919482 11.570085 9.483833 43 H 9.718843 11.164158 13.134047 11.538741 9.227552 44 H 6.027994 7.105893 9.058771 8.293873 6.098495 45 H 4.823531 5.523740 7.339791 6.663886 4.587509 46 H 5.805579 6.870577 8.446516 6.371675 4.036134 47 H 5.371660 6.958680 8.857634 7.539992 5.153648 48 H 6.700755 8.106612 9.918255 8.081824 5.696865 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978341 4.523617 0.000000 45 H 4.562906 7.192735 6.079804 1.772980 0.000000 46 H 3.491012 6.396253 6.058945 4.762470 4.400699 47 H 4.892263 6.873391 5.985407 4.909550 4.820883 48 H 3.550015 5.132249 4.546222 4.414334 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902454282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000032 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2742 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000035 -0.000000484 2 9 0.000000402 0.000000433 0.000000406 3 9 0.000000385 0.000000920 0.000000172 4 8 0.000000003 -0.000000015 0.000000621 5 7 0.000000314 0.000000264 0.000000584 6 7 0.000000075 -0.000000273 0.000000305 7 7 0.000000239 0.000000134 0.000000841 8 7 -0.000000247 -0.000000182 -0.000000119 9 7 -0.000000369 -0.000001335 -0.000000618 10 6 -0.000000048 -0.000000032 0.000000991 11 6 0.000000025 0.000000056 0.000000541 12 6 -0.000000251 -0.000000009 0.000000408 13 6 0.000000027 0.000000060 -0.000000078 14 6 0.000000037 0.000000483 -0.000000031 15 6 0.000000128 0.000000424 -0.000000434 16 6 0.000000142 0.000000052 -0.000000191 17 6 -0.000000129 -0.000000567 -0.000000172 18 6 0.000000038 -0.000000333 -0.000000572 19 6 -0.000000343 -0.000001089 -0.000000533 20 6 -0.000000186 -0.000000627 -0.000000330 21 6 -0.000000253 -0.000000851 -0.000000366 22 6 -0.000000406 -0.000000995 -0.000000424 23 6 -0.000000247 -0.000000989 -0.000000641 24 6 -0.000000139 -0.000000743 -0.000000445 25 6 -0.000000247 -0.000000477 -0.000000466 26 6 -0.000000074 0.000000635 0.000000056 27 6 0.000000130 0.000000692 0.000000170 28 6 0.000000297 0.000000786 0.000000474 29 6 0.000000230 0.000001031 0.000000223 30 6 0.000000209 0.000000925 0.000000386 31 6 0.000000258 0.000000542 0.000000649 32 1 0.000000062 -0.000000197 0.000000786 33 1 0.000000203 0.000000331 0.000000752 34 1 0.000000017 0.000000210 -0.000000420 35 1 0.000000065 0.000000304 -0.000000093 36 1 -0.000000244 -0.000000561 -0.000000374 37 1 -0.000000274 -0.000000921 -0.000000400 38 1 -0.000000366 -0.000001229 -0.000000496 39 1 -0.000000237 -0.000000634 -0.000000539 40 1 -0.000000144 -0.000000314 -0.000000380 41 1 0.000000103 0.000000567 0.000000001 42 1 0.000000339 0.000001210 0.000000364 43 1 0.000000294 0.000001001 0.000000446 44 1 0.000000058 0.000000183 0.000000378 45 1 0.000000059 -0.000000164 0.000000195 46 1 -0.000000018 0.000000338 -0.000000416 47 1 0.000000022 0.000000414 -0.000000470 48 1 0.000000103 0.000000578 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001335 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000100 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= -4.59D-11 DEPred=-1.95D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.27026201D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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-0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.082901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974934 6.691585 2 9 0 -2.003624 10.810992 2.800694 3 9 0 2.378676 9.373284 -0.043549 4 8 0 1.081970 8.428590 4.470358 5 7 0 1.113429 11.198615 5.093698 6 7 0 2.112954 10.926793 5.956975 7 7 0 2.706336 12.604624 4.562061 8 7 0 -0.487934 7.381315 6.489934 9 7 0 3.762713 4.214038 11.975193 10 6 0 3.041600 11.794654 5.598162 11 6 0 1.484728 12.195783 4.270861 12 6 0 -0.111028 10.433432 5.112738 13 6 0 -0.055892 9.193767 4.179897 14 6 0 -1.351450 8.339805 4.376192 15 6 0 -1.360906 7.115041 3.454438 16 6 0 -1.473499 7.892417 5.806011 17 6 0 -2.183345 7.278047 8.048580 18 6 0 -0.863623 7.033494 7.768710 19 6 0 2.979414 4.694991 11.263838 20 6 0 0.123864 6.440386 8.680175 21 6 0 -0.114483 6.364922 10.059890 22 6 0 0.815812 5.791401 10.910033 23 6 0 2.015227 5.285472 10.389872 24 6 0 2.268820 5.362948 9.014394 25 6 0 1.328930 5.935806 8.172664 26 6 0 0.064171 9.648491 2.730731 27 6 0 1.180765 9.295840 1.972493 28 6 0 1.292582 9.728445 0.660358 29 6 0 0.325408 10.512474 0.051783 30 6 0 -0.793242 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106963 32 1 0 3.993759 11.848197 6.108822 33 1 0 0.841440 12.588989 3.495920 34 1 0 0.910511 7.991738 5.326742 35 1 0 -2.211837 8.971961 4.139196 36 1 0 -2.733398 7.070413 8.955201 37 1 0 -1.028044 6.773277 10.479552 38 1 0 0.624558 5.739810 11.976435 39 1 0 3.197531 4.971921 8.612791 40 1 0 1.520109 5.990003 7.106796 41 1 0 1.956575 8.684919 2.416838 42 1 0 0.447544 10.832055 -0.976959 43 1 0 -1.582533 11.482811 0.372542 44 1 0 -0.939800 11.085921 4.832628 45 1 0 -0.256294 10.108688 6.144611 46 1 0 -0.477085 6.499358 3.636594 47 1 0 -2.252744 6.509397 3.634597 48 1 0 -1.361427 7.422664 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240815 4.790537 0.000000 5 N 5.437631 3.888976 5.596784 2.839469 0.000000 6 N 5.918184 5.188615 6.204054 3.084474 1.348401 7 N 7.623483 5.338843 5.635651 4.481767 2.190172 8 N 2.553851 5.260275 7.407549 2.764068 4.368708 9 N 9.343695 12.686287 13.152320 9.015064 10.156672 10 C 7.200605 5.852153 6.175063 4.054933 2.080286 11 C 6.592679 4.030835 5.232569 3.793911 1.345090 12 C 4.083424 3.011647 5.823215 2.419771 1.444008 13 C 4.031019 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002380 5.875034 2.436860 3.842295 15 C 3.713123 3.807955 5.596431 2.953836 5.048275 16 C 1.735385 4.222682 7.158881 2.932895 4.257996 17 C 1.713459 6.328847 9.522847 4.978927 5.913620 18 C 2.540977 6.344311 8.776019 4.075630 5.330352 19 C 8.184338 11.569829 12.251706 7.980691 9.156946 20 C 3.980199 7.628675 9.475728 4.753260 6.040099 21 C 4.696307 8.719651 10.832616 6.077261 7.038140 22 C 6.070202 9.945194 11.629849 6.963837 7.947093 23 C 6.760150 10.211668 11.211538 6.766891 7.989241 24 C 6.292576 9.302958 9.906623 5.608479 7.124731 25 C 4.977727 7.983195 8.967964 4.470126 6.101117 26 C 5.258971 2.373199 3.623438 2.355924 3.014537 27 C 6.417998 3.622421 2.346361 2.645981 3.656092 28 C 7.587220 4.076508 1.342097 4.031139 4.674184 29 C 7.832235 3.615248 2.350053 4.943558 5.149046 30 C 6.917963 2.342494 3.607040 4.794258 4.712976 31 C 5.597729 1.353304 4.065544 3.683143 3.682949 32 H 7.984181 6.927345 6.825347 4.780878 3.122297 33 H 6.780884 3.426222 5.023116 4.279755 2.135418 34 H 4.107566 4.777163 5.736218 0.976541 3.221730 35 H 2.841471 2.284070 6.223281 3.354712 4.114177 36 H 2.448494 7.238954 10.602547 6.042805 6.837494 37 H 4.420316 8.730393 11.362281 6.580474 7.292252 38 H 6.767612 10.808259 12.679081 7.986236 8.798274 39 H 7.118224 9.743061 9.745499 5.795163 7.449779 40 H 4.921009 7.362142 7.956831 3.617938 5.598892 41 H 6.556373 4.511176 2.589501 2.246683 3.767644 42 H 8.865995 4.503258 2.593943 5.987688 6.118059 43 H 7.358190 2.554326 4.507151 5.763674 5.444106 44 H 4.150889 2.309992 6.141865 3.358601 2.072825 45 H 3.490243 3.837730 6.765885 2.723381 2.041690 46 H 4.206333 4.649649 5.473415 2.616821 5.170677 47 H 3.463862 4.388755 6.571199 3.937273 5.953894 48 H 4.608619 3.471177 4.877805 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165246 11.245994 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932385 0.000000 11 C 2.201813 1.320710 5.656393 11.324937 2.084822 12 C 2.429451 3.599286 3.369591 10.038925 3.468086 13 C 3.296252 4.405666 2.967812 10.007301 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732351 6.921329 3.169735 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012183 8.027279 2.305312 7.756420 7.328325 18 C 5.224957 7.352870 1.377458 6.859068 6.529219 19 C 8.230973 10.370664 6.482978 1.162281 9.083445 20 C 5.612499 7.850213 2.461056 5.390269 6.832289 21 C 6.527331 8.781629 3.730564 4.829838 7.703886 22 C 7.251732 9.502149 4.874921 3.508114 8.319204 23 C 7.175280 9.381418 5.086049 2.591316 8.147600 24 C 6.350471 8.512142 4.248105 3.509707 7.323570 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029915 4.367325 4.424535 11.343393 4.657602 27 C 4.405120 4.470043 5.182397 11.512827 4.780403 28 C 5.492103 5.049197 6.531708 12.827148 5.631180 29 C 6.183710 5.512579 7.205239 13.915928 6.307456 30 C 5.923188 5.425264 6.685441 13.785940 6.214373 31 C 4.914948 4.873028 5.359981 12.565631 5.439398 32 H 2.099875 2.149909 6.339074 9.630580 1.081780 33 H 3.230547 2.148194 6.152334 12.270766 3.145011 34 H 3.233823 5.008836 1.918666 8.161371 4.367766 35 H 5.082274 6.128906 3.320838 10.942392 6.139608 36 H 6.880999 8.917279 3.349076 7.712242 8.181611 37 H 6.897193 9.108616 4.071668 5.633649 8.099642 38 H 8.084184 10.316609 5.833856 3.489412 9.120614 39 H 6.609854 8.654931 4.888185 3.492787 7.460696 40 H 5.103474 7.185820 2.519623 5.646646 6.187478 41 H 4.193212 4.530807 4.925964 10.705749 4.579144 42 H 7.131760 6.238981 8.278721 14.918000 7.133578 43 H 6.719499 6.099585 7.445999 14.697898 6.984766 44 H 3.257112 3.959036 4.083497 10.970535 4.115810 45 H 2.513531 4.184655 2.758889 9.213849 3.743954 46 H 5.629800 6.947297 2.986556 9.629683 6.653500 47 H 6.630697 7.912298 3.468104 10.536600 7.734314 48 H 6.079518 6.931705 4.176627 11.319182 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564050 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965419 2.519398 1.503142 2.479292 17 C 7.204863 4.782271 4.812769 3.912265 4.670024 18 C 6.663252 4.379517 4.266004 3.667916 4.343603 19 C 10.363286 8.961951 8.923804 8.915196 9.256444 20 C 7.376896 5.359682 5.278817 4.930376 5.474306 21 C 8.370739 6.405240 6.525344 6.142856 6.763745 22 C 9.248901 7.484391 7.591488 7.340468 7.878834 23 C 9.245330 7.672718 7.624178 7.538423 7.927537 24 C 8.354851 6.826156 6.591799 6.594009 6.867157 25 C 7.378052 5.627190 5.336124 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712756 3.581060 2.532267 3.619929 3.662258 28 C 4.377260 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095514 30 C 4.360859 4.392167 3.848245 4.420253 4.636861 31 C 3.670337 3.108356 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372482 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738080 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872069 4.948581 5.669578 37 H 8.617740 6.560514 6.818321 6.309486 7.041295 38 H 10.089369 8.347545 8.554463 8.272139 8.857639 39 H 8.600595 7.281829 6.932481 7.069982 7.209779 40 H 6.823158 5.136237 4.616775 4.606910 4.785987 41 H 3.998276 3.821016 2.723477 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060030 43 H 5.011318 5.073065 4.697479 5.095203 5.350197 44 H 2.725015 1.091360 2.188058 2.814061 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751543 10.288329 6.759540 27 C 4.869351 7.232397 6.549342 10.522930 7.366387 28 C 6.123720 8.524808 7.901940 11.858113 8.746124 29 C 6.573577 8.983548 8.547986 12.907248 9.543148 30 C 5.868353 8.212471 7.959488 12.726238 9.090409 31 C 4.526730 6.850620 6.606918 11.485196 7.761883 32 H 6.755058 7.924996 7.037810 8.875328 7.129682 33 H 5.723045 7.621164 7.213009 11.279481 8.074449 34 H 2.433735 4.182069 3.166859 7.099156 3.777700 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777950 4.032566 2.684992 4.592127 2.151248 41 H 4.886713 7.129849 6.270827 9.758849 6.901170 42 H 7.638100 10.050518 9.624706 13.925195 10.613753 43 H 6.513479 8.772832 8.661210 13.620066 9.866843 44 H 3.380943 5.136989 5.004852 9.877484 6.125030 45 H 2.551097 3.918055 3.530349 8.123079 4.475494 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480947 4.392634 9.427241 5.577713 48 H 3.434259 5.704082 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074309 9.028012 7.919013 6.708075 27 C 8.699077 9.606972 9.361179 8.138788 7.053645 28 C 10.081881 10.990153 10.720339 9.476313 8.415472 29 C 10.842412 11.850343 11.706970 10.517740 9.375588 30 C 10.324192 11.431947 11.451330 10.356730 9.125755 31 C 8.970241 10.101696 10.182174 9.139725 7.877106 32 H 7.909165 8.356779 8.081543 7.312744 6.805669 33 H 9.096070 10.058674 10.111662 9.203621 8.147050 34 H 5.108800 6.001966 5.846329 4.728035 3.535704 35 H 6.800748 8.070122 8.398169 7.541142 6.166371 36 H 2.928612 4.249015 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251540 9.044786 8.667697 7.393290 6.409454 42 H 11.919866 12.916826 12.744688 11.534961 10.414687 43 H 11.054079 12.214046 12.316566 11.267974 10.004388 44 H 7.091773 8.249180 8.559227 7.780413 6.544208 45 H 5.418976 6.519021 6.815092 6.093760 4.902946 46 H 6.434927 7.421301 7.300131 6.144278 4.914795 47 H 6.773288 7.928653 8.083769 7.120471 5.809600 48 H 7.826723 8.928720 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615753 6.440145 7.206156 7.217672 33 H 3.136269 3.644283 4.052980 4.054662 3.593207 34 H 3.193805 3.608976 4.993723 5.875512 5.632330 35 H 2.760739 4.038472 4.995552 5.051509 4.098462 36 H 7.294991 8.308514 9.595732 10.023718 9.207846 37 H 8.336907 9.143972 10.513558 11.160278 10.517652 38 H 10.053600 10.631726 12.017033 12.847769 12.383283 39 H 8.141676 8.176625 9.460156 10.594229 10.575117 40 H 5.886784 6.115945 7.455486 8.464825 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922815 4.978561 4.044922 45 H 3.459631 4.486918 5.711447 6.133838 5.429303 46 H 3.321233 3.652124 4.734628 5.440585 5.223460 47 H 4.004869 4.723965 5.637172 5.958863 5.405155 48 H 2.663112 3.187374 3.925205 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431993 4.999035 4.948878 0.000000 35 H 2.827370 7.117696 4.776944 3.481402 0.000000 36 H 7.848136 8.728329 8.546221 5.224234 5.204019 37 H 9.140577 8.371177 9.278394 5.638625 6.814374 38 H 11.037119 9.115525 10.903093 7.026477 8.939478 39 H 9.435249 7.361183 9.473819 5.014766 8.079272 40 H 7.117528 6.436873 7.552855 2.747207 5.623712 41 H 3.368710 5.271357 4.201155 3.168958 4.519355 42 H 3.389585 7.988522 4.821682 6.929530 6.058655 43 H 2.135534 8.008336 4.105456 6.553392 4.570347 44 H 2.801730 5.152644 2.686785 3.638923 2.562763 45 H 4.102389 4.592399 3.791105 2.551827 3.022910 46 H 4.247164 7.396651 6.232327 2.647493 3.061983 47 H 4.426494 8.581572 6.823096 3.881607 2.514063 48 H 3.065148 7.872431 5.721165 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299079 4.957620 2.473512 0.000000 41 H 8.206867 8.807366 10.091276 7.329131 5.426673 42 H 11.086756 12.243476 13.919509 11.570087 9.483826 43 H 9.718836 11.164176 13.134065 11.538735 9.227540 44 H 6.028010 7.105944 9.058814 8.293861 6.098472 45 H 4.823544 5.523792 7.339835 6.663873 4.587480 46 H 5.805569 6.870565 8.446507 6.371688 4.036152 47 H 5.371647 6.958659 8.857619 7.540010 5.153674 48 H 6.700748 8.106606 9.918251 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978334 4.523604 0.000000 45 H 4.562916 7.192733 6.079794 1.772981 0.000000 46 H 3.491015 6.396255 6.058948 4.762474 4.400700 47 H 4.892259 6.873382 5.985401 4.909549 4.820879 48 H 3.550006 5.132243 4.546222 4.414333 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897004306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000034 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2072 1017. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000233 -0.000000075 2 9 -0.000000065 0.000000675 0.000000232 3 9 0.000000145 0.000001011 0.000000320 4 8 0.000000098 0.000000395 -0.000000636 5 7 -0.000000071 -0.000000137 0.000000440 6 7 -0.000000045 0.000000030 0.000000726 7 7 0.000000042 0.000000136 0.000000817 8 7 0.000000027 -0.000000135 -0.000000391 9 7 -0.000000436 -0.000001233 -0.000000674 10 6 0.000000188 -0.000000207 0.000000531 11 6 0.000000224 0.000000279 0.000000940 12 6 0.000000331 0.000000167 0.000000271 13 6 0.000000087 0.000000457 0.000000242 14 6 0.000000028 -0.000000003 -0.000000166 15 6 -0.000000001 0.000000397 -0.000000240 16 6 -0.000000193 -0.000000107 -0.000000167 17 6 -0.000000154 -0.000000284 -0.000000480 18 6 -0.000000226 -0.000000453 -0.000000151 19 6 -0.000000353 -0.000001185 -0.000000626 20 6 -0.000000191 -0.000000556 -0.000000495 21 6 -0.000000254 -0.000000836 -0.000000444 22 6 -0.000000208 -0.000001046 -0.000000544 23 6 -0.000000360 -0.000000911 -0.000000426 24 6 -0.000000355 -0.000000653 -0.000000540 25 6 -0.000000127 -0.000000570 -0.000000389 26 6 0.000000386 0.000000370 0.000000353 27 6 0.000000164 0.000000573 0.000000235 28 6 0.000000223 0.000000921 0.000000061 29 6 0.000000362 0.000000969 0.000000489 30 6 0.000000295 0.000000871 0.000000374 31 6 0.000000197 0.000000709 -0.000000021 32 1 0.000000063 -0.000000209 0.000000774 33 1 0.000000192 0.000000356 0.000000801 34 1 -0.000000031 -0.000000229 0.000000330 35 1 0.000000083 0.000000286 0.000000038 36 1 -0.000000170 -0.000000585 -0.000000410 37 1 -0.000000281 -0.000000867 -0.000000363 38 1 -0.000000364 -0.000001196 -0.000000509 39 1 -0.000000216 -0.000000662 -0.000000522 40 1 -0.000000124 -0.000000347 -0.000000441 41 1 0.000000182 0.000000474 0.000000197 42 1 0.000000349 0.000001160 0.000000495 43 1 0.000000303 0.000000975 0.000000468 44 1 0.000000132 0.000000105 0.000000477 45 1 -0.000000018 -0.000000065 0.000000304 46 1 0.000000069 0.000000374 -0.000000411 47 1 0.000000043 0.000000386 -0.000000508 48 1 0.000000116 0.000000631 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000684 RMS 0.000000100 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= 3.96D-11 DEPred=-2.08D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.14396840D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 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0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 -0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00001 0.00001 0.52608 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 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0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.382918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974931 6.691587 2 9 0 -2.003628 10.810989 2.800683 3 9 0 2.378696 9.373291 -0.043529 4 8 0 1.081965 8.428585 4.470358 5 7 0 1.113421 11.198613 5.093704 6 7 0 2.112956 10.926784 5.956968 7 7 0 2.706321 12.604631 4.562066 8 7 0 -0.487940 7.381309 6.489930 9 7 0 3.762722 4.214047 11.975182 10 6 0 3.041598 11.794649 5.598153 11 6 0 1.484710 12.195792 4.270875 12 6 0 -0.111032 10.433427 5.112745 13 6 0 -0.055897 9.193764 4.179900 14 6 0 -1.351456 8.339801 4.376191 15 6 0 -1.360908 7.115039 3.454434 16 6 0 -1.473507 7.892411 5.806009 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863627 7.033492 7.768708 19 6 0 2.979420 4.694997 11.263829 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114470 6.364947 10.059890 22 6 0 0.815828 5.791427 10.910031 23 6 0 2.015231 5.285476 10.389865 24 6 0 2.268810 5.362928 9.014383 25 6 0 1.328918 5.935785 8.172654 26 6 0 0.064171 9.648492 2.730736 27 6 0 1.180771 9.295843 1.972504 28 6 0 1.292597 9.728449 0.660371 29 6 0 0.325426 10.512476 0.051789 30 6 0 -0.793231 10.871531 0.796050 31 6 0 -0.902959 10.438552 2.106960 32 1 0 3.993763 11.848187 6.108803 33 1 0 0.841413 12.589006 3.495946 34 1 0 0.910505 7.991731 5.326742 35 1 0 -2.211844 8.971957 4.139195 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028021 6.773320 10.479555 38 1 0 0.624585 5.739855 11.976436 39 1 0 3.197512 4.971884 8.612776 40 1 0 1.520086 5.989964 7.106783 41 1 0 1.956579 8.684923 2.416855 42 1 0 0.447569 10.832059 -0.976951 43 1 0 -1.582520 11.482809 0.372535 44 1 0 -0.939806 11.085915 4.832637 45 1 0 -0.256298 10.108681 6.144617 46 1 0 -0.477085 6.499359 3.636589 47 1 0 -2.252745 6.509391 3.634591 48 1 0 -1.361430 7.422664 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790528 0.000000 5 N 5.437629 3.888983 5.596774 2.839473 0.000000 6 N 5.918188 5.188622 6.204025 3.084469 1.348401 7 N 7.623481 5.338842 5.635637 4.481774 2.190172 8 N 2.553851 5.260281 7.407542 2.764065 4.368708 9 N 9.343694 12.686287 13.152291 9.015053 10.156658 10 C 7.200608 5.852156 6.175030 4.054932 2.080287 11 C 6.592674 4.030837 5.232572 3.793922 1.345090 12 C 4.083422 3.011661 5.823212 2.419772 1.444008 13 C 4.031018 2.882935 4.878199 1.401640 2.494346 14 C 2.844879 3.002386 5.875037 2.436860 3.842298 15 C 3.713129 3.807955 5.596435 2.953833 5.048276 16 C 1.735386 4.222690 7.158880 2.932896 4.257998 17 C 1.713459 6.328855 9.522842 4.978924 5.913613 18 C 2.540977 6.344317 8.776011 4.075626 5.330347 19 C 8.184337 11.569830 12.251679 7.980681 9.156933 20 C 3.980199 7.628680 9.475713 4.753253 6.040090 21 C 4.696307 8.719649 10.832593 6.077246 7.038114 22 C 6.070203 9.945193 11.629823 6.963822 7.947068 23 C 6.760149 10.211670 11.211514 6.766881 7.989229 24 C 6.292575 9.302964 9.906606 5.608477 7.124736 25 C 4.977725 7.983204 8.967951 4.470127 6.101126 26 C 5.258973 2.373201 3.623438 2.355921 3.014535 27 C 6.417999 3.622422 2.346361 2.645973 3.656085 28 C 7.587224 4.076509 1.342097 4.031131 4.674177 29 C 7.832242 3.615248 2.350053 4.943552 5.149041 30 C 6.917971 2.342494 3.607040 4.794255 4.712975 31 C 5.597736 1.353304 4.065544 3.683143 3.682950 32 H 7.984187 6.927347 6.825302 4.780874 3.122297 33 H 6.780875 3.426221 5.023141 4.279772 2.135418 34 H 4.107567 4.777171 5.736210 0.976542 3.221735 35 H 2.841473 2.284077 6.223287 3.354712 4.114180 36 H 2.448495 7.238963 10.602543 6.042802 6.837486 37 H 4.420317 8.730387 11.362256 6.580455 7.292214 38 H 6.767612 10.808254 12.679051 7.986218 8.798239 39 H 7.118222 9.743070 9.745484 5.795166 7.449796 40 H 4.921006 7.362156 7.956826 3.617950 5.598919 41 H 6.556371 4.511177 2.589502 2.246672 3.767635 42 H 8.866003 4.503257 2.593942 5.987681 6.118053 43 H 7.358201 2.554325 4.507150 5.763672 5.444107 44 H 4.150883 2.310008 6.141867 3.358602 2.072824 45 H 3.490241 3.837746 6.765880 2.723382 2.041691 46 H 4.206340 4.649648 5.473412 2.616815 5.170675 47 H 3.463871 4.388759 6.571204 3.937270 5.953896 48 H 4.608624 3.471172 4.877813 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165232 11.245985 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932374 0.000000 11 C 2.201813 1.320710 5.656394 11.324926 2.084822 12 C 2.429452 3.599285 3.369588 10.038910 3.468086 13 C 3.296248 4.405668 2.967809 10.007290 4.286084 14 C 4.603639 5.889726 2.476340 10.045962 5.720847 15 C 5.732347 6.921331 3.169733 10.357147 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971334 17 C 6.012183 8.027274 2.305312 7.756419 7.328324 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230960 10.370656 6.482976 1.162281 9.083436 20 C 5.612494 7.850209 2.461055 5.390268 6.832286 21 C 6.527308 8.781605 3.730561 4.829838 7.703864 22 C 7.251708 9.502124 4.874919 3.508114 8.319181 23 C 7.175269 9.381411 5.086047 2.591316 8.147593 24 C 6.350478 8.512156 4.248105 3.509706 7.323582 25 C 5.516707 7.707600 2.867416 4.831874 6.624773 26 C 4.029904 4.367320 4.424532 11.343380 4.657590 27 C 4.405098 4.470035 5.182390 11.512806 4.780381 28 C 5.492080 5.049185 6.531702 12.827124 5.631153 29 C 6.183692 5.512565 7.205236 13.915909 6.307433 30 C 5.923179 5.425254 6.685440 13.785928 6.214359 31 C 4.914944 4.873023 5.359981 12.565622 5.439390 32 H 2.099875 2.149909 6.339079 9.630570 1.081780 33 H 3.230546 2.148194 6.152335 12.270755 3.145010 34 H 3.233823 5.008845 1.918664 8.161360 4.367769 35 H 5.082277 6.128906 3.320837 10.942387 6.139609 36 H 6.880998 8.917272 3.349076 7.712241 8.181610 37 H 6.897158 9.108576 4.071664 5.633649 8.099606 38 H 8.084150 10.316572 5.833853 3.489412 9.120580 39 H 6.609872 8.654960 4.888186 3.492786 7.460722 40 H 5.103505 7.185858 2.519627 5.646646 6.187515 41 H 4.193185 4.530801 4.925954 10.705723 4.579118 42 H 7.131740 6.238965 8.278717 14.917979 7.133552 43 H 6.719493 6.099575 7.446000 14.697889 6.984754 44 H 3.257115 3.959034 4.083492 10.970519 4.115810 45 H 2.513537 4.184655 2.758887 9.213833 3.743959 46 H 5.629793 6.947296 2.986555 9.629681 6.653492 47 H 6.630696 7.912299 3.468102 10.536598 7.734312 48 H 6.079513 6.931705 4.176625 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812765 3.912265 4.670028 18 C 6.663247 4.379509 4.265999 3.667915 4.343604 19 C 10.363276 8.961937 8.923794 8.915192 9.256441 20 C 7.376888 5.359671 5.278810 4.930374 5.474306 21 C 8.370712 6.405215 6.525328 6.142851 6.763748 22 C 9.248875 7.484368 7.591473 7.340463 7.878836 23 C 9.245321 7.672704 7.624169 7.538419 7.927535 24 C 8.354861 6.826154 6.591797 6.594007 6.867151 25 C 7.378065 5.627192 5.336124 5.232288 5.557644 26 C 3.298288 2.514118 1.523572 2.534599 2.995492 27 C 3.712761 3.581057 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095517 30 C 4.360859 4.392173 3.848247 4.420257 4.636862 31 C 3.670339 3.108363 2.562049 3.123349 3.615403 32 H 3.129562 4.454551 5.212137 6.624356 7.623705 33 H 1.081186 2.857921 3.577796 4.862021 5.900530 34 H 4.372493 2.655412 1.921994 2.478139 3.071391 35 H 4.906624 2.738084 2.167709 1.093643 2.154328 36 H 8.124337 5.740308 5.872065 4.948582 5.669584 37 H 8.617698 6.560480 6.818301 6.309479 7.041300 38 H 10.089332 8.347515 8.554444 8.272134 8.857643 39 H 8.600618 7.281836 6.932483 7.069981 7.209771 40 H 6.823191 5.136254 4.616785 4.606910 4.785976 41 H 3.998282 3.821009 2.723473 3.860207 3.814030 42 H 5.520427 6.128241 5.434207 6.172841 6.060033 43 H 5.011317 5.073073 4.697482 5.095208 5.350199 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058078 4.217811 2.780721 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288317 6.759532 27 C 4.869350 7.232393 6.549334 10.522910 7.366375 28 C 6.123721 8.524805 7.901934 11.858092 8.746112 29 C 6.573579 8.983549 8.547983 12.907230 9.543139 30 C 5.868357 8.212475 7.959489 12.726227 9.090405 31 C 4.526734 6.850623 6.606918 11.485188 7.761880 32 H 6.755064 7.924998 7.037813 8.875320 7.129682 33 H 5.723046 7.621151 7.213002 11.279471 8.074440 34 H 2.433737 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032563 2.684992 4.592127 2.151248 41 H 4.886709 7.129841 6.270815 9.758825 6.901153 42 H 7.638103 10.050520 9.624703 13.925175 10.613745 43 H 6.513484 8.772838 8.661212 13.620057 9.866842 44 H 3.380940 5.136978 5.004842 9.877469 6.125017 45 H 2.551099 3.918046 3.530341 8.123065 4.475482 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480955 4.392636 9.427240 5.577714 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033061 9.074294 9.028001 7.919009 6.708074 27 C 8.699058 9.606951 9.361161 8.138777 7.053637 28 C 10.081862 10.990132 10.720320 9.476301 8.415463 29 C 10.842397 11.850326 11.706955 10.517731 9.375582 30 C 10.324182 11.431935 11.451321 10.356727 9.125754 31 C 8.970232 10.101686 10.182168 9.139724 7.877108 32 H 7.909146 8.356758 8.081538 7.312759 6.805688 33 H 9.096042 10.058648 10.111653 9.203630 8.147062 34 H 5.108785 6.001951 5.846319 4.728032 3.535703 35 H 6.800743 8.070117 8.398165 7.541140 6.166370 36 H 2.928616 4.249018 5.271975 5.285933 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251516 9.044760 8.667674 7.393274 6.409442 42 H 11.919850 12.916808 12.744672 11.534950 10.414680 43 H 11.054072 12.214038 12.316560 11.267972 10.004389 44 H 7.091748 8.249155 8.559212 7.780410 6.544208 45 H 5.418950 6.518996 6.815077 6.093758 4.902949 46 H 6.434932 7.421304 7.300129 6.144272 4.914789 47 H 6.773296 7.928659 8.083768 7.120462 5.809591 48 H 7.826725 8.928721 8.928242 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615724 6.440109 7.206125 7.217653 33 H 3.136284 3.644305 4.053004 4.054680 3.593219 34 H 3.193804 3.608970 4.993716 5.875509 5.632329 35 H 2.760742 4.038475 4.995558 5.051516 4.098470 36 H 7.294989 8.308510 9.595730 10.023721 9.207851 37 H 8.336888 9.143949 10.513536 11.160260 10.517639 38 H 10.053581 10.631701 12.017007 12.847748 12.383268 39 H 8.141676 8.176618 9.460146 10.594222 10.575116 40 H 5.886791 6.115946 7.455485 8.464825 8.307014 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922819 4.978569 4.044933 45 H 3.459633 4.486914 5.711445 6.133840 5.429310 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004872 4.723968 5.637177 5.958869 5.405160 48 H 2.663115 3.187380 3.925211 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999035 4.948891 0.000000 35 H 2.827376 7.117697 4.776944 3.481404 0.000000 36 H 7.848140 8.728332 8.546205 5.224230 5.204020 37 H 9.140564 8.371144 9.278350 5.638607 6.814368 38 H 11.037106 9.115492 10.903055 7.026459 8.939472 39 H 9.435251 7.361212 9.473843 5.014768 8.079272 40 H 7.117536 6.436911 7.552887 2.747218 5.623714 41 H 3.368710 5.271323 4.201178 3.168947 4.519357 42 H 3.389584 7.988487 4.821699 6.929525 6.058663 43 H 2.135534 8.008321 4.105462 6.553393 4.570355 44 H 2.801741 5.152646 2.686777 3.638924 2.562764 45 H 4.102397 4.592405 3.791100 2.551828 3.022916 46 H 4.247161 7.396641 6.232337 2.647489 3.061983 47 H 4.426497 8.581569 6.823104 3.881605 2.514065 48 H 3.065147 7.872422 5.721176 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457602 0.000000 39 H 6.300537 4.958342 4.303945 0.000000 40 H 4.761948 4.299080 4.957621 2.473512 0.000000 41 H 8.206858 8.807337 10.091245 7.329121 5.426671 42 H 11.086759 12.243458 13.919487 11.570078 9.483825 43 H 9.718845 11.164166 13.134053 11.538735 9.227546 44 H 6.027998 7.105908 9.058782 8.293866 6.098485 45 H 4.823534 5.523756 7.339803 6.663880 4.587498 46 H 5.805576 6.870573 8.446513 6.371678 4.036139 47 H 5.371657 6.958673 8.857629 7.539997 5.153656 48 H 6.700753 8.106610 9.918253 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978342 4.523618 0.000000 45 H 4.562907 7.192735 6.079804 1.772981 0.000000 46 H 3.491011 6.396251 6.058944 4.762472 4.400700 47 H 4.892261 6.873389 5.985406 4.909551 4.820883 48 H 3.550014 5.132247 4.546221 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901861699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000000078 -0.000000350 2 9 0.000000407 0.000000424 0.000000412 3 9 0.000000373 0.000000931 0.000000186 4 8 0.000000011 -0.000000051 0.000000587 5 7 0.000000179 0.000000193 0.000000598 6 7 0.000000130 -0.000000262 0.000000406 7 7 0.000000204 0.000000088 0.000000893 8 7 -0.000000140 -0.000000204 -0.000000129 9 7 -0.000000380 -0.000001329 -0.000000625 10 6 -0.000000047 -0.000000027 0.000000866 11 6 0.000000097 0.000000124 0.000000551 12 6 -0.000000124 -0.000000033 0.000000360 13 6 0.000000112 0.000000089 0.000000001 14 6 0.000000089 0.000000415 -0.000000064 15 6 0.000000098 0.000000439 -0.000000418 16 6 0.000000070 0.000000060 -0.000000232 17 6 -0.000000148 -0.000000527 -0.000000251 18 6 -0.000000091 -0.000000364 -0.000000418 19 6 -0.000000315 -0.000001105 -0.000000531 20 6 -0.000000207 -0.000000606 -0.000000305 21 6 -0.000000272 -0.000000835 -0.000000424 22 6 -0.000000399 -0.000000993 -0.000000440 23 6 -0.000000263 -0.000000984 -0.000000592 24 6 -0.000000145 -0.000000738 -0.000000480 25 6 -0.000000237 -0.000000484 -0.000000468 26 6 -0.000000082 0.000000646 0.000000028 27 6 0.000000221 0.000000655 0.000000102 28 6 0.000000244 0.000000817 0.000000427 29 6 0.000000244 0.000001023 0.000000261 30 6 0.000000244 0.000000897 0.000000408 31 6 0.000000154 0.000000617 0.000000543 32 1 0.000000030 -0.000000208 0.000000778 33 1 0.000000180 0.000000354 0.000000739 34 1 -0.000000018 0.000000212 -0.000000378 35 1 0.000000067 0.000000353 -0.000000110 36 1 -0.000000203 -0.000000563 -0.000000409 37 1 -0.000000252 -0.000000918 -0.000000406 38 1 -0.000000357 -0.000001227 -0.000000489 39 1 -0.000000233 -0.000000643 -0.000000525 40 1 -0.000000143 -0.000000321 -0.000000396 41 1 0.000000091 0.000000576 0.000000021 42 1 0.000000344 0.000001207 0.000000376 43 1 0.000000299 0.000000994 0.000000456 44 1 0.000000040 0.000000193 0.000000353 45 1 0.000000023 -0.000000150 0.000000248 46 1 0.000000008 0.000000348 -0.000000407 47 1 0.000000022 0.000000411 -0.000000471 48 1 0.000000107 0.000000583 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000095 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= -4.68D-11 DEPred=-1.38D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.07910417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -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 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.302588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974935 6.691586 2 9 0 -2.003624 10.810991 2.800694 3 9 0 2.378677 9.373285 -0.043548 4 8 0 1.081971 8.428590 4.470358 5 7 0 1.113428 11.198615 5.093699 6 7 0 2.112953 10.926794 5.956976 7 7 0 2.706336 12.604624 4.562062 8 7 0 -0.487934 7.381315 6.489934 9 7 0 3.762713 4.214037 11.975191 10 6 0 3.041600 11.794654 5.598162 11 6 0 1.484727 12.195783 4.270861 12 6 0 -0.111028 10.433432 5.112738 13 6 0 -0.055891 9.193767 4.179898 14 6 0 -1.351450 8.339805 4.376192 15 6 0 -1.360905 7.115041 3.454438 16 6 0 -1.473499 7.892417 5.806011 17 6 0 -2.183345 7.278048 8.048581 18 6 0 -0.863624 7.033494 7.768711 19 6 0 2.979414 4.694990 11.263837 20 6 0 0.123863 6.440386 8.680175 21 6 0 -0.114482 6.364923 10.059890 22 6 0 0.815813 5.791402 10.910033 23 6 0 2.015227 5.285472 10.389872 24 6 0 2.268819 5.362947 9.014393 25 6 0 1.328929 5.935805 8.172663 26 6 0 0.064171 9.648491 2.730731 27 6 0 1.180766 9.295841 1.972493 28 6 0 1.292583 9.728445 0.660358 29 6 0 0.325409 10.512474 0.051783 30 6 0 -0.793242 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993759 11.848197 6.108823 33 1 0 0.841440 12.588989 3.495920 34 1 0 0.910510 7.991738 5.326743 35 1 0 -2.211837 8.971961 4.139195 36 1 0 -2.733397 7.070415 8.955201 37 1 0 -1.028043 6.773279 10.479552 38 1 0 0.624559 5.739811 11.976435 39 1 0 3.197530 4.971919 8.612790 40 1 0 1.520107 5.990001 7.106795 41 1 0 1.956576 8.684920 2.416838 42 1 0 0.447545 10.832055 -0.976959 43 1 0 -1.582533 11.482809 0.372541 44 1 0 -0.939800 11.085921 4.832627 45 1 0 -0.256296 10.108689 6.144611 46 1 0 -0.477084 6.499359 3.636594 47 1 0 -2.252743 6.509397 3.634597 48 1 0 -1.361426 7.422663 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240815 4.790538 0.000000 5 N 5.437630 3.888976 5.596784 2.839469 0.000000 6 N 5.918183 5.188616 6.204054 3.084474 1.348401 7 N 7.623482 5.338844 5.635650 4.481766 2.190172 8 N 2.553851 5.260275 7.407550 2.764068 4.368709 9 N 9.343695 12.686286 13.152319 9.015063 10.156672 10 C 7.200604 5.852154 6.175062 4.054932 2.080286 11 C 6.592679 4.030836 5.232569 3.793911 1.345090 12 C 4.083423 3.011647 5.823215 2.419771 1.444008 13 C 4.031019 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002380 5.875035 2.436860 3.842295 15 C 3.713124 3.807954 5.596432 2.953836 5.048275 16 C 1.735385 4.222682 7.158881 2.932895 4.257996 17 C 1.713459 6.328847 9.522847 4.978926 5.913619 18 C 2.540977 6.344311 8.776020 4.075630 5.330352 19 C 8.184338 11.569829 12.251706 7.980690 9.156946 20 C 3.980199 7.628675 9.475728 4.753259 6.040098 21 C 4.696307 8.719651 10.832615 6.077260 7.038139 22 C 6.070202 9.945194 11.629849 6.963836 7.947092 23 C 6.760150 10.211668 11.211537 6.766890 7.989240 24 C 6.292576 9.302958 9.906623 5.608478 7.124732 25 C 4.977727 7.983195 8.967964 4.470126 6.101118 26 C 5.258971 2.373200 3.623438 2.355924 3.014538 27 C 6.417998 3.622421 2.346361 2.645981 3.656092 28 C 7.587220 4.076508 1.342097 4.031139 4.674185 29 C 7.832235 3.615248 2.350053 4.943558 5.149047 30 C 6.917963 2.342494 3.607040 4.794259 4.712977 31 C 5.597729 1.353304 4.065544 3.683144 3.682949 32 H 7.984180 6.927345 6.825346 4.780877 3.122297 33 H 6.780884 3.426223 5.023115 4.279755 2.135418 34 H 4.107566 4.777163 5.736219 0.976541 3.221730 35 H 2.841471 2.284069 6.223281 3.354712 4.114177 36 H 2.448494 7.238954 10.602548 6.042805 6.837493 37 H 4.420316 8.730392 11.362281 6.580473 7.292251 38 H 6.767612 10.808258 12.679080 7.986235 8.798273 39 H 7.118224 9.743061 9.745499 5.795162 7.449781 40 H 4.921008 7.362142 7.956831 3.617938 5.598893 41 H 6.556374 4.511176 2.589502 2.246683 3.767644 42 H 8.865996 4.503258 2.593942 5.987688 6.118060 43 H 7.358189 2.554326 4.507151 5.763674 5.444107 44 H 4.150889 2.309992 6.141864 3.358601 2.072825 45 H 3.490241 3.837729 6.765886 2.723382 2.041690 46 H 4.206334 4.649648 5.473415 2.616820 5.170676 47 H 3.463864 4.388755 6.571200 3.937273 5.953894 48 H 4.608620 3.471176 4.877805 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165246 11.245994 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932385 0.000000 11 C 2.201814 1.320710 5.656393 11.324937 2.084822 12 C 2.429451 3.599285 3.369591 10.038925 3.468086 13 C 3.296252 4.405666 2.967812 10.007300 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732351 6.921329 3.169734 10.357149 6.773210 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012182 8.027278 2.305312 7.756420 7.328324 18 C 5.224957 7.352869 1.377458 6.859068 6.529218 19 C 8.230973 10.370664 6.482978 1.162281 9.083445 20 C 5.612498 7.850213 2.461056 5.390269 6.832288 21 C 6.527330 8.781628 3.730564 4.829838 7.703885 22 C 7.251731 9.502148 4.874921 3.508114 8.319203 23 C 7.175279 9.381417 5.086049 2.591316 8.147599 24 C 6.350472 8.512142 4.248105 3.509707 7.323570 25 C 5.516696 7.707583 2.867415 4.831875 6.624757 26 C 4.029915 4.367324 4.424535 11.343392 4.657602 27 C 4.405121 4.470042 5.182397 11.512826 4.780403 28 C 5.492104 5.049197 6.531708 12.827147 5.631180 29 C 6.183711 5.512579 7.205239 13.915928 6.307457 30 C 5.923189 5.425264 6.685441 13.785940 6.214374 31 C 4.914949 4.873028 5.359981 12.565631 5.439398 32 H 2.099875 2.149909 6.339074 9.630580 1.081780 33 H 3.230547 2.148194 6.152335 12.270766 3.145011 34 H 3.233823 5.008836 1.918665 8.161370 4.367766 35 H 5.082273 6.128905 3.320838 10.942391 6.139607 36 H 6.880998 8.917278 3.349076 7.712243 8.181610 37 H 6.897190 9.108615 4.071668 5.633649 8.099640 38 H 8.084182 10.316607 5.833856 3.489412 9.120613 39 H 6.609856 8.654932 4.888185 3.492787 7.460698 40 H 5.103476 7.185822 2.519623 5.646646 6.187480 41 H 4.193212 4.530806 4.925964 10.705748 4.579143 42 H 7.131761 6.238981 8.278721 14.918000 7.133578 43 H 6.719500 6.099585 7.445999 14.697898 6.984766 44 H 3.257112 3.959036 4.083498 10.970535 4.115810 45 H 2.513531 4.184655 2.758890 9.213849 3.743955 46 H 5.629800 6.947295 2.986556 9.629682 6.653498 47 H 6.630697 7.912297 3.468103 10.536598 7.734313 48 H 6.079518 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204862 4.782271 4.812769 3.912265 4.670024 18 C 6.663252 4.379517 4.266004 3.667916 4.343603 19 C 10.363286 8.961951 8.923804 8.915196 9.256443 20 C 7.376895 5.359682 5.278817 4.930376 5.474305 21 C 8.370738 6.405239 6.525343 6.142855 6.763745 22 C 9.248900 7.484391 7.591487 7.340468 7.878834 23 C 9.245330 7.672718 7.624178 7.538423 7.927537 24 C 8.354852 6.826156 6.591799 6.594008 6.867156 25 C 7.378052 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712756 3.581060 2.532267 3.619929 3.662259 28 C 4.377260 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095514 30 C 4.360860 4.392167 3.848246 4.420253 4.636860 31 C 3.670338 3.108356 2.562046 3.123345 3.615402 32 H 3.129562 4.454550 5.212141 6.624355 7.623710 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372482 2.655411 1.921993 2.478137 3.071392 35 H 4.906623 2.738080 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872069 4.948582 5.669579 37 H 8.617738 6.560513 6.818320 6.309485 7.041295 38 H 10.089367 8.347545 8.554462 8.272139 8.857639 39 H 8.600596 7.281830 6.932481 7.069982 7.209778 40 H 6.823159 5.136238 4.616775 4.606909 4.785986 41 H 3.998275 3.821016 2.723477 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060030 43 H 5.011319 5.073065 4.697479 5.095203 5.350197 44 H 2.725015 1.091360 2.188058 2.814061 4.224289 45 H 3.301221 1.091477 2.176543 2.730497 4.173621 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751543 10.288329 6.759539 27 C 4.869351 7.232397 6.549342 10.522929 7.366387 28 C 6.123721 8.524808 7.901940 11.858113 8.746124 29 C 6.573577 8.983548 8.547986 12.907247 9.543147 30 C 5.868353 8.212471 7.959488 12.726238 9.090408 31 C 4.526730 6.850620 6.606918 11.485195 7.761883 32 H 6.755057 7.924994 7.037809 8.875328 7.129681 33 H 5.723045 7.621163 7.213009 11.279481 8.074449 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886713 7.129850 6.270827 9.758849 6.901170 42 H 7.638100 10.050518 9.624706 13.925194 10.613753 43 H 6.513478 8.772831 8.661210 13.620065 9.866843 44 H 3.380943 5.136989 5.004853 9.877485 6.125030 45 H 2.551097 3.918054 3.530350 8.123080 4.475494 46 H 2.764024 4.794092 4.184388 8.566094 5.079599 47 H 2.689797 4.480948 4.392633 9.427240 5.577712 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074309 9.028012 7.919013 6.708075 27 C 8.699077 9.606972 9.361178 8.138788 7.053645 28 C 10.081880 10.990153 10.720339 9.476313 8.415472 29 C 10.842412 11.850343 11.706969 10.517740 9.375588 30 C 10.324192 11.431946 11.451330 10.356730 9.125755 31 C 8.970241 10.101696 10.182174 9.139725 7.877106 32 H 7.909164 8.356778 8.081543 7.312744 6.805669 33 H 9.096069 10.058674 10.111662 9.203621 8.147050 34 H 5.108799 6.001965 5.846329 4.728035 3.535704 35 H 6.800748 8.070122 8.398169 7.541142 6.166371 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251540 9.044786 8.667696 7.393290 6.409454 42 H 11.919865 12.916826 12.744688 11.534960 10.414687 43 H 11.054079 12.214046 12.316566 11.267974 10.004388 44 H 7.091773 8.249180 8.559227 7.780414 6.544209 45 H 5.418976 6.519021 6.815092 6.093761 4.902947 46 H 6.434927 7.421301 7.300130 6.144277 4.914794 47 H 6.773288 7.928652 8.083768 7.120469 5.809598 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615753 6.440145 7.206156 7.217673 33 H 3.136269 3.644283 4.052980 4.054662 3.593208 34 H 3.193806 3.608977 4.993723 5.875513 5.632330 35 H 2.760738 4.038471 4.995552 5.051508 4.098462 36 H 7.294991 8.308515 9.595732 10.023719 9.207846 37 H 8.336906 9.143971 10.513557 11.160277 10.517652 38 H 10.053599 10.631725 12.017032 12.847768 12.383283 39 H 8.141676 8.176624 9.460155 10.594228 10.575116 40 H 5.886784 6.115945 7.455486 8.464825 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978561 4.044921 45 H 3.459632 4.486918 5.711447 6.133839 5.429303 46 H 3.321232 3.652124 4.734628 5.440584 5.223459 47 H 4.004869 4.723965 5.637172 5.958863 5.405155 48 H 2.663112 3.187374 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431993 4.999034 4.948878 0.000000 35 H 2.827369 7.117695 4.776944 3.481402 0.000000 36 H 7.848135 8.728328 8.546220 5.224233 5.204020 37 H 9.140577 8.371175 9.278392 5.638624 6.814374 38 H 11.037119 9.115523 10.903092 7.026476 8.939478 39 H 9.435248 7.361184 9.473820 5.014766 8.079272 40 H 7.117528 6.436875 7.552856 2.747207 5.623712 41 H 3.368710 5.271355 4.201155 3.168958 4.519355 42 H 3.389585 7.988522 4.821682 6.929530 6.058655 43 H 2.135534 8.008337 4.105456 6.553392 4.570346 44 H 2.801730 5.152644 2.686785 3.638923 2.562763 45 H 4.102389 4.592400 3.791104 2.551827 3.022910 46 H 4.247163 7.396649 6.232326 2.647493 3.061983 47 H 4.426494 8.581572 6.823096 3.881606 2.514064 48 H 3.065147 7.872430 5.721165 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299079 4.957620 2.473512 0.000000 41 H 8.206867 8.807365 10.091275 7.329131 5.426673 42 H 11.086756 12.243475 13.919508 11.570087 9.483826 43 H 9.718836 11.164175 13.134064 11.538735 9.227540 44 H 6.028010 7.105944 9.058814 8.293862 6.098473 45 H 4.823543 5.523791 7.339835 6.663874 4.587482 46 H 5.805570 6.870566 8.446507 6.371686 4.036151 47 H 5.371648 6.958659 8.857618 7.540008 5.153672 48 H 6.700748 8.106606 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978333 4.523604 0.000000 45 H 4.562916 7.192733 6.079794 1.772981 0.000000 46 H 3.491014 6.396254 6.058947 4.762474 4.400700 47 H 4.892260 6.873382 5.985401 4.909549 4.820879 48 H 3.550007 5.132243 4.546222 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897190172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3626 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2661 128. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 -0.000000213 -0.000000148 2 9 -0.000000021 0.000000657 0.000000191 3 9 0.000000181 0.000000997 0.000000300 4 8 0.000000073 0.000000380 -0.000000551 5 7 -0.000000024 -0.000000119 0.000000481 6 7 -0.000000047 -0.000000004 0.000000619 7 7 0.000000115 0.000000115 0.000000867 8 7 -0.000000001 -0.000000142 -0.000000356 9 7 -0.000000452 -0.000001219 -0.000000693 10 6 0.000000200 -0.000000137 0.000000569 11 6 0.000000179 0.000000267 0.000000902 12 6 0.000000241 0.000000191 0.000000303 13 6 0.000000040 0.000000390 0.000000221 14 6 -0.000000009 0.000000071 -0.000000170 15 6 0.000000017 0.000000374 -0.000000251 16 6 -0.000000116 -0.000000105 -0.000000149 17 6 -0.000000153 -0.000000303 -0.000000426 18 6 -0.000000175 -0.000000426 -0.000000272 19 6 -0.000000185 -0.000001298 -0.000000453 20 6 -0.000000193 -0.000000578 -0.000000441 21 6 -0.000000274 -0.000000818 -0.000000471 22 6 -0.000000372 -0.000000974 -0.000000480 23 6 -0.000000388 -0.000000882 -0.000000512 24 6 -0.000000296 -0.000000662 -0.000000665 25 6 -0.000000174 -0.000000546 -0.000000422 26 6 0.000000390 0.000000379 0.000000341 27 6 0.000000136 0.000000589 0.000000258 28 6 0.000000247 0.000000895 0.000000145 29 6 0.000000324 0.000000985 0.000000468 30 6 0.000000284 0.000000875 0.000000378 31 6 0.000000187 0.000000706 0.000000082 32 1 0.000000064 -0.000000215 0.000000769 33 1 0.000000179 0.000000354 0.000000795 34 1 0.000000010 -0.000000187 0.000000217 35 1 0.000000066 0.000000258 0.000000049 36 1 -0.000000176 -0.000000575 -0.000000407 37 1 -0.000000259 -0.000000872 -0.000000363 38 1 -0.000000347 -0.000001197 -0.000000474 39 1 -0.000000200 -0.000000682 -0.000000522 40 1 -0.000000128 -0.000000354 -0.000000423 41 1 0.000000189 0.000000469 0.000000182 42 1 0.000000350 0.000001167 0.000000475 43 1 0.000000304 0.000000977 0.000000463 44 1 0.000000134 0.000000101 0.000000478 45 1 -0.000000005 -0.000000076 0.000000291 46 1 0.000000055 0.000000365 -0.000000413 47 1 0.000000045 0.000000392 -0.000000504 48 1 0.000000113 0.000000631 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000696 RMS 0.000000099 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= 6.37D-11 DEPred=-1.30D-11 R=-4.89D+00 Trust test=-4.89D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.24985419D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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-0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.816184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974928 6.691585 2 9 0 -2.003628 10.810988 2.800683 3 9 0 2.378698 9.373296 -0.043527 4 8 0 1.081964 8.428583 4.470357 5 7 0 1.113420 11.198611 5.093705 6 7 0 2.112957 10.926780 5.956965 7 7 0 2.706317 12.604632 4.562068 8 7 0 -0.487941 7.381307 6.489928 9 7 0 3.762722 4.214050 11.975183 10 6 0 3.041598 11.794647 5.598151 11 6 0 1.484706 12.195794 4.270879 12 6 0 -0.111033 10.433425 5.112746 13 6 0 -0.055897 9.193763 4.179900 14 6 0 -1.351456 8.339799 4.376189 15 6 0 -1.360907 7.115038 3.454432 16 6 0 -1.473507 7.892408 5.806007 17 6 0 -2.183348 7.278047 8.048580 18 6 0 -0.863627 7.033491 7.768707 19 6 0 2.979421 4.694999 11.263830 20 6 0 0.123863 6.440386 8.680170 21 6 0 -0.114466 6.364956 10.059890 22 6 0 0.815831 5.791437 10.910032 23 6 0 2.015231 5.285478 10.389865 24 6 0 2.268806 5.362921 9.014381 25 6 0 1.328914 5.935777 8.172652 26 6 0 0.064171 9.648492 2.730736 27 6 0 1.180772 9.295845 1.972505 28 6 0 1.292598 9.728452 0.660372 29 6 0 0.325427 10.512480 0.051791 30 6 0 -0.793230 10.871533 0.796051 31 6 0 -0.902959 10.438552 2.106961 32 1 0 3.993764 11.848184 6.108799 33 1 0 0.841406 12.589010 3.495953 34 1 0 0.910505 7.991729 5.326741 35 1 0 -2.211844 8.971954 4.139193 36 1 0 -2.733397 7.070414 8.955203 37 1 0 -1.028014 6.773336 10.479556 38 1 0 0.624591 5.739872 11.976438 39 1 0 3.197505 4.971871 8.612775 40 1 0 1.520079 5.989949 7.106780 41 1 0 1.956580 8.684924 2.416855 42 1 0 0.447571 10.832064 -0.976949 43 1 0 -1.582519 11.482811 0.372537 44 1 0 -0.939807 11.085912 4.832639 45 1 0 -0.256298 10.108677 6.144618 46 1 0 -0.477084 6.499358 3.636587 47 1 0 -2.252744 6.509389 3.634588 48 1 0 -1.361428 7.422663 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790527 0.000000 5 N 5.437628 3.888983 5.596772 2.839473 0.000000 6 N 5.918190 5.188622 6.204018 3.084468 1.348401 7 N 7.623481 5.338841 5.635635 4.481777 2.190172 8 N 2.553851 5.260280 7.407542 2.764065 4.368708 9 N 9.343694 12.686286 13.152291 9.015053 10.156656 10 C 7.200609 5.852155 6.175023 4.054931 2.080287 11 C 6.592673 4.030836 5.232573 3.793926 1.345090 12 C 4.083420 3.011662 5.823211 2.419772 1.444008 13 C 4.031018 2.882935 4.878199 1.401640 2.494346 14 C 2.844879 3.002386 5.875037 2.436860 3.842298 15 C 3.713130 3.807955 5.596436 2.953833 5.048276 16 C 1.735386 4.222690 7.158880 2.932896 4.257998 17 C 1.713459 6.328854 9.522843 4.978923 5.913611 18 C 2.540977 6.344316 8.776011 4.075625 5.330345 19 C 8.184337 11.569829 12.251679 7.980680 9.156930 20 C 3.980199 7.628678 9.475713 4.753253 6.040088 21 C 4.696307 8.719645 10.832591 6.077243 7.038105 22 C 6.070202 9.945189 11.629821 6.963820 7.947060 23 C 6.760149 10.211669 11.211514 6.766881 7.989226 24 C 6.292574 9.302966 9.906609 5.608479 7.124739 25 C 4.977725 7.983206 8.967954 4.470130 6.101130 26 C 5.258973 2.373201 3.623438 2.355921 3.014534 27 C 6.417999 3.622422 2.346361 2.645973 3.656084 28 C 7.587224 4.076509 1.342097 4.031130 4.674175 29 C 7.832242 3.615248 2.350053 4.943551 5.149039 30 C 6.917971 2.342494 3.607040 4.794255 4.712974 31 C 5.597735 1.353304 4.065544 3.683143 3.682950 32 H 7.984189 6.927346 6.825293 4.780872 3.122297 33 H 6.780872 3.426221 5.023147 4.279777 2.135418 34 H 4.107567 4.777171 5.736209 0.976542 3.221735 35 H 2.841473 2.284076 6.223287 3.354712 4.114180 36 H 2.448495 7.238962 10.602544 6.042802 6.837484 37 H 4.420317 8.730380 11.362251 6.580450 7.292201 38 H 6.767613 10.808249 12.679047 7.986214 8.798228 39 H 7.118222 9.743074 9.745489 5.795170 7.449803 40 H 4.921005 7.362160 7.956831 3.617957 5.598929 41 H 6.556371 4.511177 2.589502 2.246671 3.767634 42 H 8.866004 4.503257 2.593942 5.987681 6.118051 43 H 7.358200 2.554325 4.507150 5.763672 5.444106 44 H 4.150881 2.310010 6.141867 3.358602 2.072824 45 H 3.490241 3.837747 6.765880 2.723382 2.041691 46 H 4.206341 4.649648 5.473413 2.616814 5.170675 47 H 3.463873 4.388759 6.571206 3.937269 5.953897 48 H 4.608624 3.471172 4.877815 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418961 0.000000 9 N 9.165229 11.245984 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932372 0.000000 11 C 2.201813 1.320710 5.656394 11.324924 2.084822 12 C 2.429452 3.599285 3.369586 10.038907 3.468086 13 C 3.296246 4.405668 2.967808 10.007289 4.286083 14 C 4.603638 5.889727 2.476340 10.045962 5.720847 15 C 5.732346 6.921331 3.169733 10.357148 6.773206 16 C 4.700312 6.420543 1.303961 8.888597 5.971335 17 C 6.012183 8.027273 2.305312 7.756419 7.328324 18 C 5.224956 7.352867 1.377458 6.859067 6.529219 19 C 8.230958 10.370655 6.482976 1.162281 9.083435 20 C 5.612492 7.850208 2.461055 5.390268 6.832286 21 C 6.527300 8.781596 3.730560 4.829838 7.703856 22 C 7.251701 9.502117 4.874918 3.508114 8.319174 23 C 7.175267 9.381410 5.086047 2.591316 8.147591 24 C 6.350481 8.512162 4.248105 3.509707 7.323588 25 C 5.516712 7.707607 2.867417 4.831874 6.624780 26 C 4.029901 4.367320 4.424532 11.343379 4.657587 27 C 4.405093 4.470034 5.182390 11.512805 4.780376 28 C 5.492074 5.049182 6.531702 12.827124 5.631147 29 C 6.183687 5.512562 7.205236 13.915908 6.307427 30 C 5.923176 5.425251 6.685440 13.785927 6.214355 31 C 4.914942 4.873021 5.359981 12.565621 5.439387 32 H 2.099875 2.149909 6.339079 9.630569 1.081780 33 H 3.230546 2.148194 6.152335 12.270754 3.145010 34 H 3.233821 5.008847 1.918664 8.161359 4.367769 35 H 5.082277 6.128905 3.320837 10.942387 6.139609 36 H 6.880999 8.917270 3.349076 7.712241 8.181610 37 H 6.897146 9.108563 4.071662 5.633649 8.099594 38 H 8.084139 10.316560 5.833852 3.489413 9.120569 39 H 6.609880 8.654972 4.888187 3.492786 7.460733 40 H 5.103517 7.185872 2.519628 5.646646 6.187528 41 H 4.193179 4.530801 4.925954 10.705723 4.579113 42 H 7.131735 6.238962 8.278718 14.917978 7.133546 43 H 6.719491 6.099572 7.446000 14.697888 6.984751 44 H 3.257115 3.959033 4.083490 10.970515 4.115811 45 H 2.513538 4.184656 2.758885 9.213829 3.743960 46 H 5.629790 6.947297 2.986555 9.629682 6.653491 47 H 6.630695 7.912300 3.468103 10.536600 7.734311 48 H 6.079511 6.931705 4.176625 11.319180 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787860 2.542525 1.564052 0.000000 15 C 5.880322 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812764 3.912265 4.670030 18 C 6.663246 4.379506 4.265998 3.667914 4.343605 19 C 10.363274 8.961934 8.923793 8.915192 9.256442 20 C 7.376887 5.359668 5.278809 4.930374 5.474306 21 C 8.370703 6.405208 6.525324 6.142850 6.763750 22 C 9.248867 7.484361 7.591469 7.340463 7.878838 23 C 9.245319 7.672701 7.624167 7.538419 7.927536 24 C 8.354866 6.826155 6.591798 6.594007 6.867151 25 C 7.378071 5.627194 5.336126 5.232288 5.557643 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712763 3.581056 2.532265 3.619931 3.662262 28 C 4.377264 4.721313 3.806759 4.767251 4.655943 29 C 4.688089 5.080356 4.350369 5.121807 5.095518 30 C 4.360859 4.392173 3.848247 4.420258 4.636863 31 C 3.670339 3.108363 2.562049 3.123350 3.615404 32 H 3.129562 4.454551 5.212135 6.624355 7.623703 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372495 2.655412 1.921995 2.478139 3.071391 35 H 4.906624 2.738085 2.167709 1.093643 2.154328 36 H 8.124334 5.740306 5.872064 4.948582 5.669586 37 H 8.617684 6.560469 6.818294 6.309477 7.041302 38 H 10.089320 8.347506 8.554439 8.272132 8.857645 39 H 8.600628 7.281840 6.932487 7.069983 7.209770 40 H 6.823203 5.136261 4.616790 4.606912 4.785975 41 H 3.998284 3.821008 2.723473 3.860208 3.814031 42 H 5.520427 6.128241 5.434207 6.172842 6.060035 43 H 5.011316 5.073073 4.697482 5.095208 5.350199 44 H 2.725009 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058080 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708495 3.511319 2.170873 1.092995 48 H 5.861869 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501539 3.716230 1.402183 22 C 5.975468 4.403747 3.772426 2.451218 2.423271 23 C 6.322905 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751538 10.288317 6.759531 27 C 4.869350 7.232393 6.549334 10.522910 7.366374 28 C 6.123721 8.524806 7.901934 11.858092 8.746112 29 C 6.573580 8.983549 8.547983 12.907230 9.543139 30 C 5.868357 8.212475 7.959488 12.726227 9.090404 31 C 4.526734 6.850623 6.606918 11.485187 7.761879 32 H 6.755065 7.925000 7.037813 8.875319 7.129682 33 H 5.723046 7.621147 7.213000 11.279469 8.074438 34 H 2.433737 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826266 2.738461 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646853 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886709 7.129841 6.270815 9.758825 6.901153 42 H 7.638103 10.050520 9.624703 13.925175 10.613744 43 H 6.513484 8.772838 8.661212 13.620057 9.866841 44 H 3.380939 5.136974 5.004839 9.877465 6.125014 45 H 2.551099 3.918044 3.530338 8.123061 4.475478 46 H 2.764025 4.794098 4.184392 8.566094 5.079601 47 H 2.689797 4.480957 4.392638 9.427241 5.577716 48 H 3.434259 5.704087 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033058 9.074291 9.028000 7.919011 6.708076 27 C 8.699055 9.606948 9.361160 8.138780 7.053640 28 C 10.081859 10.990129 10.720320 9.476303 8.415466 29 C 10.842394 11.850323 11.706954 10.517733 9.375585 30 C 10.324179 11.431932 11.451320 10.356728 9.125756 31 C 8.970228 10.101683 10.182167 9.139726 7.877110 32 H 7.909139 8.356751 8.081537 7.312765 6.805695 33 H 9.096033 10.058640 10.111651 9.203635 8.147067 34 H 5.108782 6.001949 5.846319 4.728034 3.535706 35 H 6.800742 8.070116 8.398165 7.541141 6.166371 36 H 2.928618 4.249018 5.271975 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251513 9.044757 8.667674 7.393277 6.409444 42 H 11.919847 12.916806 12.744671 11.534952 10.414682 43 H 11.054069 12.214034 12.316559 11.267974 10.004391 44 H 7.091739 8.249148 8.559208 7.780411 6.544209 45 H 5.418941 6.518988 6.815073 6.093759 4.902950 46 H 6.434934 7.421306 7.300131 6.144271 4.914788 47 H 6.773300 7.928663 8.083770 7.120461 5.809589 48 H 7.826726 8.928723 8.928243 7.816235 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629534 5.615718 6.440102 7.206118 7.217648 33 H 3.136288 3.644311 4.053010 4.054684 3.593221 34 H 3.193805 3.608970 4.993716 5.875509 5.632329 35 H 2.760742 4.038476 4.995558 5.051517 4.098470 36 H 7.294989 8.308510 9.595730 10.023721 9.207850 37 H 8.336882 9.143943 10.513530 11.160254 10.517633 38 H 10.053576 10.631696 12.017003 12.847743 12.383264 39 H 8.141680 8.176622 9.460151 10.594226 10.575119 40 H 5.886796 6.115951 7.455490 8.464831 8.307019 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985168 4.922819 4.978569 4.044933 45 H 3.459633 4.486913 5.711445 6.133840 5.429310 46 H 3.321230 3.652122 4.734626 5.440582 5.223457 47 H 4.004873 4.723969 5.637178 5.958870 5.405161 48 H 2.663115 3.187381 3.925213 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479172 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431996 4.999035 4.948895 0.000000 35 H 2.827376 7.117697 4.776943 3.481404 0.000000 36 H 7.848139 8.728333 8.546200 5.224230 5.204020 37 H 9.140558 8.371133 9.278335 5.638603 6.814365 38 H 11.037101 9.115481 10.903043 7.026456 8.939471 39 H 9.435255 7.361223 9.473853 5.014771 8.079274 40 H 7.117540 6.436925 7.552899 2.747225 5.623716 41 H 3.368710 5.271316 4.201185 3.168947 4.519357 42 H 3.389584 7.988480 4.821703 6.929525 6.058664 43 H 2.135534 8.008317 4.105463 6.553393 4.570355 44 H 2.801742 5.152647 2.686774 3.638923 2.562764 45 H 4.102397 4.592406 3.791099 2.551828 3.022917 46 H 4.247161 7.396638 6.232340 2.647489 3.061983 47 H 4.426498 8.581568 6.823106 3.881605 2.514066 48 H 3.065147 7.872419 5.721180 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958343 4.303945 0.000000 40 H 4.761946 4.299080 4.957621 2.473512 0.000000 41 H 8.206858 8.807333 10.091241 7.329126 5.426677 42 H 11.086759 12.243452 13.919483 11.570083 9.483830 43 H 9.718844 11.164160 13.134048 11.538739 9.227550 44 H 6.027995 7.105896 9.058772 8.293870 6.098491 45 H 4.823532 5.523743 7.339793 6.663883 4.587504 46 H 5.805578 6.870576 8.446516 6.371677 4.036137 47 H 5.371659 6.958678 8.857634 7.539995 5.153652 48 H 6.700754 8.106611 9.918255 8.081825 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978342 4.523618 0.000000 45 H 4.562906 7.192735 6.079805 1.772981 0.000000 46 H 3.491012 6.396252 6.058945 4.762471 4.400699 47 H 4.892262 6.873390 5.985407 4.909551 4.820884 48 H 3.550014 5.132249 4.546222 4.414335 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902568329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000033 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000063 -0.000000399 2 9 0.000000403 0.000000424 0.000000440 3 9 0.000000367 0.000000929 0.000000190 4 8 -0.000000003 -0.000000067 0.000000666 5 7 0.000000239 0.000000253 0.000000590 6 7 0.000000102 -0.000000299 0.000000369 7 7 0.000000186 0.000000104 0.000000850 8 7 -0.000000155 -0.000000220 -0.000000086 9 7 -0.000000344 -0.000001356 -0.000000594 10 6 -0.000000055 -0.000000015 0.000000924 11 6 0.000000083 0.000000096 0.000000526 12 6 -0.000000184 -0.000000034 0.000000381 13 6 0.000000089 0.000000059 -0.000000033 14 6 0.000000087 0.000000451 -0.000000045 15 6 0.000000108 0.000000446 -0.000000438 16 6 0.000000051 0.000000096 -0.000000260 17 6 -0.000000116 -0.000000557 -0.000000215 18 6 -0.000000075 -0.000000350 -0.000000441 19 6 -0.000000460 -0.000001008 -0.000000653 20 6 -0.000000193 -0.000000614 -0.000000336 21 6 -0.000000232 -0.000000857 -0.000000386 22 6 -0.000000316 -0.000001035 -0.000000450 23 6 -0.000000248 -0.000000996 -0.000000603 24 6 -0.000000148 -0.000000754 -0.000000366 25 6 -0.000000244 -0.000000482 -0.000000435 26 6 -0.000000105 0.000000649 0.000000037 27 6 0.000000197 0.000000673 0.000000110 28 6 0.000000258 0.000000820 0.000000418 29 6 0.000000243 0.000001016 0.000000248 30 6 0.000000247 0.000000908 0.000000376 31 6 0.000000209 0.000000578 0.000000588 32 1 0.000000048 -0.000000203 0.000000789 33 1 0.000000202 0.000000340 0.000000759 34 1 -0.000000010 0.000000239 -0.000000430 35 1 0.000000070 0.000000343 -0.000000112 36 1 -0.000000217 -0.000000559 -0.000000413 37 1 -0.000000270 -0.000000918 -0.000000400 38 1 -0.000000360 -0.000001226 -0.000000518 39 1 -0.000000249 -0.000000632 -0.000000528 40 1 -0.000000139 -0.000000318 -0.000000398 41 1 0.000000093 0.000000575 0.000000011 42 1 0.000000339 0.000001207 0.000000381 43 1 0.000000297 0.000000997 0.000000452 44 1 0.000000051 0.000000192 0.000000359 45 1 0.000000030 -0.000000163 0.000000227 46 1 0.000000003 0.000000341 -0.000000408 47 1 0.000000020 0.000000411 -0.000000468 48 1 0.000000105 0.000000576 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001356 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000749 RMS 0.000000106 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= -7.09D-11 DEPred=-1.82D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.38705388D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05288 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 0.00000 0.00000 -0.00001 -0.00001 3.03481 D32 -1.13499 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00001 -0.00001 0.99498 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00001 -0.00001 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00001 0.00001 -0.01420 D49 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D50 2.06729 0.00000 0.00000 0.00001 0.00001 2.06729 D51 -1.05777 0.00000 0.00000 0.00001 0.00001 -1.05776 D52 -2.11311 -0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 -0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 -0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 0.00000 0.00000 0.98909 D63 2.36195 0.00000 0.00000 0.00000 0.00000 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34190 -0.00000 0.00000 -0.00000 -0.00000 1.34190 D67 0.30122 0.00000 0.00000 0.00000 0.00000 0.30123 D68 -2.86730 -0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87529 0.00000 0.00000 0.00002 0.00002 2.87532 D74 -0.26789 0.00000 0.00000 0.00002 0.00002 -0.26786 D75 -0.28252 0.00000 0.00000 0.00002 0.00002 -0.28250 D76 2.85748 0.00000 0.00000 0.00002 0.00002 2.85750 D77 3.12958 -0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.878355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974935 6.691585 2 9 0 -2.003624 10.810991 2.800694 3 9 0 2.378676 9.373286 -0.043549 4 8 0 1.081971 8.428590 4.470358 5 7 0 1.113428 11.198616 5.093698 6 7 0 2.112953 10.926795 5.956975 7 7 0 2.706335 12.604625 4.562062 8 7 0 -0.487933 7.381315 6.489934 9 7 0 3.762712 4.214035 11.975192 10 6 0 3.041599 11.794655 5.598162 11 6 0 1.484727 12.195784 4.270861 12 6 0 -0.111028 10.433432 5.112738 13 6 0 -0.055891 9.193767 4.179897 14 6 0 -1.351449 8.339805 4.376192 15 6 0 -1.360904 7.115041 3.454438 16 6 0 -1.473498 7.892417 5.806011 17 6 0 -2.183345 7.278048 8.048581 18 6 0 -0.863623 7.033494 7.768711 19 6 0 2.979413 4.694989 11.263838 20 6 0 0.123864 6.440386 8.680175 21 6 0 -0.114482 6.364925 10.059891 22 6 0 0.815813 5.791403 10.910034 23 6 0 2.015227 5.285471 10.389872 24 6 0 2.268818 5.362944 9.014393 25 6 0 1.328928 5.935803 8.172663 26 6 0 0.064171 9.648491 2.730731 27 6 0 1.180766 9.295841 1.972492 28 6 0 1.292582 9.728446 0.660358 29 6 0 0.325408 10.512474 0.051782 30 6 0 -0.793243 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993758 11.848199 6.108823 33 1 0 0.841439 12.588989 3.495920 34 1 0 0.910511 7.991739 5.326742 35 1 0 -2.211837 8.971961 4.139195 36 1 0 -2.733397 7.070415 8.955201 37 1 0 -1.028042 6.773281 10.479553 38 1 0 0.624560 5.739813 11.976436 39 1 0 3.197528 4.971916 8.612791 40 1 0 1.520106 5.989999 7.106795 41 1 0 1.956576 8.684920 2.416837 42 1 0 0.447544 10.832056 -0.976959 43 1 0 -1.582534 11.482810 0.372542 44 1 0 -0.939800 11.085921 4.832627 45 1 0 -0.256295 10.108688 6.144610 46 1 0 -0.477083 6.499358 3.636594 47 1 0 -2.252742 6.509396 3.634597 48 1 0 -1.361425 7.422663 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240814 4.790538 0.000000 5 N 5.437629 3.888975 5.596784 2.839469 0.000000 6 N 5.918182 5.188615 6.204055 3.084474 1.348401 7 N 7.623482 5.338843 5.635651 4.481767 2.190172 8 N 2.553851 5.260274 7.407550 2.764068 4.368709 9 N 9.343695 12.686287 13.152322 9.015064 10.156674 10 C 7.200603 5.852153 6.175063 4.054933 2.080286 11 C 6.592678 4.030835 5.232569 3.793911 1.345090 12 C 4.083423 3.011647 5.823215 2.419771 1.444008 13 C 4.031018 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002380 5.875035 2.436860 3.842295 15 C 3.713124 3.807954 5.596432 2.953836 5.048275 16 C 1.735385 4.222681 7.158881 2.932895 4.257995 17 C 1.713459 6.328846 9.522847 4.978926 5.913619 18 C 2.540977 6.344310 8.776020 4.075630 5.330352 19 C 8.184338 11.569829 12.251708 7.980691 9.156948 20 C 3.980199 7.628675 9.475729 4.753260 6.040099 21 C 4.696307 8.719650 10.832616 6.077260 7.038139 22 C 6.070202 9.945193 11.629850 6.963836 7.947093 23 C 6.760150 10.211668 11.211539 6.766891 7.989242 24 C 6.292576 9.302958 9.906626 5.608480 7.124734 25 C 4.977727 7.983196 8.967966 4.470127 6.101120 26 C 5.258971 2.373199 3.623438 2.355924 3.014538 27 C 6.417998 3.622421 2.346361 2.645982 3.656092 28 C 7.587220 4.076508 1.342097 4.031139 4.674185 29 C 7.832235 3.615248 2.350053 4.943559 5.149046 30 C 6.917962 2.342494 3.607040 4.794259 4.712976 31 C 5.597728 1.353304 4.065544 3.683144 3.682949 32 H 7.984180 6.927345 6.825347 4.780878 3.122297 33 H 6.780883 3.426222 5.023115 4.279755 2.135418 34 H 4.107566 4.777163 5.736219 0.976541 3.221730 35 H 2.841471 2.284069 6.223281 3.354712 4.114177 36 H 2.448494 7.238953 10.602548 6.042805 6.837493 37 H 4.420316 8.730391 11.362281 6.580473 7.292249 38 H 6.767612 10.808258 12.679081 7.986235 8.798272 39 H 7.118224 9.743062 9.745502 5.795164 7.449784 40 H 4.921008 7.362143 7.956833 3.617940 5.598896 41 H 6.556374 4.511176 2.589501 2.246684 3.767645 42 H 8.865995 4.503258 2.593943 5.987689 6.118059 43 H 7.358188 2.554326 4.507151 5.763674 5.444106 44 H 4.150888 2.309991 6.141864 3.358601 2.072825 45 H 3.490241 3.837729 6.765886 2.723382 2.041690 46 H 4.206334 4.649649 5.473416 2.616820 5.170677 47 H 3.463864 4.388755 6.571200 3.937273 5.953894 48 H 4.608620 3.471177 4.877805 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165248 11.245996 7.628087 0.000000 10 C 1.320725 1.357187 5.721052 9.932387 0.000000 11 C 2.201814 1.320710 5.656393 11.324939 2.084822 12 C 2.429451 3.599285 3.369592 10.038926 3.468086 13 C 3.296251 4.405666 2.967813 10.007301 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732350 6.921329 3.169734 10.357149 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012182 8.027278 2.305312 7.756420 7.328323 18 C 5.224957 7.352870 1.377458 6.859068 6.529219 19 C 8.230975 10.370666 6.482978 1.162281 9.083447 20 C 5.612499 7.850214 2.461056 5.390269 6.832290 21 C 6.527330 8.781628 3.730564 4.829838 7.703885 22 C 7.251731 9.502148 4.874921 3.508114 8.319203 23 C 7.175281 9.381419 5.086049 2.591316 8.147602 24 C 6.350475 8.512145 4.248105 3.509707 7.323574 25 C 5.516699 7.707586 2.867415 4.831875 6.624760 26 C 4.029915 4.367325 4.424535 11.343394 4.657602 27 C 4.405121 4.470043 5.182398 11.512828 4.780403 28 C 5.492104 5.049197 6.531709 12.827149 5.631180 29 C 6.183711 5.512579 7.205239 13.915929 6.307457 30 C 5.923189 5.425264 6.685441 13.785941 6.214374 31 C 4.914949 4.873028 5.359981 12.565631 5.439398 32 H 2.099875 2.149909 6.339074 9.630583 1.081780 33 H 3.230547 2.148194 6.152335 12.270768 3.145011 34 H 3.233823 5.008836 1.918666 8.161371 4.367766 35 H 5.082273 6.128905 3.320839 10.942392 6.139607 36 H 6.880998 8.917278 3.349076 7.712242 8.181610 37 H 6.897189 9.108613 4.071668 5.633649 8.099639 38 H 8.084182 10.316607 5.833856 3.489412 9.120613 39 H 6.609860 8.654937 4.888185 3.492787 7.460702 40 H 5.103480 7.185826 2.519624 5.646647 6.187484 41 H 4.193213 4.530807 4.925965 10.705750 4.579144 42 H 7.131761 6.238982 8.278721 14.918002 7.133579 43 H 6.719499 6.099585 7.445999 14.697899 6.984766 44 H 3.257112 3.959036 4.083498 10.970537 4.115809 45 H 2.513531 4.184655 2.758890 9.213851 3.743955 46 H 5.629800 6.947296 2.986555 9.629682 6.653499 47 H 6.630697 7.912297 3.468103 10.536598 7.734313 48 H 6.079518 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564050 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965419 2.519398 1.503142 2.479292 17 C 7.204862 4.782271 4.812769 3.912265 4.670024 18 C 6.663252 4.379517 4.266004 3.667916 4.343603 19 C 10.363288 8.961952 8.923805 8.915196 9.256443 20 C 7.376896 5.359682 5.278817 4.930376 5.474305 21 C 8.370738 6.405239 6.525343 6.142855 6.763745 22 C 9.248900 7.484391 7.591488 7.340468 7.878834 23 C 9.245332 7.672719 7.624178 7.538423 7.927537 24 C 8.354854 6.826158 6.591800 6.594009 6.867156 25 C 7.378055 5.627192 5.336125 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712756 3.581060 2.532267 3.619929 3.662259 28 C 4.377261 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095514 30 C 4.360859 4.392167 3.848245 4.420253 4.636861 31 C 3.670337 3.108355 2.562046 3.123345 3.615402 32 H 3.129562 4.454550 5.212142 6.624355 7.623710 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372483 2.655411 1.921993 2.478137 3.071392 35 H 4.906623 2.738080 2.167707 1.093643 2.154328 36 H 8.124347 5.740316 5.872069 4.948582 5.669579 37 H 8.617737 6.560512 6.818320 6.309485 7.041295 38 H 10.089367 8.347545 8.554462 8.272139 8.857639 39 H 8.600600 7.281832 6.932482 7.069982 7.209778 40 H 6.823162 5.136241 4.616777 4.606910 4.785985 41 H 3.998276 3.821016 2.723478 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060030 43 H 5.011318 5.073064 4.697479 5.095203 5.350197 44 H 2.725015 1.091360 2.188058 2.814061 4.224289 45 H 3.301221 1.091477 2.176543 2.730497 4.173621 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708492 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716230 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751543 10.288330 6.759540 27 C 4.869351 7.232398 6.549342 10.522931 7.366388 28 C 6.123721 8.524808 7.901941 11.858115 8.746125 29 C 6.573577 8.983548 8.547987 12.907249 9.543148 30 C 5.868353 8.212471 7.959488 12.726239 9.090409 31 C 4.526729 6.850620 6.606918 11.485196 7.761883 32 H 6.755057 7.924994 7.037809 8.875331 7.129683 33 H 5.723045 7.621163 7.213009 11.279483 8.074449 34 H 2.433734 4.182069 3.166858 7.099156 3.777700 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490048 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886714 7.129850 6.270828 9.758851 6.901171 42 H 7.638100 10.050518 9.624706 13.925196 10.613754 43 H 6.513478 8.772831 8.661209 13.620066 9.866843 44 H 3.380943 5.136989 5.004853 9.877486 6.125030 45 H 2.551096 3.918054 3.530350 8.123081 4.475494 46 H 2.764024 4.794091 4.184388 8.566094 5.079598 47 H 2.689797 4.480948 4.392633 9.427240 5.577712 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074309 9.028012 7.919014 6.708077 27 C 8.699077 9.606973 9.361180 8.138790 7.053647 28 C 10.081881 10.990153 10.720340 9.476315 8.415474 29 C 10.842412 11.850343 11.706970 10.517742 9.375589 30 C 10.324192 11.431946 11.451330 10.356731 9.125756 31 C 8.970240 10.101695 10.182174 9.139726 7.877107 32 H 7.909164 8.356778 8.081545 7.312748 6.805673 33 H 9.096069 10.058674 10.111664 9.203623 8.147052 34 H 5.108799 6.001965 5.846330 4.728036 3.535705 35 H 6.800748 8.070122 8.398169 7.541142 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251541 9.044787 8.667698 7.393292 6.409456 42 H 11.919865 12.916827 12.744689 11.534962 10.414688 43 H 11.054078 12.214046 12.316566 11.267975 10.004388 44 H 7.091773 8.249180 8.559228 7.780415 6.544210 45 H 5.418976 6.519021 6.815093 6.093762 4.902949 46 H 6.434927 7.421301 7.300130 6.144276 4.914794 47 H 6.773288 7.928652 8.083768 7.120468 5.809597 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615753 6.440145 7.206156 7.217673 33 H 3.136270 3.644283 4.052980 4.054662 3.593207 34 H 3.193806 3.608977 4.993724 5.875513 5.632330 35 H 2.760738 4.038471 4.995551 5.051508 4.098461 36 H 7.294991 8.308515 9.595732 10.023718 9.207845 37 H 8.336906 9.143971 10.513557 11.160277 10.517651 38 H 10.053599 10.631726 12.017033 12.847768 12.383283 39 H 8.141678 8.176627 9.460158 10.594231 10.575118 40 H 5.886786 6.115947 7.455489 8.464827 8.307011 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978561 4.044921 45 H 3.459631 4.486918 5.711447 6.133838 5.429302 46 H 3.321232 3.652125 4.734629 5.440585 5.223460 47 H 4.004869 4.723965 5.637172 5.958863 5.405155 48 H 2.663112 3.187374 3.925205 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431993 4.999035 4.948878 0.000000 35 H 2.827369 7.117695 4.776944 3.481402 0.000000 36 H 7.848135 8.728328 8.546220 5.224234 5.204019 37 H 9.140576 8.371173 9.278391 5.638624 6.814374 38 H 11.037119 9.115523 10.903092 7.026476 8.939478 39 H 9.435250 7.361189 9.473824 5.014768 8.079273 40 H 7.117529 6.436879 7.552860 2.747209 5.623713 41 H 3.368710 5.271356 4.201155 3.168959 4.519355 42 H 3.389585 7.988522 4.821682 6.929531 6.058655 43 H 2.135534 8.008337 4.105456 6.553392 4.570346 44 H 2.801730 5.152644 2.686785 3.638923 2.562762 45 H 4.102388 4.592399 3.791105 2.551827 3.022910 46 H 4.247164 7.396650 6.232327 2.647493 3.061983 47 H 4.426494 8.581572 6.823096 3.881606 2.514064 48 H 3.065148 7.872430 5.721165 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299079 4.957620 2.473512 0.000000 41 H 8.206868 8.807365 10.091276 7.329134 5.426676 42 H 11.086755 12.243475 13.919509 11.570089 9.483828 43 H 9.718835 11.164174 13.134064 11.538736 9.227541 44 H 6.028009 7.105942 9.058813 8.293864 6.098475 45 H 4.823542 5.523790 7.339834 6.663876 4.587484 46 H 5.805570 6.870566 8.446507 6.371686 4.036150 47 H 5.371648 6.958660 8.857619 7.540007 5.153671 48 H 6.700748 8.106607 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978333 4.523603 0.000000 45 H 4.562917 7.192733 6.079794 1.772981 0.000000 46 H 3.491015 6.396255 6.058948 4.762474 4.400700 47 H 4.892260 6.873382 5.985401 4.909549 4.820879 48 H 3.550007 5.132243 4.546222 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896785002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000033 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000238 -0.000000084 2 9 -0.000000094 0.000000687 0.000000215 3 9 0.000000142 0.000001008 0.000000332 4 8 0.000000114 0.000000423 -0.000000679 5 7 -0.000000092 -0.000000137 0.000000419 6 7 -0.000000035 -0.000000006 0.000000708 7 7 0.000000053 0.000000079 0.000000884 8 7 0.000000094 -0.000000158 -0.000000378 9 7 -0.000000401 -0.000001247 -0.000000645 10 6 0.000000241 -0.000000110 0.000000493 11 6 0.000000255 0.000000308 0.000000943 12 6 0.000000290 0.000000191 0.000000280 13 6 0.000000049 0.000000420 0.000000269 14 6 0.000000016 0.000000025 -0.000000199 15 6 0.000000004 0.000000372 -0.000000230 16 6 -0.000000213 -0.000000106 -0.000000154 17 6 -0.000000170 -0.000000278 -0.000000475 18 6 -0.000000269 -0.000000421 -0.000000212 19 6 -0.000000486 -0.000001117 -0.000000736 20 6 -0.000000186 -0.000000566 -0.000000468 21 6 -0.000000266 -0.000000834 -0.000000393 22 6 -0.000000173 -0.000001058 -0.000000552 23 6 -0.000000284 -0.000000945 -0.000000392 24 6 -0.000000330 -0.000000677 -0.000000464 25 6 -0.000000089 -0.000000589 -0.000000414 26 6 0.000000384 0.000000363 0.000000408 27 6 0.000000198 0.000000565 0.000000210 28 6 0.000000215 0.000000937 0.000000061 29 6 0.000000334 0.000000966 0.000000533 30 6 0.000000332 0.000000859 0.000000348 31 6 0.000000189 0.000000742 -0.000000055 32 1 0.000000053 -0.000000223 0.000000766 33 1 0.000000174 0.000000350 0.000000800 34 1 -0.000000017 -0.000000240 0.000000318 35 1 0.000000059 0.000000270 0.000000054 36 1 -0.000000161 -0.000000573 -0.000000423 37 1 -0.000000274 -0.000000859 -0.000000369 38 1 -0.000000368 -0.000001178 -0.000000519 39 1 -0.000000241 -0.000000661 -0.000000535 40 1 -0.000000135 -0.000000350 -0.000000449 41 1 0.000000199 0.000000454 0.000000208 42 1 0.000000347 0.000001158 0.000000504 43 1 0.000000311 0.000000967 0.000000478 44 1 0.000000123 0.000000103 0.000000478 45 1 -0.000000009 -0.000000079 0.000000314 46 1 0.000000068 0.000000367 -0.000000409 47 1 0.000000044 0.000000392 -0.000000504 48 1 0.000000115 0.000000643 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000810 RMS 0.000000115 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= 5.78D-11 DEPred=-1.88D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.65553457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 -0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.393839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963644 7.974928 6.691585 2 9 0 -2.003629 10.810987 2.800682 3 9 0 2.378701 9.373298 -0.043525 4 8 0 1.081964 8.428582 4.470357 5 7 0 1.113419 11.198612 5.093706 6 7 0 2.112957 10.926780 5.956963 7 7 0 2.706314 12.604635 4.562068 8 7 0 -0.487941 7.381306 6.489928 9 7 0 3.762723 4.214050 11.975182 10 6 0 3.041597 11.794648 5.598149 11 6 0 1.484702 12.195796 4.270881 12 6 0 -0.111034 10.433424 5.112747 13 6 0 -0.055897 9.193762 4.179901 14 6 0 -1.351457 8.339798 4.376189 15 6 0 -1.360907 7.115037 3.454432 16 6 0 -1.473508 7.892407 5.806007 17 6 0 -2.183348 7.278047 8.048580 18 6 0 -0.863627 7.033491 7.768707 19 6 0 2.979421 4.694999 11.263829 20 6 0 0.123862 6.440386 8.680169 21 6 0 -0.114463 6.364961 10.059890 22 6 0 0.815834 5.791443 10.910033 23 6 0 2.015231 5.285478 10.389865 24 6 0 2.268803 5.362915 9.014380 25 6 0 1.328911 5.935770 8.172651 26 6 0 0.064171 9.648492 2.730737 27 6 0 1.180773 9.295845 1.972506 28 6 0 1.292600 9.728454 0.660374 29 6 0 0.325430 10.512481 0.051792 30 6 0 -0.793229 10.871533 0.796052 31 6 0 -0.902959 10.438552 2.106961 32 1 0 3.993764 11.848184 6.108795 33 1 0 0.841400 12.589014 3.495957 34 1 0 0.910505 7.991727 5.326741 35 1 0 -2.211844 8.971953 4.139192 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028009 6.773347 10.479557 38 1 0 0.624597 5.739883 11.976439 39 1 0 3.197500 4.971860 8.612773 40 1 0 1.520073 5.989938 7.106778 41 1 0 1.956581 8.684925 2.416857 42 1 0 0.447574 10.832066 -0.976948 43 1 0 -1.582518 11.482811 0.372536 44 1 0 -0.939809 11.085910 4.832641 45 1 0 -0.256298 10.108676 6.144619 46 1 0 -0.477083 6.499357 3.636586 47 1 0 -2.252742 6.509388 3.634587 48 1 0 -1.361427 7.422663 2.405872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709638 5.418605 0.000000 4 O 4.637521 4.240819 4.790527 0.000000 5 N 5.437627 3.888983 5.596771 2.839474 0.000000 6 N 5.918190 5.188622 6.204014 3.084467 1.348401 7 N 7.623479 5.338840 5.635633 4.481778 2.190172 8 N 2.553851 5.260281 7.407542 2.764065 4.368709 9 N 9.343693 12.686285 13.152288 9.015051 10.156655 10 C 7.200609 5.852154 6.175018 4.054931 2.080287 11 C 6.592671 4.030835 5.232574 3.793928 1.345090 12 C 4.083419 3.011663 5.823211 2.419772 1.444008 13 C 4.031018 2.882935 4.878199 1.401639 2.494346 14 C 2.844879 3.002386 5.875038 2.436860 3.842298 15 C 3.713131 3.807956 5.596437 2.953832 5.048276 16 C 1.735386 4.222690 7.158881 2.932896 4.257999 17 C 1.713459 6.328854 9.522843 4.978923 5.913610 18 C 2.540977 6.344316 8.776010 4.075625 5.330345 19 C 8.184336 11.569828 12.251677 7.980679 9.156929 20 C 3.980199 7.628679 9.475712 4.753252 6.040087 21 C 4.696307 8.719644 10.832588 6.077240 7.038101 22 C 6.070203 9.945187 11.629818 6.963817 7.947055 23 C 6.760148 10.211668 11.211512 6.766880 7.989225 24 C 6.292574 9.302967 9.906609 5.608480 7.124743 25 C 4.977725 7.983207 8.967954 4.470131 6.101134 26 C 5.258973 2.373201 3.623438 2.355920 3.014534 27 C 6.418000 3.622422 2.346361 2.645972 3.656083 28 C 7.587225 4.076509 1.342097 4.031130 4.674174 29 C 7.832243 3.615248 2.350052 4.943551 5.149038 30 C 6.917972 2.342494 3.607040 4.794255 4.712973 31 C 5.597736 1.353304 4.065544 3.683143 3.682949 32 H 7.984189 6.927345 6.825286 4.780872 3.122297 33 H 6.780869 3.426219 5.023152 4.279780 2.135418 34 H 4.107567 4.777172 5.736209 0.976542 3.221736 35 H 2.841473 2.284077 6.223287 3.354712 4.114180 36 H 2.448495 7.238962 10.602544 6.042801 6.837482 37 H 4.420318 8.730377 11.362247 6.580446 7.292193 38 H 6.767613 10.808246 12.679043 7.986211 8.798221 39 H 7.118221 9.743076 9.745490 5.795173 7.449810 40 H 4.921005 7.362163 7.956834 3.617961 5.598938 41 H 6.556371 4.511177 2.589502 2.246670 3.767633 42 H 8.866004 4.503257 2.593942 5.987680 6.118050 43 H 7.358201 2.554325 4.507150 5.763672 5.444105 44 H 4.150878 2.310011 6.141867 3.358602 2.072824 45 H 3.490239 3.837749 6.765879 2.723382 2.041691 46 H 4.206342 4.649648 5.473413 2.616813 5.170675 47 H 3.463874 4.388759 6.571207 3.937269 5.953897 48 H 4.608626 3.471172 4.877816 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165229 11.245985 7.628084 0.000000 10 C 1.320725 1.357187 5.721057 9.932373 0.000000 11 C 2.201813 1.320710 5.656395 11.324924 2.084822 12 C 2.429452 3.599285 3.369586 10.038905 3.468086 13 C 3.296245 4.405668 2.967808 10.007287 4.286082 14 C 4.603639 5.889727 2.476340 10.045961 5.720847 15 C 5.732345 6.921331 3.169733 10.357147 6.773206 16 C 4.700313 6.420544 1.303961 8.888596 5.971336 17 C 6.012183 8.027272 2.305312 7.756419 7.328324 18 C 5.224957 7.352867 1.377458 6.859067 6.529220 19 C 8.230958 10.370656 6.482975 1.162281 9.083435 20 C 5.612493 7.850209 2.461055 5.390268 6.832287 21 C 6.527296 8.781592 3.730560 4.829838 7.703853 22 C 7.251697 9.502113 4.874918 3.508114 8.319170 23 C 7.175267 9.381411 5.086047 2.591315 8.147592 24 C 6.350486 8.512168 4.248105 3.509706 7.323594 25 C 5.516718 7.707613 2.867417 4.831874 6.624787 26 C 4.029899 4.367319 4.424532 11.343377 4.657585 27 C 4.405090 4.470033 5.182390 11.512803 4.780373 28 C 5.492070 5.049181 6.531702 12.827122 5.631143 29 C 6.183684 5.512559 7.205236 13.915906 6.307423 30 C 5.923173 5.425248 6.685440 13.785925 6.214351 31 C 4.914940 4.873019 5.359981 12.565620 5.439385 32 H 2.099875 2.149909 6.339081 9.630570 1.081780 33 H 3.230546 2.148194 6.152336 12.270754 3.145010 34 H 3.233822 5.008849 1.918664 8.161358 4.367770 35 H 5.082278 6.128905 3.320837 10.942387 6.139609 36 H 6.880999 8.917269 3.349076 7.712241 8.181610 37 H 6.897139 9.108554 4.071661 5.633649 8.099586 38 H 8.084133 10.316553 5.833851 3.489413 9.120562 39 H 6.609888 8.654983 4.888187 3.492785 7.460744 40 H 5.103527 7.185884 2.519629 5.646646 6.187540 41 H 4.193175 4.530801 4.925953 10.705720 4.579110 42 H 7.131732 6.238959 8.278717 14.917976 7.133541 43 H 6.719489 6.099569 7.446000 14.697886 6.984748 44 H 3.257116 3.959033 4.083489 10.970513 4.115811 45 H 2.513539 4.184656 2.758885 9.213827 3.743960 46 H 5.629789 6.947298 2.986554 9.629681 6.653490 47 H 6.630695 7.912300 3.468102 10.536599 7.734311 48 H 6.079509 6.931705 4.176625 11.319178 6.977930 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787860 2.542525 1.564052 0.000000 15 C 5.880323 3.914573 2.559385 1.532894 0.000000 16 C 5.443048 2.965419 2.519398 1.503142 2.479292 17 C 7.204849 4.782259 4.812764 3.912265 4.670031 18 C 6.663245 4.379505 4.265997 3.667914 4.343605 19 C 10.363274 8.961932 8.923792 8.915191 9.256441 20 C 7.376886 5.359667 5.278808 4.930373 5.474306 21 C 8.370698 6.405203 6.525322 6.142849 6.763750 22 C 9.248863 7.484356 7.591467 7.340462 7.878838 23 C 9.245319 7.672700 7.624166 7.538419 7.927536 24 C 8.354871 6.826157 6.591799 6.594007 6.867150 25 C 7.378076 5.627196 5.336128 5.232289 5.557642 26 C 3.298289 2.514118 1.523572 2.534600 2.995492 27 C 3.712764 3.581056 2.532265 3.619932 3.662262 28 C 4.377265 4.721313 3.806759 4.767251 4.655943 29 C 4.688089 5.080356 4.350369 5.121807 5.095519 30 C 4.360858 4.392174 3.848247 4.420258 4.636864 31 C 3.670338 3.108364 2.562049 3.123350 3.615404 32 H 3.129561 4.454551 5.212134 6.624355 7.623702 33 H 1.081186 2.857920 3.577801 4.862023 5.900534 34 H 4.372498 2.655412 1.921995 2.478139 3.071391 35 H 4.906624 2.738085 2.167709 1.093643 2.154328 36 H 8.124332 5.740304 5.872063 4.948583 5.669587 37 H 8.617675 6.560461 6.818290 6.309476 7.041303 38 H 10.089313 8.347500 8.554436 8.272131 8.857646 39 H 8.600637 7.281844 6.932489 7.069983 7.209768 40 H 6.823214 5.136267 4.616794 4.606913 4.785972 41 H 3.998286 3.821007 2.723473 3.860208 3.814031 42 H 5.520426 6.128241 5.434207 6.172842 6.060035 43 H 5.011315 5.073074 4.697482 5.095209 5.350200 44 H 2.725008 1.091360 2.188057 2.814060 4.224289 45 H 3.301218 1.091477 2.176544 2.730503 4.173624 46 H 6.058081 4.217810 2.780720 2.167663 1.092422 47 H 6.834369 4.708495 3.511319 2.170873 1.092995 48 H 5.861870 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735619 6.607884 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719705 3.026446 2.501539 3.716229 1.402183 22 C 5.975468 4.403748 3.772426 2.451217 2.423271 23 C 6.322905 5.203845 4.267768 1.429035 2.798954 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751538 10.288315 6.759531 27 C 4.869350 7.232392 6.549333 10.522908 7.366373 28 C 6.123721 8.524805 7.901933 11.858089 8.746111 29 C 6.573580 8.983549 8.547983 12.907228 9.543138 30 C 5.868358 8.212475 7.959488 12.726225 9.090403 31 C 4.526734 6.850623 6.606918 11.485186 7.761879 32 H 6.755066 7.925000 7.037815 8.875321 7.129684 33 H 5.723045 7.621145 7.212999 11.279469 8.074437 34 H 2.433737 4.182066 3.166854 7.099143 3.777691 35 H 2.118686 4.260686 4.329977 9.798061 5.699546 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581932 2.162282 38 H 6.863646 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684992 4.592127 2.151248 41 H 4.886709 7.129840 6.270814 9.758822 6.901152 42 H 7.638103 10.050520 9.624702 13.925173 10.613744 43 H 6.513485 8.772838 8.661212 13.620055 9.866841 44 H 3.380938 5.136972 5.004837 9.877463 6.125012 45 H 2.551099 3.918042 3.530337 8.123059 4.475477 46 H 2.764025 4.794100 4.184392 8.566093 5.079601 47 H 2.689798 4.480959 4.392638 9.427240 5.577716 48 H 3.434259 5.704088 5.399931 10.234574 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033055 9.074288 9.027999 7.919012 6.708077 27 C 8.699052 9.606945 9.361159 8.138780 7.053641 28 C 10.081856 10.990126 10.720319 9.476303 8.415467 29 C 10.842392 11.850320 11.706953 10.517733 9.375586 30 C 10.324176 11.431929 11.451319 10.356729 9.125757 31 C 8.970226 10.101680 10.182166 9.139727 7.877111 32 H 7.909135 8.356748 8.081539 7.312772 6.805702 33 H 9.096028 10.058635 10.111651 9.203639 8.147072 34 H 5.108780 6.001946 5.846318 4.728035 3.535707 35 H 6.800741 8.070115 8.398165 7.541141 6.166372 36 H 2.928619 4.249019 5.271975 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251510 9.044754 8.667672 7.393277 6.409445 42 H 11.919845 12.916803 12.744670 11.534952 10.414683 43 H 11.054067 12.214032 12.316558 11.267975 10.004392 44 H 7.091734 8.249143 8.559206 7.780412 6.544211 45 H 5.418936 6.518983 6.815071 6.093760 4.902952 46 H 6.434935 7.421307 7.300130 6.144270 4.914786 47 H 6.773302 7.928664 8.083769 7.120459 5.809587 48 H 7.826726 8.928723 8.928243 7.816234 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629531 5.615713 6.440096 7.206113 7.217644 33 H 3.136291 3.644316 4.053014 4.054687 3.593222 34 H 3.193805 3.608969 4.993716 5.875508 5.632330 35 H 2.760742 4.038476 4.995558 5.051517 4.098471 36 H 7.294989 8.308510 9.595730 10.023721 9.207851 37 H 8.336878 9.143939 10.513527 11.160251 10.517629 38 H 10.053573 10.631692 12.016999 12.847739 12.383260 39 H 8.141682 8.176624 9.460152 10.594228 10.575121 40 H 5.886799 6.115954 7.455493 8.464833 8.307022 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985169 4.922819 4.978570 4.044934 45 H 3.459633 4.486913 5.711444 6.133840 5.429311 46 H 3.321230 3.652122 4.734626 5.440583 5.223457 47 H 4.004873 4.723969 5.637179 5.958871 5.405162 48 H 2.663115 3.187382 3.925214 4.234874 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431996 4.999035 4.948898 0.000000 35 H 2.827377 7.117697 4.776943 3.481405 0.000000 36 H 7.848139 8.728334 8.546197 5.224230 5.204021 37 H 9.140554 8.371125 9.278326 5.638599 6.814364 38 H 11.037098 9.115475 10.903035 7.026453 8.939470 39 H 9.435257 7.361235 9.473861 5.014773 8.079274 40 H 7.117544 6.436938 7.552909 2.747229 5.623717 41 H 3.368710 5.271312 4.201189 3.168946 4.519357 42 H 3.389584 7.988473 4.821706 6.929525 6.058664 43 H 2.135534 8.008313 4.105463 6.553394 4.570356 44 H 2.801743 5.152647 2.686773 3.638923 2.562764 45 H 4.102398 4.592407 3.791098 2.551827 3.022918 46 H 4.247161 7.396637 6.232342 2.647488 3.061983 47 H 4.426498 8.581567 6.823107 3.881604 2.514066 48 H 3.065148 7.872417 5.721182 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761944 4.299080 4.957621 2.473512 0.000000 41 H 8.206857 8.807328 10.091237 7.329127 5.426680 42 H 11.086759 12.243449 13.919479 11.570084 9.483833 43 H 9.718844 11.164156 13.134045 11.538741 9.227553 44 H 6.027992 7.105888 9.058766 8.293873 6.098496 45 H 4.823530 5.523735 7.339786 6.663886 4.587510 46 H 5.805579 6.870577 8.446517 6.371675 4.036133 47 H 5.371661 6.958682 8.857636 7.539991 5.153647 48 H 6.700755 8.106612 9.918256 8.081823 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978343 4.523620 0.000000 45 H 4.562905 7.192735 6.079806 1.772980 0.000000 46 H 3.491012 6.396253 6.058945 4.762471 4.400699 47 H 4.892262 6.873391 5.985408 4.909550 4.820884 48 H 3.550015 5.132250 4.546222 4.414335 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9903243934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000037 0.000002 -0.000006 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000000039 -0.000000457 2 9 0.000000464 0.000000398 0.000000433 3 9 0.000000405 0.000000918 0.000000159 4 8 -0.000000013 -0.000000092 0.000000752 5 7 0.000000298 0.000000283 0.000000609 6 7 0.000000107 -0.000000296 0.000000318 7 7 0.000000228 0.000000130 0.000000841 8 7 -0.000000232 -0.000000192 -0.000000100 9 7 -0.000000365 -0.000001347 -0.000000613 10 6 -0.000000087 -0.000000041 0.000000988 11 6 0.000000028 0.000000057 0.000000502 12 6 -0.000000238 -0.000000046 0.000000398 13 6 0.000000073 0.000000045 -0.000000087 14 6 0.000000075 0.000000496 -0.000000023 15 6 0.000000121 0.000000441 -0.000000453 16 6 0.000000122 0.000000085 -0.000000241 17 6 -0.000000123 -0.000000575 -0.000000185 18 6 -0.000000006 -0.000000355 -0.000000482 19 6 -0.000000332 -0.000001080 -0.000000528 20 6 -0.000000195 -0.000000619 -0.000000319 21 6 -0.000000254 -0.000000847 -0.000000393 22 6 -0.000000412 -0.000000993 -0.000000426 23 6 -0.000000249 -0.000000996 -0.000000632 24 6 -0.000000134 -0.000000745 -0.000000452 25 6 -0.000000261 -0.000000467 -0.000000463 26 6 -0.000000117 0.000000668 -0.000000013 27 6 0.000000151 0.000000691 0.000000148 28 6 0.000000288 0.000000774 0.000000501 29 6 0.000000238 0.000001034 0.000000188 30 6 0.000000198 0.000000926 0.000000404 31 6 0.000000220 0.000000541 0.000000698 32 1 0.000000054 -0.000000196 0.000000790 33 1 0.000000204 0.000000340 0.000000748 34 1 0.000000002 0.000000267 -0.000000480 35 1 0.000000074 0.000000335 -0.000000118 36 1 -0.000000231 -0.000000562 -0.000000388 37 1 -0.000000267 -0.000000926 -0.000000405 38 1 -0.000000364 -0.000001233 -0.000000495 39 1 -0.000000234 -0.000000634 -0.000000535 40 1 -0.000000143 -0.000000313 -0.000000383 41 1 0.000000080 0.000000591 -0.000000016 42 1 0.000000340 0.000001216 0.000000350 43 1 0.000000289 0.000001006 0.000000443 44 1 0.000000051 0.000000196 0.000000353 45 1 0.000000044 -0.000000163 0.000000206 46 1 -0.000000013 0.000000341 -0.000000413 47 1 0.000000019 0.000000412 -0.000000468 48 1 0.000000104 0.000000569 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000872 RMS 0.000000123 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= -4.91D-11 DEPred=-2.39D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.88269549D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.713849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974936 6.691585 2 9 0 -2.003623 10.810991 2.800695 3 9 0 2.378675 9.373285 -0.043551 4 8 0 1.081972 8.428591 4.470358 5 7 0 1.113428 11.198616 5.093697 6 7 0 2.112952 10.926796 5.956976 7 7 0 2.706336 12.604625 4.562061 8 7 0 -0.487933 7.381315 6.489934 9 7 0 3.762711 4.214034 11.975193 10 6 0 3.041599 11.794657 5.598163 11 6 0 1.484728 12.195783 4.270860 12 6 0 -0.111028 10.433433 5.112738 13 6 0 -0.055891 9.193767 4.179897 14 6 0 -1.351449 8.339805 4.376192 15 6 0 -1.360904 7.115041 3.454438 16 6 0 -1.473497 7.892418 5.806011 17 6 0 -2.183344 7.278049 8.048581 18 6 0 -0.863623 7.033495 7.768711 19 6 0 2.979413 4.694988 11.263838 20 6 0 0.123864 6.440386 8.680175 21 6 0 -0.114483 6.364923 10.059891 22 6 0 0.815812 5.791400 10.910034 23 6 0 2.015227 5.285470 10.389873 24 6 0 2.268819 5.362945 9.014394 25 6 0 1.328929 5.935804 8.172664 26 6 0 0.064171 9.648491 2.730731 27 6 0 1.180765 9.295841 1.972491 28 6 0 1.292581 9.728445 0.660357 29 6 0 0.325407 10.512474 0.051782 30 6 0 -0.793244 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106963 32 1 0 3.993757 11.848201 6.108825 33 1 0 0.841442 12.588987 3.495917 34 1 0 0.910511 7.991739 5.326742 35 1 0 -2.211836 8.971961 4.139195 36 1 0 -2.733397 7.070416 8.955201 37 1 0 -1.028043 6.773278 10.479553 38 1 0 0.624558 5.739809 11.976436 39 1 0 3.197529 4.971918 8.612792 40 1 0 1.520108 5.990001 7.106796 41 1 0 1.956576 8.684920 2.416836 42 1 0 0.447542 10.832055 -0.976960 43 1 0 -1.582535 11.482810 0.372542 44 1 0 -0.939800 11.085921 4.832626 45 1 0 -0.256295 10.108689 6.144610 46 1 0 -0.477083 6.499358 3.636595 47 1 0 -2.252742 6.509397 3.634597 48 1 0 -1.361425 7.422662 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240814 4.790539 0.000000 5 N 5.437629 3.888975 5.596785 2.839468 0.000000 6 N 5.918181 5.188614 6.204057 3.084474 1.348401 7 N 7.623481 5.338843 5.635653 4.481766 2.190172 8 N 2.553851 5.260274 7.407551 2.764068 4.368709 9 N 9.343695 12.686287 13.152324 9.015065 10.156676 10 C 7.200603 5.852153 6.175067 4.054933 2.080286 11 C 6.592678 4.030835 5.232569 3.793910 1.345090 12 C 4.083422 3.011645 5.823216 2.419771 1.444008 13 C 4.031018 2.882928 4.878201 1.401640 2.494345 14 C 2.844877 3.002379 5.875034 2.436860 3.842295 15 C 3.713124 3.807955 5.596431 2.953836 5.048274 16 C 1.735385 4.222681 7.158881 2.932895 4.257995 17 C 1.713459 6.328845 9.522847 4.978927 5.913619 18 C 2.540977 6.344309 8.776021 4.075630 5.330353 19 C 8.184338 11.569829 12.251710 7.980692 9.156949 20 C 3.980199 7.628675 9.475730 4.753261 6.040100 21 C 4.696307 8.719650 10.832618 6.077261 7.038141 22 C 6.070202 9.945194 11.629852 6.963838 7.947095 23 C 6.760150 10.211668 11.211541 6.766892 7.989243 24 C 6.292576 9.302958 9.906627 5.608480 7.124734 25 C 4.977727 7.983195 8.967967 4.470128 6.101120 26 C 5.258970 2.373199 3.623438 2.355924 3.014538 27 C 6.417998 3.622421 2.346361 2.645982 3.656093 28 C 7.587219 4.076508 1.342097 4.031140 4.674185 29 C 7.832234 3.615248 2.350053 4.943559 5.149047 30 C 6.917961 2.342495 3.607040 4.794259 4.712976 31 C 5.597727 1.353304 4.065544 3.683144 3.682949 32 H 7.984179 6.927345 6.825352 4.780879 3.122297 33 H 6.780883 3.426222 5.023113 4.279754 2.135418 34 H 4.107566 4.777162 5.736220 0.976541 3.221730 35 H 2.841471 2.284068 6.223280 3.354712 4.114177 36 H 2.448494 7.238952 10.602548 6.042805 6.837493 37 H 4.420316 8.730391 11.362283 6.580474 7.292253 38 H 6.767612 10.808258 12.679083 7.986237 8.798275 39 H 7.118224 9.743061 9.745503 5.795164 7.449783 40 H 4.921008 7.362142 7.956834 3.617940 5.598895 41 H 6.556374 4.511176 2.589501 2.246684 3.767646 42 H 8.865994 4.503258 2.593943 5.987689 6.118060 43 H 7.358187 2.554326 4.507151 5.763674 5.444106 44 H 4.150888 2.309989 6.141864 3.358601 2.072825 45 H 3.490241 3.837727 6.765886 2.723381 2.041690 46 H 4.206334 4.649649 5.473416 2.616821 5.170677 47 H 3.463863 4.388755 6.571199 3.937273 5.953894 48 H 4.608619 3.471177 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165250 11.245998 7.628087 0.000000 10 C 1.320725 1.357187 5.721052 9.932389 0.000000 11 C 2.201814 1.320710 5.656393 11.324941 2.084822 12 C 2.429451 3.599286 3.369592 10.038928 3.468086 13 C 3.296252 4.405666 2.967813 10.007302 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732351 6.921329 3.169734 10.357149 6.773211 16 C 4.700305 6.420538 1.303961 8.888599 5.971329 17 C 6.012182 8.027278 2.305312 7.756420 7.328323 18 C 5.224957 7.352870 1.377458 6.859068 6.529219 19 C 8.230977 10.370668 6.482978 1.162281 9.083449 20 C 5.612500 7.850214 2.461056 5.390269 6.832290 21 C 6.527332 8.781630 3.730564 4.829838 7.703887 22 C 7.251733 9.502150 4.874921 3.508114 8.319205 23 C 7.175283 9.381420 5.086049 2.591316 8.147603 24 C 6.350475 8.512145 4.248105 3.509707 7.323574 25 C 5.516698 7.707585 2.867415 4.831875 6.624760 26 C 4.029916 4.367325 4.424536 11.343395 4.657603 27 C 4.405123 4.470044 5.182398 11.512830 4.780406 28 C 5.492106 5.049199 6.531709 12.827151 5.631183 29 C 6.183713 5.512580 7.205240 13.915931 6.307459 30 C 5.923189 5.425265 6.685441 13.785942 6.214375 31 C 4.914949 4.873029 5.359980 12.565632 5.439399 32 H 2.099875 2.149909 6.339074 9.630585 1.081780 33 H 3.230547 2.148194 6.152335 12.270769 3.145011 34 H 3.233824 5.008836 1.918666 8.161372 4.367766 35 H 5.082273 6.128905 3.320839 10.942392 6.139607 36 H 6.880997 8.917278 3.349076 7.712242 8.181609 37 H 6.897192 9.108616 4.071668 5.633649 8.099641 38 H 8.084185 10.316610 5.833856 3.489412 9.120615 39 H 6.609859 8.654935 4.888185 3.492787 7.460701 40 H 5.103478 7.185823 2.519623 5.646647 6.187482 41 H 4.193215 4.530808 4.925966 10.705752 4.579147 42 H 7.131763 6.238983 8.278722 14.918003 7.133581 43 H 6.719500 6.099586 7.445998 14.697900 6.984767 44 H 3.257112 3.959037 4.083498 10.970538 4.115809 45 H 2.513531 4.184655 2.758890 9.213852 3.743954 46 H 5.629801 6.947296 2.986555 9.629682 6.653500 47 H 6.630697 7.912297 3.468104 10.536598 7.734314 48 H 6.079518 6.931705 4.176627 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787855 2.542522 1.564050 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443045 2.965419 2.519398 1.503142 2.479292 17 C 7.204862 4.782271 4.812769 3.912265 4.670024 18 C 6.663253 4.379517 4.266004 3.667916 4.343603 19 C 10.363289 8.961954 8.923806 8.915197 9.256443 20 C 7.376897 5.359683 5.278818 4.930376 5.474305 21 C 8.370740 6.405241 6.525344 6.142856 6.763745 22 C 9.248902 7.484393 7.591489 7.340468 7.878833 23 C 9.245333 7.672720 7.624179 7.538423 7.927537 24 C 8.354854 6.826158 6.591800 6.594009 6.867156 25 C 7.378054 5.627192 5.336126 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712756 3.581060 2.532267 3.619929 3.662258 28 C 4.377260 4.721316 3.806760 4.767247 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095514 30 C 4.360859 4.392167 3.848245 4.420252 4.636861 31 C 3.670337 3.108355 2.562046 3.123345 3.615402 32 H 3.129562 4.454550 5.212142 6.624355 7.623711 33 H 1.081186 2.857923 3.577786 4.862016 5.900520 34 H 4.372482 2.655411 1.921993 2.478136 3.071392 35 H 4.906623 2.738080 2.167707 1.093643 2.154328 36 H 8.124348 5.740316 5.872069 4.948581 5.669579 37 H 8.617740 6.560515 6.818321 6.309486 7.041294 38 H 10.089370 8.347547 8.554464 8.272139 8.857639 39 H 8.600598 7.281832 6.932482 7.069982 7.209778 40 H 6.823160 5.136240 4.616777 4.606910 4.785986 41 H 3.998275 3.821017 2.723478 3.860208 3.814028 42 H 5.520428 6.128239 5.434207 6.172837 6.060030 43 H 5.011318 5.073064 4.697479 5.095202 5.350197 44 H 2.725016 1.091360 2.188058 2.814061 4.224289 45 H 3.301221 1.091477 2.176543 2.730497 4.173621 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708492 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826371 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751543 10.288331 6.759541 27 C 4.869351 7.232398 6.549343 10.522933 7.366389 28 C 6.123720 8.524808 7.901941 11.858116 8.746126 29 C 6.573576 8.983547 8.547987 12.907250 9.543149 30 C 5.868352 8.212470 7.959488 12.726240 9.090409 31 C 4.526729 6.850620 6.606918 11.485197 7.761883 32 H 6.755057 7.924994 7.037809 8.875332 7.129683 33 H 5.723045 7.621164 7.213010 11.279484 8.074450 34 H 2.433734 4.182069 3.166859 7.099157 3.777701 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490048 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032566 2.684992 4.592127 2.151248 41 H 4.886714 7.129851 6.270828 9.758853 6.901173 42 H 7.638099 10.050518 9.624706 13.925197 10.613755 43 H 6.513477 8.772830 8.661209 13.620067 9.866843 44 H 3.380943 5.136989 5.004853 9.877487 6.125031 45 H 2.551096 3.918054 3.530350 8.123082 4.475495 46 H 2.764023 4.794091 4.184387 8.566093 5.079598 47 H 2.689797 4.480947 4.392633 9.427239 5.577712 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074310 9.028013 7.919015 6.708077 27 C 8.699079 9.606974 9.361181 8.138791 7.053647 28 C 10.081882 10.990155 10.720342 9.476316 8.415474 29 C 10.842413 11.850344 11.706972 10.517743 9.375590 30 C 10.324192 11.431947 11.451331 10.356732 9.125756 31 C 8.970241 10.101696 10.182175 9.139726 7.877107 32 H 7.909165 8.356780 8.081546 7.312748 6.805672 33 H 9.096072 10.058676 10.111665 9.203623 8.147052 34 H 5.108800 6.001967 5.846331 4.728037 3.535706 35 H 6.800748 8.070122 8.398169 7.541142 6.166371 36 H 2.928612 4.249015 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251543 9.044789 8.667700 7.393293 6.409457 42 H 11.919867 12.916828 12.744690 11.534963 10.414689 43 H 11.054079 12.214046 12.316567 11.267975 10.004389 44 H 7.091775 8.249182 8.559229 7.780416 6.544210 45 H 5.418978 6.519023 6.815094 6.093763 4.902949 46 H 6.434927 7.421300 7.300130 6.144277 4.914794 47 H 6.773287 7.928652 8.083768 7.120469 5.809598 48 H 7.826723 8.928720 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615757 6.440149 7.206160 7.217675 33 H 3.136268 3.644281 4.052978 4.054660 3.593206 34 H 3.193806 3.608977 4.993724 5.875513 5.632330 35 H 2.760738 4.038471 4.995551 5.051507 4.098461 36 H 7.294991 8.308515 9.595732 10.023718 9.207844 37 H 8.336907 9.143973 10.513559 11.160278 10.517652 38 H 10.053601 10.631728 12.017035 12.847770 12.383284 39 H 8.141678 8.176628 9.460159 10.594231 10.575119 40 H 5.886786 6.115947 7.455489 8.464827 8.307011 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978560 4.044920 45 H 3.459631 4.486918 5.711448 6.133838 5.429302 46 H 3.321233 3.652125 4.734629 5.440586 5.223461 47 H 4.004869 4.723964 5.637172 5.958863 5.405154 48 H 2.663112 3.187373 3.925204 4.234867 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097823 4.160907 0.000000 34 H 4.431993 4.999035 4.948877 0.000000 35 H 2.827369 7.117695 4.776944 3.481401 0.000000 36 H 7.848134 8.728327 8.546221 5.224234 5.204019 37 H 9.140577 8.371175 9.278395 5.638625 6.814375 38 H 11.037120 9.115526 10.903095 7.026477 8.939478 39 H 9.435250 7.361188 9.473822 5.014768 8.079273 40 H 7.117529 6.436877 7.552857 2.747209 5.623713 41 H 3.368710 5.271360 4.201153 3.168960 4.519355 42 H 3.389585 7.988526 4.821680 6.929531 6.058654 43 H 2.135534 8.008338 4.105455 6.553392 4.570345 44 H 2.801729 5.152644 2.686786 3.638923 2.562762 45 H 4.102387 4.592399 3.791105 2.551827 3.022909 46 H 4.247164 7.396652 6.232326 2.647493 3.061983 47 H 4.426493 8.581573 6.823095 3.881606 2.514063 48 H 3.065148 7.872432 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299079 4.957620 2.473512 0.000000 41 H 8.206868 8.807368 10.091278 7.329135 5.426676 42 H 11.086755 12.243476 13.919510 11.570090 9.483828 43 H 9.718834 11.164175 13.134065 11.538736 9.227541 44 H 6.028010 7.105945 9.058816 8.293864 6.098475 45 H 4.823543 5.523793 7.339837 6.663876 4.587483 46 H 5.805569 6.870565 8.446507 6.371686 4.036151 47 H 5.371648 6.958659 8.857618 7.540008 5.153672 48 H 6.700748 8.106606 9.918251 8.081831 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978332 4.523602 0.000000 45 H 4.562917 7.192733 6.079793 1.772981 0.000000 46 H 3.491015 6.396256 6.058948 4.762474 4.400700 47 H 4.892259 6.873382 5.985400 4.909549 4.820879 48 H 3.550006 5.132242 4.546222 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306487 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896395667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000039 -0.000002 0.000007 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3505 3357. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000243 -0.000000079 2 9 -0.000000130 0.000000713 0.000000194 3 9 0.000000126 0.000001015 0.000000330 4 8 0.000000097 0.000000463 -0.000000773 5 7 -0.000000072 -0.000000186 0.000000448 6 7 -0.000000068 0.000000074 0.000000710 7 7 0.000000064 0.000000140 0.000000822 8 7 0.000000011 -0.000000112 -0.000000443 9 7 -0.000000444 -0.000001216 -0.000000683 10 6 0.000000215 -0.000000217 0.000000524 11 6 0.000000214 0.000000288 0.000000974 12 6 0.000000354 0.000000207 0.000000278 13 6 0.000000052 0.000000478 0.000000252 14 6 -0.000000013 -0.000000021 -0.000000170 15 6 -0.000000004 0.000000385 -0.000000217 16 6 -0.000000155 -0.000000148 -0.000000126 17 6 -0.000000179 -0.000000258 -0.000000488 18 6 -0.000000202 -0.000000444 -0.000000200 19 6 -0.000000359 -0.000001202 -0.000000633 20 6 -0.000000185 -0.000000560 -0.000000496 21 6 -0.000000255 -0.000000840 -0.000000420 22 6 -0.000000196 -0.000001051 -0.000000550 23 6 -0.000000362 -0.000000901 -0.000000417 24 6 -0.000000364 -0.000000648 -0.000000539 25 6 -0.000000099 -0.000000586 -0.000000397 26 6 0.000000454 0.000000335 0.000000406 27 6 0.000000127 0.000000573 0.000000274 28 6 0.000000237 0.000000924 0.000000041 29 6 0.000000362 0.000000968 0.000000511 30 6 0.000000291 0.000000873 0.000000370 31 6 0.000000237 0.000000706 -0.000000064 32 1 0.000000069 -0.000000209 0.000000769 33 1 0.000000187 0.000000355 0.000000799 34 1 -0.000000009 -0.000000278 0.000000381 35 1 0.000000080 0.000000255 0.000000066 36 1 -0.000000176 -0.000000586 -0.000000395 37 1 -0.000000286 -0.000000862 -0.000000360 38 1 -0.000000367 -0.000001193 -0.000000511 39 1 -0.000000217 -0.000000660 -0.000000524 40 1 -0.000000126 -0.000000344 -0.000000441 41 1 0.000000203 0.000000453 0.000000213 42 1 0.000000349 0.000001155 0.000000504 43 1 0.000000305 0.000000973 0.000000468 44 1 0.000000143 0.000000091 0.000000497 45 1 -0.000000014 -0.000000053 0.000000299 46 1 0.000000068 0.000000373 -0.000000414 47 1 0.000000047 0.000000385 -0.000000512 48 1 0.000000116 0.000000636 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000898 RMS 0.000000126 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= 5.64D-11 DEPred=-2.71D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.82374094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 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D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.000258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963644 7.974930 6.691586 2 9 0 -2.003628 10.810989 2.800682 3 9 0 2.378698 9.373291 -0.043527 4 8 0 1.081963 8.428585 4.470358 5 7 0 1.113421 11.198612 5.093705 6 7 0 2.112955 10.926783 5.956968 7 7 0 2.706320 12.604630 4.562067 8 7 0 -0.487941 7.381309 6.489929 9 7 0 3.762724 4.214049 11.975181 10 6 0 3.041597 11.794648 5.598153 11 6 0 1.484709 12.195792 4.270877 12 6 0 -0.111033 10.433427 5.112746 13 6 0 -0.055898 9.193764 4.179901 14 6 0 -1.351458 8.339801 4.376190 15 6 0 -1.360909 7.115039 3.454434 16 6 0 -1.473508 7.892410 5.806008 17 6 0 -2.183348 7.278048 8.048581 18 6 0 -0.863627 7.033492 7.768708 19 6 0 2.979422 4.694998 11.263828 20 6 0 0.123863 6.440387 8.680170 21 6 0 -0.114468 6.364949 10.059889 22 6 0 0.815829 5.791430 10.910031 23 6 0 2.015232 5.285477 10.389864 24 6 0 2.268809 5.362927 9.014381 25 6 0 1.328917 5.935783 8.172653 26 6 0 0.064170 9.648492 2.730736 27 6 0 1.180771 9.295843 1.972506 28 6 0 1.292598 9.728449 0.660372 29 6 0 0.325428 10.512477 0.051790 30 6 0 -0.793230 10.871531 0.796050 31 6 0 -0.902959 10.438552 2.106960 32 1 0 3.993763 11.848186 6.108803 33 1 0 0.841412 12.589006 3.495948 34 1 0 0.910504 7.991730 5.326741 35 1 0 -2.211845 8.971956 4.139195 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028019 6.773324 10.479555 38 1 0 0.624587 5.739860 11.976436 39 1 0 3.197510 4.971882 8.612775 40 1 0 1.520083 5.989960 7.106781 41 1 0 1.956578 8.684922 2.416857 42 1 0 0.447572 10.832060 -0.976950 43 1 0 -1.582518 11.482809 0.372534 44 1 0 -0.939807 11.085914 4.832639 45 1 0 -0.256298 10.108680 6.144618 46 1 0 -0.477086 6.499359 3.636588 47 1 0 -2.252745 6.509391 3.634590 48 1 0 -1.361431 7.422664 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909583 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790526 0.000000 5 N 5.437629 3.888985 5.596773 2.839473 0.000000 6 N 5.918189 5.188623 6.204022 3.084469 1.348401 7 N 7.623481 5.338843 5.635635 4.481775 2.190172 8 N 2.553851 5.260282 7.407540 2.764065 4.368708 9 N 9.343694 12.686287 13.152286 9.015052 10.156655 10 C 7.200608 5.852157 6.175027 4.054932 2.080287 11 C 6.592674 4.030837 5.232571 3.793923 1.345090 12 C 4.083421 3.011663 5.823211 2.419772 1.444008 13 C 4.031018 2.882935 4.878199 1.401640 2.494346 14 C 2.844879 3.002387 5.875037 2.436860 3.842298 15 C 3.713129 3.807956 5.596435 2.953833 5.048276 16 C 1.735386 4.222691 7.158879 2.932896 4.257998 17 C 1.713459 6.328857 9.522841 4.978923 5.913612 18 C 2.540977 6.344318 8.776009 4.075625 5.330346 19 C 8.184336 11.569830 12.251675 7.980680 9.156930 20 C 3.980199 7.628680 9.475710 4.753252 6.040088 21 C 4.696307 8.719650 10.832590 6.077245 7.038111 22 C 6.070203 9.945193 11.629819 6.963821 7.947064 23 C 6.760149 10.211670 11.211510 6.766880 7.989226 24 C 6.292575 9.302965 9.906603 5.608476 7.124735 25 C 4.977725 7.983205 8.967948 4.470127 6.101125 26 C 5.258973 2.373201 3.623438 2.355920 3.014535 27 C 6.417999 3.622422 2.346361 2.645971 3.656084 28 C 7.587224 4.076509 1.342097 4.031129 4.674176 29 C 7.832243 3.615248 2.350053 4.943550 5.149040 30 C 6.917973 2.342494 3.607040 4.794254 4.712975 31 C 5.597737 1.353304 4.065544 3.683142 3.682950 32 H 7.984188 6.927348 6.825299 4.780874 3.122297 33 H 6.780874 3.426221 5.023142 4.279772 2.135418 34 H 4.107567 4.777172 5.736208 0.976542 3.221735 35 H 2.841473 2.284078 6.223287 3.354712 4.114180 36 H 2.448495 7.238965 10.602542 6.042801 6.837485 37 H 4.420317 8.730386 11.362253 6.580453 7.292210 38 H 6.767612 10.808254 12.679047 7.986216 8.798235 39 H 7.118222 9.743072 9.745481 5.795166 7.449796 40 H 4.921006 7.362157 7.956824 3.617951 5.598920 41 H 6.556370 4.511177 2.589502 2.246670 3.767634 42 H 8.866005 4.503257 2.593942 5.987680 6.118052 43 H 7.358203 2.554325 4.507150 5.763671 5.444107 44 H 4.150882 2.310011 6.141868 3.358602 2.072824 45 H 3.490241 3.837748 6.765879 2.723382 2.041691 46 H 4.206340 4.649648 5.473411 2.616815 5.170675 47 H 3.463872 4.388759 6.571204 3.937270 5.953897 48 H 4.608624 3.471172 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165229 11.245981 7.628084 0.000000 10 C 1.320725 1.357187 5.721055 9.932370 0.000000 11 C 2.201813 1.320710 5.656394 11.324923 2.084822 12 C 2.429452 3.599285 3.369587 10.038908 3.468086 13 C 3.296248 4.405668 2.967808 10.007289 4.286084 14 C 4.603639 5.889727 2.476340 10.045961 5.720848 15 C 5.732347 6.921331 3.169733 10.357147 6.773207 16 C 4.700311 6.420543 1.303961 8.888596 5.971335 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224955 7.352867 1.377458 6.859067 6.529218 19 C 8.230957 10.370653 6.482976 1.162281 9.083433 20 C 5.612492 7.850207 2.461055 5.390268 6.832285 21 C 6.527305 8.781601 3.730561 4.829838 7.703860 22 C 7.251704 9.502120 4.874919 3.508114 8.319177 23 C 7.175266 9.381408 5.086047 2.591316 8.147590 24 C 6.350477 8.512155 4.248105 3.509706 7.323582 25 C 5.516707 7.707600 2.867416 4.831874 6.624773 26 C 4.029903 4.367320 4.424531 11.343378 4.657590 27 C 4.405097 4.470034 5.182389 11.512803 4.780379 28 C 5.492078 5.049183 6.531701 12.827121 5.631151 29 C 6.183691 5.512563 7.205235 13.915906 6.307431 30 C 5.923178 5.425253 6.685440 13.785926 6.214358 31 C 4.914944 4.873022 5.359981 12.565621 5.439389 32 H 2.099875 2.149909 6.339079 9.630567 1.081780 33 H 3.230546 2.148194 6.152334 12.270753 3.145010 34 H 3.233823 5.008845 1.918663 8.161359 4.367769 35 H 5.082278 6.128906 3.320837 10.942387 6.139610 36 H 6.880997 8.917271 3.349076 7.712241 8.181609 37 H 6.897154 9.108572 4.071664 5.633649 8.099602 38 H 8.084145 10.316567 5.833853 3.489412 9.120575 39 H 6.609873 8.654961 4.888186 3.492786 7.460723 40 H 5.103507 7.185860 2.519627 5.646646 6.187517 41 H 4.193183 4.530800 4.925952 10.705719 4.579116 42 H 7.131739 6.238963 8.278717 14.917976 7.133550 43 H 6.719493 6.099574 7.446000 14.697887 6.984754 44 H 3.257115 3.959034 4.083491 10.970517 4.115811 45 H 2.513537 4.184655 2.758886 9.213831 3.743959 46 H 5.629792 6.947296 2.986555 9.629681 6.653492 47 H 6.630696 7.912300 3.468102 10.536599 7.734312 48 H 6.079513 6.931705 4.176625 11.319178 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787860 2.542526 1.564052 0.000000 15 C 5.880321 3.914574 2.559386 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812764 3.912265 4.670029 18 C 6.663246 4.379508 4.265998 3.667914 4.343605 19 C 10.363273 8.961935 8.923793 8.915192 9.256441 20 C 7.376887 5.359669 5.278809 4.930374 5.474306 21 C 8.370709 6.405212 6.525327 6.142851 6.763748 22 C 9.248871 7.484365 7.591471 7.340463 7.878836 23 C 9.245318 7.672702 7.624167 7.538419 7.927535 24 C 8.354860 6.826154 6.591796 6.594006 6.867151 25 C 7.378065 5.627191 5.336124 5.232288 5.557643 26 C 3.298288 2.514118 1.523572 2.534599 2.995492 27 C 3.712761 3.581056 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806758 4.767251 4.655942 29 C 4.688088 5.080356 4.350369 5.121807 5.095517 30 C 4.360859 4.392174 3.848247 4.420258 4.636863 31 C 3.670339 3.108363 2.562049 3.123350 3.615404 32 H 3.129562 4.454551 5.212137 6.624356 7.623704 33 H 1.081186 2.857921 3.577796 4.862021 5.900530 34 H 4.372494 2.655413 1.921995 2.478139 3.071391 35 H 4.906625 2.738085 2.167709 1.093643 2.154328 36 H 8.124336 5.740307 5.872064 4.948582 5.669585 37 H 8.617694 6.560476 6.818298 6.309479 7.041301 38 H 10.089327 8.347512 8.554442 8.272133 8.857643 39 H 8.600619 7.281836 6.932483 7.069981 7.209771 40 H 6.823192 5.136255 4.616785 4.606911 4.785976 41 H 3.998282 3.821008 2.723473 3.860207 3.814030 42 H 5.520426 6.128242 5.434207 6.172842 6.060034 43 H 5.011317 5.073074 4.697482 5.095209 5.350199 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058078 4.217811 2.780721 2.167663 1.092422 47 H 6.834368 4.708496 3.511319 2.170873 1.092995 48 H 5.861868 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322905 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751538 10.288315 6.759531 27 C 4.869350 7.232392 6.549332 10.522907 7.366373 28 C 6.123720 8.524805 7.901932 11.858089 8.746111 29 C 6.573579 8.983549 8.547982 12.907227 9.543138 30 C 5.868358 8.212476 7.959489 12.726226 9.090404 31 C 4.526735 6.850624 6.606919 11.485187 7.761880 32 H 6.755064 7.924998 7.037812 8.875317 7.129680 33 H 5.723046 7.621150 7.213000 11.279468 8.074438 34 H 2.433737 4.182066 3.166854 7.099144 3.777691 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863647 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886708 7.129839 6.270812 9.758821 6.901150 42 H 7.638103 10.050520 9.624702 13.925172 10.613743 43 H 6.513485 8.772839 8.661213 13.620056 9.866842 44 H 3.380940 5.136976 5.004841 9.877467 6.125015 45 H 2.551099 3.918045 3.530340 8.123062 4.475480 46 H 2.764025 4.794098 4.184391 8.566093 5.079600 47 H 2.689797 4.480956 4.392637 9.427240 5.577715 48 H 3.434259 5.704087 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033060 9.074292 9.028000 7.919008 6.708073 27 C 8.699055 9.606948 9.361158 8.138775 7.053636 28 C 10.081859 10.990129 10.720318 9.476299 8.415462 29 C 10.842395 11.850323 11.706952 10.517729 9.375581 30 C 10.324181 11.431934 11.451320 10.356726 9.125754 31 C 8.970231 10.101685 10.182167 9.139724 7.877108 32 H 7.909142 8.356754 8.081535 7.312758 6.805688 33 H 9.096039 10.058644 10.111650 9.203629 8.147061 34 H 5.108784 6.001950 5.846318 4.728031 3.535703 35 H 6.800742 8.070116 8.398165 7.541140 6.166370 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251512 9.044756 8.667671 7.393272 6.409439 42 H 11.919849 12.916806 12.744670 11.534948 10.414678 43 H 11.054072 12.214037 12.316559 11.267972 10.004389 44 H 7.091744 8.249152 8.559210 7.780409 6.544207 45 H 5.418947 6.518993 6.815075 6.093757 4.902948 46 H 6.434932 7.421305 7.300130 6.144272 4.914788 47 H 6.773298 7.928660 8.083769 7.120462 5.809590 48 H 7.826725 8.928721 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629537 5.615722 6.440107 7.206123 7.217652 33 H 3.136284 3.644306 4.053004 4.054681 3.593219 34 H 3.193804 3.608969 4.993715 5.875508 5.632329 35 H 2.760743 4.038476 4.995559 5.051518 4.098472 36 H 7.294989 8.308509 9.595729 10.023721 9.207852 37 H 8.336885 9.143946 10.513533 11.160258 10.517637 38 H 10.053578 10.631697 12.017004 12.847745 12.383267 39 H 8.141675 8.176616 9.460144 10.594220 10.575115 40 H 5.886791 6.115945 7.455484 8.464825 8.307014 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985169 4.922820 4.978570 4.044934 45 H 3.459633 4.486913 5.711445 6.133841 5.429310 46 H 3.321229 3.652120 4.734624 5.440581 5.223456 47 H 4.004872 4.723968 5.637177 5.958870 5.405161 48 H 2.663115 3.187381 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431996 4.999035 4.948892 0.000000 35 H 2.827378 7.117698 4.776944 3.481405 0.000000 36 H 7.848140 8.728331 8.546203 5.224230 5.204020 37 H 9.140563 8.371140 9.278346 5.638605 6.814367 38 H 11.037104 9.115487 10.903050 7.026458 8.939472 39 H 9.435251 7.361212 9.473843 5.014767 8.079272 40 H 7.117536 6.436914 7.552888 2.747219 5.623714 41 H 3.368710 5.271321 4.201179 3.168945 4.519357 42 H 3.389584 7.988485 4.821700 6.929524 6.058665 43 H 2.135534 8.008320 4.105462 6.553393 4.570357 44 H 2.801743 5.152646 2.686777 3.638924 2.562765 45 H 4.102398 4.592405 3.791100 2.551828 3.022917 46 H 4.247161 7.396640 6.232337 2.647489 3.061983 47 H 4.426498 8.581569 6.823104 3.881605 2.514065 48 H 3.065147 7.872421 5.721177 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457602 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761948 4.299080 4.957621 2.473512 0.000000 41 H 8.206856 8.807334 10.091241 7.329119 5.426669 42 H 11.086759 12.243456 13.919485 11.570077 9.483824 43 H 9.718846 11.164165 13.134052 11.538735 9.227546 44 H 6.027997 7.105904 9.058779 8.293866 6.098486 45 H 4.823533 5.523752 7.339799 6.663879 4.587498 46 H 5.805577 6.870573 8.446514 6.371678 4.036138 47 H 5.371658 6.958675 8.857631 7.539996 5.153655 48 H 6.700753 8.106610 9.918254 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978343 4.523620 0.000000 45 H 4.562905 7.192735 6.079806 1.772981 0.000000 46 H 3.491010 6.396251 6.058944 4.762472 4.400700 47 H 4.892261 6.873389 5.985407 4.909551 4.820884 48 H 3.550014 5.132248 4.546221 4.414335 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902713512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000030 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000000070 -0.000000340 2 9 0.000000467 0.000000388 0.000000454 3 9 0.000000392 0.000000927 0.000000176 4 8 -0.000000001 -0.000000134 0.000000739 5 7 0.000000170 0.000000234 0.000000605 6 7 0.000000157 -0.000000306 0.000000422 7 7 0.000000182 0.000000083 0.000000888 8 7 -0.000000145 -0.000000216 -0.000000088 9 7 -0.000000373 -0.000001345 -0.000000617 10 6 -0.000000079 -0.000000021 0.000000866 11 6 0.000000106 0.000000118 0.000000514 12 6 -0.000000128 -0.000000076 0.000000353 13 6 0.000000153 0.000000068 -0.000000001 14 6 0.000000131 0.000000434 -0.000000052 15 6 0.000000096 0.000000455 -0.000000439 16 6 0.000000073 0.000000089 -0.000000268 17 6 -0.000000126 -0.000000549 -0.000000252 18 6 -0.000000114 -0.000000379 -0.000000363 19 6 -0.000000311 -0.000001089 -0.000000529 20 6 -0.000000217 -0.000000600 -0.000000304 21 6 -0.000000272 -0.000000831 -0.000000450 22 6 -0.000000399 -0.000000995 -0.000000436 23 6 -0.000000263 -0.000000993 -0.000000590 24 6 -0.000000141 -0.000000740 -0.000000481 25 6 -0.000000257 -0.000000472 -0.000000464 26 6 -0.000000153 0.000000686 -0.000000026 27 6 0.000000264 0.000000651 0.000000058 28 6 0.000000220 0.000000823 0.000000439 29 6 0.000000243 0.000001023 0.000000243 30 6 0.000000255 0.000000890 0.000000414 31 6 0.000000121 0.000000622 0.000000568 32 1 0.000000025 -0.000000207 0.000000784 33 1 0.000000185 0.000000357 0.000000740 34 1 -0.000000037 0.000000272 -0.000000444 35 1 0.000000071 0.000000387 -0.000000141 36 1 -0.000000196 -0.000000564 -0.000000418 37 1 -0.000000250 -0.000000922 -0.000000409 38 1 -0.000000356 -0.000001231 -0.000000489 39 1 -0.000000232 -0.000000643 -0.000000521 40 1 -0.000000143 -0.000000321 -0.000000393 41 1 0.000000070 0.000000598 0.000000005 42 1 0.000000344 0.000001210 0.000000370 43 1 0.000000298 0.000000995 0.000000458 44 1 0.000000031 0.000000207 0.000000327 45 1 0.000000011 -0.000000154 0.000000255 46 1 0.000000011 0.000000351 -0.000000403 47 1 0.000000019 0.000000411 -0.000000468 48 1 0.000000107 0.000000576 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001345 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000900 RMS 0.000000123 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= -1.59D-11 DEPred=-2.00D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.81645139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 -0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00001 0.00001 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A36 1.89692 0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05288 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00001 -0.00001 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 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0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.992409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974937 6.691586 2 9 0 -2.003624 10.810990 2.800695 3 9 0 2.378675 9.373286 -0.043551 4 8 0 1.081972 8.428591 4.470359 5 7 0 1.113428 11.198616 5.093698 6 7 0 2.112952 10.926796 5.956977 7 7 0 2.706336 12.604624 4.562061 8 7 0 -0.487933 7.381315 6.489934 9 7 0 3.762711 4.214033 11.975192 10 6 0 3.041599 11.794656 5.598163 11 6 0 1.484728 12.195783 4.270860 12 6 0 -0.111028 10.433433 5.112737 13 6 0 -0.055890 9.193767 4.179897 14 6 0 -1.351449 8.339805 4.376192 15 6 0 -1.360903 7.115041 3.454439 16 6 0 -1.473498 7.892418 5.806012 17 6 0 -2.183344 7.278050 8.048581 18 6 0 -0.863623 7.033495 7.768711 19 6 0 2.979413 4.694987 11.263838 20 6 0 0.123864 6.440386 8.680175 21 6 0 -0.114482 6.364923 10.059891 22 6 0 0.815812 5.791400 10.910033 23 6 0 2.015227 5.285470 10.389872 24 6 0 2.268819 5.362945 9.014394 25 6 0 1.328929 5.935804 8.172664 26 6 0 0.064171 9.648491 2.730731 27 6 0 1.180766 9.295841 1.972491 28 6 0 1.292582 9.728446 0.660357 29 6 0 0.325407 10.512473 0.051782 30 6 0 -0.793244 10.871530 0.796051 31 6 0 -0.902962 10.438552 2.106962 32 1 0 3.993757 11.848200 6.108825 33 1 0 0.841442 12.588987 3.495917 34 1 0 0.910511 7.991740 5.326743 35 1 0 -2.211836 8.971961 4.139195 36 1 0 -2.733397 7.070416 8.955202 37 1 0 -1.028043 6.773278 10.479553 38 1 0 0.624558 5.739809 11.976436 39 1 0 3.197529 4.971918 8.612791 40 1 0 1.520108 5.990001 7.106796 41 1 0 1.956576 8.684920 2.416836 42 1 0 0.447542 10.832055 -0.976960 43 1 0 -1.582535 11.482808 0.372542 44 1 0 -0.939800 11.085921 4.832625 45 1 0 -0.256296 10.108690 6.144610 46 1 0 -0.477082 6.499358 3.636595 47 1 0 -2.252741 6.509396 3.634598 48 1 0 -1.361425 7.422663 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240814 4.790539 0.000000 5 N 5.437628 3.888975 5.596785 2.839468 0.000000 6 N 5.918181 5.188614 6.204058 3.084474 1.348401 7 N 7.623481 5.338844 5.635652 4.481766 2.190172 8 N 2.553851 5.260274 7.407551 2.764068 4.368709 9 N 9.343695 12.686286 13.152324 9.015064 10.156676 10 C 7.200602 5.852153 6.175066 4.054932 2.080286 11 C 6.592678 4.030835 5.232568 3.793909 1.345090 12 C 4.083422 3.011646 5.823216 2.419771 1.444008 13 C 4.031019 2.882928 4.878202 1.401640 2.494345 14 C 2.844877 3.002379 5.875035 2.436860 3.842295 15 C 3.713125 3.807954 5.596432 2.953836 5.048274 16 C 1.735385 4.222680 7.158882 2.932895 4.257995 17 C 1.713459 6.328845 9.522848 4.978926 5.913619 18 C 2.540977 6.344309 8.776021 4.075630 5.330353 19 C 8.184338 11.569829 12.251710 7.980691 9.156949 20 C 3.980199 7.628674 9.475730 4.753260 6.040100 21 C 4.696307 8.719650 10.832618 6.077260 7.038141 22 C 6.070202 9.945194 11.629852 6.963837 7.947095 23 C 6.760150 10.211668 11.211541 6.766891 7.989243 24 C 6.292576 9.302957 9.906627 5.608479 7.124734 25 C 4.977727 7.983195 8.967967 4.470127 6.101120 26 C 5.258971 2.373199 3.623438 2.355925 3.014538 27 C 6.417998 3.622421 2.346361 2.645983 3.656093 28 C 7.587220 4.076508 1.342097 4.031141 4.674186 29 C 7.832234 3.615248 2.350053 4.943560 5.149047 30 C 6.917961 2.342495 3.607040 4.794259 4.712977 31 C 5.597727 1.353304 4.065543 3.683144 3.682949 32 H 7.984178 6.927345 6.825351 4.780878 3.122297 33 H 6.780883 3.426223 5.023112 4.279753 2.135418 34 H 4.107565 4.777162 5.736221 0.976541 3.221730 35 H 2.841471 2.284067 6.223280 3.354711 4.114176 36 H 2.448494 7.238952 10.602549 6.042805 6.837493 37 H 4.420316 8.730391 11.362283 6.580474 7.292252 38 H 6.767612 10.808258 12.679083 7.986236 8.798275 39 H 7.118224 9.743060 9.745503 5.795163 7.449783 40 H 4.921008 7.362141 7.956834 3.617939 5.598895 41 H 6.556375 4.511176 2.589501 2.246685 3.767646 42 H 8.865994 4.503258 2.593943 5.987690 6.118060 43 H 7.358187 2.554326 4.507151 5.763675 5.444107 44 H 4.150888 2.309989 6.141864 3.358601 2.072825 45 H 3.490240 3.837727 6.765887 2.723382 2.041690 46 H 4.206335 4.649648 5.473416 2.616820 5.170676 47 H 3.463864 4.388754 6.571199 3.937273 5.953894 48 H 4.608620 3.471176 4.877805 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165250 11.245998 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932389 0.000000 11 C 2.201814 1.320710 5.656393 11.324940 2.084822 12 C 2.429451 3.599285 3.369592 10.038928 3.468086 13 C 3.296252 4.405665 2.967813 10.007302 4.286087 14 C 4.603637 5.889723 2.476342 10.045966 5.720845 15 C 5.732351 6.921329 3.169734 10.357148 6.773211 16 C 4.700304 6.420538 1.303961 8.888599 5.971328 17 C 6.012181 8.027278 2.305312 7.756420 7.328323 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230976 10.370667 6.482978 1.162281 9.083449 20 C 5.612500 7.850214 2.461056 5.390269 6.832290 21 C 6.527331 8.781630 3.730564 4.829838 7.703886 22 C 7.251733 9.502150 4.874921 3.508114 8.319205 23 C 7.175283 9.381420 5.086049 2.591316 8.147603 24 C 6.350475 8.512144 4.248105 3.509707 7.323573 25 C 5.516698 7.707585 2.867415 4.831875 6.624759 26 C 4.029917 4.367325 4.424536 11.343394 4.657603 27 C 4.405123 4.470043 5.182399 11.512829 4.780406 28 C 5.492107 5.049198 6.531709 12.827150 5.631183 29 C 6.183714 5.512580 7.205240 13.915931 6.307459 30 C 5.923190 5.425266 6.685441 13.785942 6.214376 31 C 4.914950 4.873029 5.359980 12.565632 5.439399 32 H 2.099875 2.149909 6.339074 9.630584 1.081780 33 H 3.230547 2.148194 6.152335 12.270769 3.145011 34 H 3.233824 5.008835 1.918666 8.161372 4.367766 35 H 5.082273 6.128904 3.320839 10.942392 6.139607 36 H 6.880996 8.917277 3.349076 7.712243 8.181609 37 H 6.897191 9.108616 4.071668 5.633649 8.099641 38 H 8.084184 10.316610 5.833856 3.489412 9.120615 39 H 6.609859 8.654935 4.888185 3.492787 7.460701 40 H 5.103479 7.185823 2.519623 5.646646 6.187482 41 H 4.193216 4.530806 4.925966 10.705752 4.579146 42 H 7.131764 6.238983 8.278722 14.918003 7.133582 43 H 6.719501 6.099587 7.445998 14.697899 6.984768 44 H 3.257112 3.959036 4.083499 10.970539 4.115809 45 H 2.513531 4.184655 2.758891 9.213853 3.743954 46 H 5.629800 6.947295 2.986555 9.629681 6.653499 47 H 6.630697 7.912297 3.468103 10.536597 7.734313 48 H 6.079519 6.931705 4.176627 11.319180 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787855 2.542522 1.564050 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443045 2.965419 2.519398 1.503142 2.479292 17 C 7.204862 4.782271 4.812769 3.912265 4.670024 18 C 6.663253 4.379518 4.266004 3.667916 4.343603 19 C 10.363289 8.961954 8.923805 8.915196 9.256442 20 C 7.376897 5.359684 5.278818 4.930376 5.474305 21 C 8.370740 6.405241 6.525344 6.142856 6.763744 22 C 9.248902 7.484393 7.591489 7.340468 7.878833 23 C 9.245333 7.672721 7.624179 7.538423 7.927536 24 C 8.354854 6.826159 6.591800 6.594008 6.867155 25 C 7.378054 5.627192 5.336125 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712756 3.581060 2.532267 3.619929 3.662258 28 C 4.377260 4.721316 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095514 30 C 4.360860 4.392167 3.848245 4.420252 4.636860 31 C 3.670338 3.108355 2.562046 3.123345 3.615402 32 H 3.129562 4.454550 5.212142 6.624355 7.623710 33 H 1.081186 2.857922 3.577786 4.862016 5.900520 34 H 4.372481 2.655411 1.921993 2.478136 3.071392 35 H 4.906623 2.738079 2.167707 1.093643 2.154328 36 H 8.124347 5.740316 5.872069 4.948582 5.669579 37 H 8.617740 6.560515 6.818321 6.309486 7.041294 38 H 10.089370 8.347547 8.554464 8.272139 8.857638 39 H 8.600598 7.281832 6.932482 7.069982 7.209777 40 H 6.823160 5.136240 4.616776 4.606909 4.785985 41 H 3.998275 3.821017 2.723478 3.860208 3.814028 42 H 5.520428 6.128239 5.434207 6.172837 6.060030 43 H 5.011319 5.073064 4.697479 5.095202 5.350196 44 H 2.725015 1.091360 2.188058 2.814061 4.224289 45 H 3.301221 1.091477 2.176543 2.730497 4.173621 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708492 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751544 10.288331 6.759540 27 C 4.869352 7.232398 6.549343 10.522932 7.366389 28 C 6.123721 8.524808 7.901941 11.858116 8.746126 29 C 6.573576 8.983548 8.547987 12.907250 9.543149 30 C 5.868352 8.212470 7.959488 12.726240 9.090409 31 C 4.526729 6.850620 6.606918 11.485197 7.761883 32 H 6.755056 7.924993 7.037809 8.875332 7.129682 33 H 5.723045 7.621164 7.213010 11.279484 8.074450 34 H 2.433734 4.182068 3.166858 7.099157 3.777700 35 H 2.118687 4.260686 4.329979 9.798066 5.699549 36 H 3.490048 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886714 7.129851 6.270829 9.758852 6.901173 42 H 7.638100 10.050518 9.624707 13.925197 10.613755 43 H 6.513477 8.772830 8.661209 13.620067 9.866843 44 H 3.380944 5.136990 5.004854 9.877488 6.125032 45 H 2.551096 3.918054 3.530351 8.123083 4.475496 46 H 2.764024 4.794091 4.184388 8.566093 5.079598 47 H 2.689797 4.480948 4.392633 9.427238 5.577711 48 H 3.434259 5.704083 5.399929 10.234575 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074310 9.028013 7.919015 6.708077 27 C 8.699079 9.606974 9.361181 8.138791 7.053647 28 C 10.081882 10.990155 10.720342 9.476316 8.415474 29 C 10.842413 11.850344 11.706971 10.517742 9.375590 30 C 10.324192 11.431947 11.451331 10.356732 9.125756 31 C 8.970241 10.101696 10.182175 9.139726 7.877107 32 H 7.909165 8.356780 8.081546 7.312748 6.805672 33 H 9.096072 10.058676 10.111665 9.203623 8.147052 34 H 5.108799 6.001966 5.846330 4.728036 3.535705 35 H 6.800748 8.070122 8.398169 7.541142 6.166371 36 H 2.928612 4.249015 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251543 9.044789 8.667699 7.393293 6.409457 42 H 11.919867 12.916828 12.744690 11.534963 10.414688 43 H 11.054079 12.214046 12.316566 11.267975 10.004388 44 H 7.091776 8.249183 8.559230 7.780416 6.544211 45 H 5.418979 6.519024 6.815095 6.093764 4.902950 46 H 6.434926 7.421300 7.300129 6.144276 4.914793 47 H 6.773287 7.928651 8.083767 7.120468 5.809597 48 H 7.826723 8.928720 8.928243 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615756 6.440149 7.206160 7.217675 33 H 3.136268 3.644280 4.052978 4.054661 3.593207 34 H 3.193806 3.608978 4.993725 5.875514 5.632330 35 H 2.760737 4.038471 4.995550 5.051507 4.098460 36 H 7.294991 8.308515 9.595732 10.023718 9.207844 37 H 8.336907 9.143973 10.513559 11.160278 10.517652 38 H 10.053601 10.631728 12.017035 12.847770 12.383284 39 H 8.141677 8.176627 9.460159 10.594231 10.575118 40 H 5.886786 6.115947 7.455489 8.464826 8.307010 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737174 3.985166 4.922813 4.978559 4.044919 45 H 3.459631 4.486919 5.711448 6.133838 5.429302 46 H 3.321232 3.652124 4.734628 5.440585 5.223460 47 H 4.004869 4.723965 5.637172 5.958863 5.405154 48 H 2.663112 3.187374 3.925204 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431993 4.999035 4.948877 0.000000 35 H 2.827368 7.117695 4.776943 3.481401 0.000000 36 H 7.848134 8.728326 8.546221 5.224233 5.204020 37 H 9.140577 8.371175 9.278395 5.638624 6.814375 38 H 11.037120 9.115525 10.903095 7.026477 8.939479 39 H 9.435250 7.361188 9.473822 5.014767 8.079272 40 H 7.117528 6.436877 7.552857 2.747208 5.623712 41 H 3.368710 5.271359 4.201152 3.168960 4.519355 42 H 3.389585 7.988526 4.821680 6.929531 6.058653 43 H 2.135534 8.008339 4.105456 6.553392 4.570344 44 H 2.801728 5.152644 2.686786 3.638923 2.562762 45 H 4.102387 4.592399 3.791105 2.551827 3.022909 46 H 4.247163 7.396650 6.232325 2.647493 3.061983 47 H 4.426493 8.581572 6.823095 3.881606 2.514064 48 H 3.065147 7.872431 5.721164 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306549 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299079 4.957620 2.473512 0.000000 41 H 8.206869 8.807368 10.091278 7.329135 5.426676 42 H 11.086755 12.243476 13.919510 11.570090 9.483828 43 H 9.718834 11.164175 13.134065 11.538736 9.227540 44 H 6.028010 7.105946 9.058817 8.293865 6.098475 45 H 4.823543 5.523794 7.339838 6.663877 4.587484 46 H 5.805570 6.870565 8.446506 6.371685 4.036150 47 H 5.371648 6.958658 8.857617 7.540007 5.153670 48 H 6.700748 8.106606 9.918251 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978331 4.523601 0.000000 45 H 4.562918 7.192733 6.079793 1.772981 0.000000 46 H 3.491015 6.396255 6.058947 4.762474 4.400700 47 H 4.892260 6.873382 5.985400 4.909549 4.820878 48 H 3.550006 5.132242 4.546222 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306487 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896447157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000031 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3532 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000000225 -0.000000151 2 9 -0.000000081 0.000000694 0.000000145 3 9 0.000000163 0.000001000 0.000000310 4 8 0.000000076 0.000000453 -0.000000701 5 7 -0.000000030 -0.000000165 0.000000479 6 7 -0.000000071 0.000000039 0.000000605 7 7 0.000000134 0.000000120 0.000000871 8 7 -0.000000008 -0.000000126 -0.000000396 9 7 -0.000000463 -0.000001199 -0.000000705 10 6 0.000000236 -0.000000147 0.000000562 11 6 0.000000168 0.000000277 0.000000943 12 6 0.000000262 0.000000236 0.000000306 13 6 0.000000005 0.000000417 0.000000240 14 6 -0.000000049 0.000000050 -0.000000182 15 6 0.000000015 0.000000358 -0.000000227 16 6 -0.000000093 -0.000000145 -0.000000114 17 6 -0.000000168 -0.000000278 -0.000000430 18 6 -0.000000153 -0.000000417 -0.000000320 19 6 -0.000000160 -0.000001335 -0.000000431 20 6 -0.000000190 -0.000000581 -0.000000444 21 6 -0.000000277 -0.000000818 -0.000000460 22 6 -0.000000386 -0.000000967 -0.000000478 23 6 -0.000000398 -0.000000866 -0.000000515 24 6 -0.000000302 -0.000000655 -0.000000690 25 6 -0.000000158 -0.000000557 -0.000000426 26 6 0.000000467 0.000000339 0.000000393 27 6 0.000000102 0.000000586 0.000000298 28 6 0.000000264 0.000000893 0.000000130 29 6 0.000000323 0.000000984 0.000000491 30 6 0.000000276 0.000000878 0.000000378 31 6 0.000000209 0.000000711 0.000000044 32 1 0.000000070 -0.000000216 0.000000764 33 1 0.000000173 0.000000353 0.000000795 34 1 0.000000033 -0.000000241 0.000000272 35 1 0.000000060 0.000000228 0.000000079 36 1 -0.000000180 -0.000000574 -0.000000397 37 1 -0.000000260 -0.000000869 -0.000000358 38 1 -0.000000347 -0.000001194 -0.000000469 39 1 -0.000000196 -0.000000684 -0.000000523 40 1 -0.000000128 -0.000000354 -0.000000424 41 1 0.000000208 0.000000447 0.000000200 42 1 0.000000351 0.000001164 0.000000481 43 1 0.000000305 0.000000976 0.000000463 44 1 0.000000148 0.000000085 0.000000500 45 1 0.000000000 -0.000000067 0.000000287 46 1 0.000000054 0.000000365 -0.000000416 47 1 0.000000047 0.000000391 -0.000000508 48 1 0.000000112 0.000000638 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001335 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000924 RMS 0.000000129 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= 3.46D-11 DEPred=-1.99D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.08676979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.718476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963645 7.974926 6.691585 2 9 0 -2.003629 10.810988 2.800682 3 9 0 2.378700 9.373297 -0.043524 4 8 0 1.081963 8.428582 4.470356 5 7 0 1.113420 11.198610 5.093706 6 7 0 2.112958 10.926778 5.956964 7 7 0 2.706316 12.604632 4.562069 8 7 0 -0.487942 7.381306 6.489927 9 7 0 3.762724 4.214054 11.975183 10 6 0 3.041598 11.794645 5.598150 11 6 0 1.484704 12.195794 4.270882 12 6 0 -0.111033 10.433423 5.112747 13 6 0 -0.055898 9.193762 4.179901 14 6 0 -1.351458 8.339798 4.376189 15 6 0 -1.360908 7.115037 3.454431 16 6 0 -1.473509 7.892406 5.806007 17 6 0 -2.183348 7.278046 8.048580 18 6 0 -0.863628 7.033490 7.768706 19 6 0 2.979422 4.695002 11.263829 20 6 0 0.123862 6.440386 8.680169 21 6 0 -0.114465 6.364959 10.059890 22 6 0 0.815833 5.791442 10.910032 23 6 0 2.015232 5.285480 10.389865 24 6 0 2.268805 5.362919 9.014380 25 6 0 1.328912 5.935774 8.172651 26 6 0 0.064171 9.648492 2.730737 27 6 0 1.180772 9.295845 1.972506 28 6 0 1.292600 9.728453 0.660374 29 6 0 0.325430 10.512481 0.051792 30 6 0 -0.793229 10.871534 0.796052 31 6 0 -0.902959 10.438553 2.106961 32 1 0 3.993765 11.848181 6.108796 33 1 0 0.841403 12.589012 3.495957 34 1 0 0.910505 7.991727 5.326740 35 1 0 -2.211845 8.971954 4.139193 36 1 0 -2.733397 7.070413 8.955203 37 1 0 -1.028011 6.773342 10.479556 38 1 0 0.624595 5.739879 11.976439 39 1 0 3.197503 4.971867 8.612773 40 1 0 1.520076 5.989943 7.106779 41 1 0 1.956579 8.684924 2.416858 42 1 0 0.447575 10.832066 -0.976947 43 1 0 -1.582517 11.482812 0.372536 44 1 0 -0.939808 11.085911 4.832642 45 1 0 -0.256297 10.108675 6.144619 46 1 0 -0.477085 6.499357 3.636586 47 1 0 -2.252745 6.509389 3.634587 48 1 0 -1.361429 7.422664 2.405872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909582 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790525 0.000000 5 N 5.437629 3.888984 5.596771 2.839474 0.000000 6 N 5.918191 5.188623 6.204014 3.084467 1.348401 7 N 7.623481 5.338841 5.635633 4.481777 2.190172 8 N 2.553851 5.260281 7.407541 2.764065 4.368707 9 N 9.343694 12.686285 13.152286 9.015051 10.156651 10 C 7.200610 5.852155 6.175018 4.054931 2.080287 11 C 6.592673 4.030836 5.232573 3.793927 1.345090 12 C 4.083421 3.011664 5.823211 2.419772 1.444008 13 C 4.031018 2.882936 4.878199 1.401640 2.494346 14 C 2.844879 3.002387 5.875037 2.436860 3.842299 15 C 3.713130 3.807956 5.596437 2.953832 5.048276 16 C 1.735386 4.222691 7.158880 2.932896 4.257999 17 C 1.713459 6.328855 9.522842 4.978923 5.913610 18 C 2.540977 6.344317 8.776009 4.075625 5.330344 19 C 8.184337 11.569829 12.251675 7.980679 9.156926 20 C 3.980199 7.628679 9.475710 4.753252 6.040086 21 C 4.696307 8.719645 10.832587 6.077241 7.038101 22 C 6.070202 9.945188 11.629817 6.963818 7.947055 23 C 6.760149 10.211668 11.211510 6.766880 7.989222 24 C 6.292574 9.302966 9.906606 5.608479 7.124738 25 C 4.977725 7.983207 8.967952 4.470130 6.101130 26 C 5.258974 2.373201 3.623438 2.355920 3.014534 27 C 6.417999 3.622422 2.346361 2.645971 3.656083 28 C 7.587225 4.076509 1.342097 4.031129 4.674174 29 C 7.832243 3.615247 2.350053 4.943550 5.149038 30 C 6.917973 2.342494 3.607040 4.794254 4.712973 31 C 5.597737 1.353304 4.065544 3.683142 3.682950 32 H 7.984190 6.927346 6.825287 4.780872 3.122297 33 H 6.780871 3.426220 5.023150 4.279778 2.135418 34 H 4.107568 4.777172 5.736208 0.976542 3.221736 35 H 2.841473 2.284078 6.223288 3.354712 4.114180 36 H 2.448495 7.238964 10.602543 6.042801 6.837483 37 H 4.420317 8.730379 11.362247 6.580447 7.292195 38 H 6.767613 10.808247 12.679042 7.986212 8.798221 39 H 7.118221 9.743075 9.745487 5.795171 7.449803 40 H 4.921005 7.362162 7.956830 3.617958 5.598932 41 H 6.556370 4.511177 2.589502 2.246669 3.767632 42 H 8.866005 4.503257 2.593942 5.987679 6.118050 43 H 7.358203 2.554325 4.507150 5.763671 5.444106 44 H 4.150880 2.310012 6.141868 3.358602 2.072824 45 H 3.490241 3.837750 6.765879 2.723382 2.041691 46 H 4.206341 4.649648 5.473413 2.616813 5.170675 47 H 3.463873 4.388760 6.571206 3.937269 5.953897 48 H 4.608625 3.471172 4.877815 3.353227 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418961 0.000000 9 N 9.165225 11.245980 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932368 0.000000 11 C 2.201813 1.320710 5.656394 11.324920 2.084822 12 C 2.429452 3.599285 3.369585 10.038903 3.468086 13 C 3.296246 4.405668 2.967808 10.007287 4.286083 14 C 4.603639 5.889727 2.476340 10.045961 5.720847 15 C 5.732345 6.921331 3.169733 10.357149 6.773206 16 C 4.700313 6.420544 1.303961 8.888597 5.971336 17 C 6.012183 8.027272 2.305312 7.756419 7.328324 18 C 5.224955 7.352866 1.377458 6.859067 6.529219 19 C 8.230954 10.370652 6.482976 1.162281 9.083431 20 C 5.612491 7.850206 2.461055 5.390268 6.832284 21 C 6.527296 8.781591 3.730560 4.829838 7.703852 22 C 7.251695 9.502111 4.874918 3.508114 8.319169 23 C 7.175263 9.381407 5.086047 2.591316 8.147588 24 C 6.350480 8.512162 4.248105 3.509707 7.323587 25 C 5.516712 7.707607 2.867417 4.831874 6.624780 26 C 4.029899 4.367319 4.424531 11.343377 4.657586 27 C 4.405090 4.470033 5.182389 11.512802 4.780373 28 C 5.492071 5.049181 6.531701 12.827120 5.631143 29 C 6.183685 5.512559 7.205235 13.915905 6.307424 30 C 5.923174 5.425249 6.685440 13.785925 6.214352 31 C 4.914941 4.873020 5.359981 12.565620 5.439386 32 H 2.099875 2.149909 6.339080 9.630564 1.081780 33 H 3.230546 2.148194 6.152334 12.270750 3.145010 34 H 3.233821 5.008848 1.918664 8.161358 4.367769 35 H 5.082278 6.128906 3.320837 10.942387 6.139610 36 H 6.880999 8.917269 3.349076 7.712241 8.181610 37 H 6.897140 9.108556 4.071662 5.633650 8.099588 38 H 8.084133 10.316553 5.833852 3.489413 9.120562 39 H 6.609881 8.654974 4.888187 3.492786 7.460734 40 H 5.103520 7.185876 2.519629 5.646646 6.187532 41 H 4.193175 4.530800 4.925952 10.705719 4.579110 42 H 7.131732 6.238959 8.278717 14.917975 7.133542 43 H 6.719490 6.099570 7.446000 14.697886 6.984749 44 H 3.257116 3.959033 4.083488 10.970511 4.115811 45 H 2.513538 4.184656 2.758884 9.213825 3.743960 46 H 5.629789 6.947297 2.986555 9.629683 6.653490 47 H 6.630695 7.912300 3.468103 10.536602 7.734311 48 H 6.079510 6.931705 4.176625 11.319180 6.977930 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787861 2.542526 1.564052 0.000000 15 C 5.880323 3.914574 2.559386 1.532895 0.000000 16 C 5.443049 2.965420 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812764 3.912265 4.670030 18 C 6.663244 4.379505 4.265997 3.667914 4.343606 19 C 10.363271 8.961930 8.923791 8.915192 9.256443 20 C 7.376885 5.359666 5.278807 4.930373 5.474307 21 C 8.370698 6.405203 6.525322 6.142849 6.763750 22 C 9.248862 7.484356 7.591467 7.340462 7.878838 23 C 9.245316 7.672698 7.624166 7.538419 7.927537 24 C 8.354865 6.826154 6.591797 6.594007 6.867151 25 C 7.378071 5.627193 5.336126 5.232288 5.557643 26 C 3.298289 2.514118 1.523572 2.534600 2.995493 27 C 3.712763 3.581056 2.532264 3.619931 3.662262 28 C 4.377264 4.721313 3.806758 4.767251 4.655943 29 C 4.688088 5.080356 4.350369 5.121807 5.095519 30 C 4.360858 4.392174 3.848247 4.420259 4.636864 31 C 3.670339 3.108364 2.562049 3.123350 3.615404 32 H 3.129562 4.454551 5.212135 6.624356 7.623702 33 H 1.081186 2.857921 3.577800 4.862023 5.900534 34 H 4.372497 2.655412 1.921995 2.478140 3.071391 35 H 4.906625 2.738086 2.167710 1.093643 2.154328 36 H 8.124333 5.740305 5.872063 4.948582 5.669586 37 H 8.617677 6.560463 6.818291 6.309476 7.041303 38 H 10.089313 8.347500 8.554436 8.272132 8.857646 39 H 8.600630 7.281840 6.932487 7.069983 7.209770 40 H 6.823207 5.136262 4.616791 4.606913 4.785974 41 H 3.998285 3.821007 2.723472 3.860207 3.814031 42 H 5.520426 6.128241 5.434207 6.172842 6.060035 43 H 5.011315 5.073074 4.697482 5.095209 5.350200 44 H 2.725009 1.091360 2.188057 2.814061 4.224290 45 H 3.301218 1.091477 2.176544 2.730503 4.173625 46 H 6.058081 4.217810 2.780720 2.167663 1.092422 47 H 6.834369 4.708496 3.511319 2.170873 1.092995 48 H 5.861869 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719705 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403747 3.772426 2.451218 2.423271 23 C 6.322905 5.203845 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240978 5.751537 10.288314 6.759530 27 C 4.869350 7.232392 6.549332 10.522907 7.366372 28 C 6.123721 8.524805 7.901932 11.858088 8.746110 29 C 6.573580 8.983549 8.547982 12.907227 9.543137 30 C 5.868358 8.212476 7.959488 12.726225 9.090403 31 C 4.526735 6.850623 6.606918 11.485186 7.761879 32 H 6.755066 7.925000 7.037813 8.875315 7.129681 33 H 5.723046 7.621146 7.212998 11.279466 8.074436 34 H 2.433738 4.182066 3.166854 7.099143 3.777691 35 H 2.118686 4.260686 4.329977 9.798061 5.699546 36 H 3.490047 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863646 5.067403 4.646853 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886708 7.129839 6.270812 9.758821 6.901150 42 H 7.638103 10.050520 9.624702 13.925172 10.613743 43 H 6.513485 8.772839 8.661212 13.620055 9.866841 44 H 3.380938 5.136972 5.004837 9.877462 6.125011 45 H 2.551099 3.918042 3.530336 8.123057 4.475475 46 H 2.764025 4.794099 4.184392 8.566095 5.079601 47 H 2.689798 4.480958 4.392639 9.427243 5.577717 48 H 3.434259 5.704088 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033055 9.074288 9.027998 7.919010 6.708075 27 C 8.699051 9.606945 9.361157 8.138778 7.053638 28 C 10.081856 10.990125 10.720317 9.476301 8.415464 29 C 10.842392 11.850320 11.706952 10.517731 9.375584 30 C 10.324177 11.431930 11.451318 10.356727 9.125756 31 C 8.970227 10.101681 10.182166 9.139726 7.877110 32 H 7.909134 8.356746 8.081534 7.312764 6.805696 33 H 9.096028 10.058634 10.111648 9.203634 8.147067 34 H 5.108780 6.001947 5.846317 4.728033 3.535706 35 H 6.800741 8.070115 8.398164 7.541141 6.166371 36 H 2.928618 4.249019 5.271975 5.285930 4.289773 37 H 1.085110 2.132886 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251509 9.044753 8.667670 7.393274 6.409442 42 H 11.919845 12.916803 12.744669 11.534950 10.414681 43 H 11.054067 12.214033 12.316557 11.267974 10.004391 44 H 7.091734 8.249142 8.559205 7.780409 6.544208 45 H 5.418936 6.518982 6.815069 6.093757 4.902949 46 H 6.434935 7.421308 7.300131 6.144272 4.914788 47 H 6.773302 7.928665 8.083771 7.120462 5.809589 48 H 7.826726 8.928723 8.928244 7.816235 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629532 5.615714 6.440097 7.206114 7.217645 33 H 3.136290 3.644314 4.053012 4.054686 3.593222 34 H 3.193804 3.608968 4.993715 5.875508 5.632329 35 H 2.760743 4.038476 4.995559 5.051518 4.098472 36 H 7.294989 8.308509 9.595729 10.023721 9.207851 37 H 8.336878 9.143939 10.513527 11.160251 10.517630 38 H 10.053573 10.631692 12.016999 12.847740 12.383261 39 H 8.141680 8.176621 9.460149 10.594225 10.575119 40 H 5.886797 6.115951 7.455490 8.464831 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985169 4.922820 4.978571 4.044935 45 H 3.459633 4.486913 5.711444 6.133841 5.429311 46 H 3.321230 3.652121 4.734625 5.440582 5.223457 47 H 4.004873 4.723969 5.637179 5.958871 5.405162 48 H 2.663115 3.187382 3.925213 4.234874 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431996 4.999035 4.948896 0.000000 35 H 2.827378 7.117698 4.776944 3.481405 0.000000 36 H 7.848140 8.728334 8.546198 5.224230 5.204020 37 H 9.140555 8.371127 9.278328 5.638600 6.814364 38 H 11.037099 9.115475 10.903036 7.026453 8.939469 39 H 9.435255 7.361225 9.473854 5.014771 8.079274 40 H 7.117542 6.436929 7.552902 2.747226 5.623716 41 H 3.368710 5.271312 4.201188 3.168945 4.519357 42 H 3.389584 7.988474 4.821705 6.929524 6.058665 43 H 2.135534 8.008314 4.105463 6.553394 4.570357 44 H 2.801744 5.152647 2.686774 3.638923 2.562765 45 H 4.102399 4.592406 3.791098 2.551827 3.022918 46 H 4.247161 7.396637 6.232342 2.647488 3.061983 47 H 4.426499 8.581567 6.823107 3.881605 2.514066 48 H 3.065148 7.872418 5.721181 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958343 4.303945 0.000000 40 H 4.761945 4.299080 4.957621 2.473512 0.000000 41 H 8.206856 8.807328 10.091237 7.329124 5.426676 42 H 11.086759 12.243449 13.919479 11.570081 9.483830 43 H 9.718846 11.164158 13.134046 11.538739 9.227551 44 H 6.027993 7.105889 9.058766 8.293869 6.098492 45 H 4.823531 5.523737 7.339787 6.663882 4.587505 46 H 5.805579 6.870577 8.446517 6.371677 4.036136 47 H 5.371660 6.958681 8.857636 7.539994 5.153650 48 H 6.700755 8.106612 9.918256 8.081825 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978344 4.523621 0.000000 45 H 4.562904 7.192735 6.079806 1.772980 0.000000 46 H 3.491011 6.396252 6.058945 4.762471 4.400699 47 H 4.892262 6.873391 5.985408 4.909551 4.820884 48 H 3.550015 5.132250 4.546222 4.414335 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9903666089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000041 0.000001 -0.000006 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000000054 -0.000000396 2 9 0.000000472 0.000000383 0.000000483 3 9 0.000000391 0.000000924 0.000000176 4 8 -0.000000016 -0.000000158 0.000000844 5 7 0.000000236 0.000000302 0.000000601 6 7 0.000000138 -0.000000347 0.000000376 7 7 0.000000172 0.000000093 0.000000851 8 7 -0.000000149 -0.000000236 -0.000000044 9 7 -0.000000333 -0.000001375 -0.000000582 10 6 -0.000000097 -0.000000000 0.000000933 11 6 0.000000094 0.000000089 0.000000474 12 6 -0.000000206 -0.000000083 0.000000380 13 6 0.000000124 0.000000025 -0.000000050 14 6 0.000000127 0.000000481 -0.000000031 15 6 0.000000108 0.000000463 -0.000000465 16 6 0.000000041 0.000000140 -0.000000304 17 6 -0.000000101 -0.000000580 -0.000000210 18 6 -0.000000102 -0.000000362 -0.000000387 19 6 -0.000000474 -0.000000979 -0.000000666 20 6 -0.000000198 -0.000000611 -0.000000328 21 6 -0.000000228 -0.000000856 -0.000000404 22 6 -0.000000314 -0.000001037 -0.000000447 23 6 -0.000000241 -0.000001010 -0.000000604 24 6 -0.000000136 -0.000000761 -0.000000350 25 6 -0.000000265 -0.000000468 -0.000000430 26 6 -0.000000180 0.000000693 -0.000000026 27 6 0.000000229 0.000000676 0.000000072 28 6 0.000000240 0.000000819 0.000000441 29 6 0.000000242 0.000001017 0.000000219 30 6 0.000000252 0.000000905 0.000000380 31 6 0.000000181 0.000000574 0.000000640 32 1 0.000000040 -0.000000203 0.000000794 33 1 0.000000206 0.000000343 0.000000758 34 1 -0.000000028 0.000000310 -0.000000513 35 1 0.000000076 0.000000375 -0.000000143 36 1 -0.000000211 -0.000000559 -0.000000424 37 1 -0.000000266 -0.000000924 -0.000000405 38 1 -0.000000358 -0.000001231 -0.000000521 39 1 -0.000000250 -0.000000630 -0.000000525 40 1 -0.000000139 -0.000000318 -0.000000397 41 1 0.000000072 0.000000599 -0.000000009 42 1 0.000000338 0.000001212 0.000000372 43 1 0.000000295 0.000000999 0.000000451 44 1 0.000000041 0.000000209 0.000000332 45 1 0.000000020 -0.000000171 0.000000233 46 1 0.000000004 0.000000341 -0.000000405 47 1 0.000000017 0.000000413 -0.000000464 48 1 0.000000105 0.000000567 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000993 RMS 0.000000138 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= -6.23D-11 DEPred=-2.72D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.33958176D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Quartic linear search produced a step of -0.12745. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 -0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 -0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84540 -0.00000 -0.00000 -0.00000 -0.00000 1.84540 R7 2.54811 -0.00000 -0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 -0.00000 0.00000 0.00000 2.54185 R9 2.72878 0.00000 0.00000 -0.00000 0.00000 2.72878 R10 2.49581 -0.00000 -0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 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-0.00000 2.64855 R35 2.61652 0.00000 -0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 -0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 -0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 -0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 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-0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.144350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963645 7.974906 6.691574 2 9 0 -2.003621 10.810987 2.800698 3 9 0 2.378694 9.373307 -0.043536 4 8 0 1.081971 8.428577 4.470358 5 7 0 1.113424 11.198614 5.093699 6 7 0 2.112974 10.926779 5.956943 7 7 0 2.706304 12.604653 4.562060 8 7 0 -0.487936 7.381309 6.489931 9 7 0 3.762711 4.214050 11.975199 10 6 0 3.041603 11.794657 5.598128 11 6 0 1.484692 12.195810 4.270881 12 6 0 -0.111025 10.433420 5.112748 13 6 0 -0.055889 9.193759 4.179901 14 6 0 -1.351449 8.339798 4.376188 15 6 0 -1.360902 7.115038 3.454429 16 6 0 -1.473503 7.892404 5.806006 17 6 0 -2.183352 7.278023 8.048571 18 6 0 -0.863627 7.033483 7.768705 19 6 0 2.979412 4.694999 11.263843 20 6 0 0.123861 6.440382 8.680172 21 6 0 -0.114460 6.364978 10.059895 22 6 0 0.815835 5.791460 10.910041 23 6 0 2.015224 5.285477 10.389875 24 6 0 2.268792 5.362894 9.014388 25 6 0 1.328902 5.935748 8.172655 26 6 0 0.064177 9.648492 2.730737 27 6 0 1.180775 9.295848 1.972501 28 6 0 1.292596 9.728460 0.660369 29 6 0 0.325422 10.512489 0.051794 30 6 0 -0.793233 10.871539 0.796060 31 6 0 -0.902956 10.438553 2.106968 32 1 0 3.993776 11.848194 6.108765 33 1 0 0.841380 12.589031 3.495968 34 1 0 0.910511 7.991728 5.326744 35 1 0 -2.211835 8.971956 4.139192 36 1 0 -2.733406 7.070376 8.955188 37 1 0 -1.028000 6.773379 10.479558 38 1 0 0.624601 5.739915 11.976449 39 1 0 3.197484 4.971826 8.612783 40 1 0 1.520062 5.989901 7.106781 41 1 0 1.956585 8.684927 2.416846 42 1 0 0.447562 10.832077 -0.976946 43 1 0 -1.582524 11.482818 0.372551 44 1 0 -0.939804 11.085903 4.832645 45 1 0 -0.256283 10.108672 6.144620 46 1 0 -0.477077 6.499359 3.636580 47 1 0 -2.252737 6.509389 3.634587 48 1 0 -1.361426 7.422665 2.405870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709639 5.418604 0.000000 4 O 4.637524 4.240816 4.790537 0.000000 5 N 5.437645 3.888969 5.596770 2.839480 0.000000 6 N 5.918217 5.188607 6.204001 3.084463 1.348401 7 N 7.623497 5.338822 5.635640 4.481794 2.190172 8 N 2.553851 5.260269 7.407551 2.764064 4.368711 9 N 9.343693 12.686277 13.152316 9.015056 10.156667 10 C 7.200634 5.852137 6.175011 4.054937 2.080286 11 C 6.592684 4.030818 5.232586 3.793945 1.345090 12 C 4.083433 3.011652 5.823212 2.419772 1.444008 13 C 4.031024 2.882930 4.878201 1.401639 2.494346 14 C 2.844878 3.002378 5.875038 2.436859 3.842298 15 C 3.713121 3.807951 5.596437 2.953832 5.048276 16 C 1.735386 4.222680 7.158884 2.932896 4.258004 17 C 1.713459 6.328847 9.522850 4.978927 5.913631 18 C 2.540977 6.344306 8.776021 4.075627 5.330357 19 C 8.184335 11.569820 12.251703 7.980684 9.156942 20 C 3.980198 7.628668 9.475727 4.753254 6.040099 21 C 4.696307 8.719625 10.832597 6.077237 7.038099 22 C 6.070203 9.945170 11.629832 6.963815 7.947056 23 C 6.760147 10.211659 11.211535 6.766884 7.989237 24 C 6.292572 9.302966 9.906638 5.608490 7.124767 25 C 4.977723 7.983207 8.967980 4.470143 6.101160 26 C 5.258976 2.373200 3.623438 2.355924 3.014530 27 C 6.418003 3.622421 2.346361 2.645981 3.656082 28 C 7.587225 4.076508 1.342097 4.031138 4.674171 29 C 7.832239 3.615248 2.350053 4.943558 5.149031 30 C 6.917966 2.342494 3.607040 4.794259 4.712963 31 C 5.597732 1.353304 4.065543 3.683144 3.682939 32 H 7.984218 6.927328 6.825274 4.780875 3.122297 33 H 6.780875 3.426203 5.023177 4.279801 2.135419 34 H 4.107569 4.777164 5.736221 0.976541 3.221739 35 H 2.841475 2.284065 6.223283 3.354711 4.114175 36 H 2.448496 7.238957 10.602551 6.042806 6.837510 37 H 4.420318 8.730350 11.362249 6.580436 7.292179 38 H 6.767613 10.808224 12.679054 7.986206 8.798215 39 H 7.118219 9.743081 9.745527 5.795188 7.449842 40 H 4.921002 7.362171 7.956866 3.617982 5.598977 41 H 6.556378 4.511176 2.589502 2.246681 3.767636 42 H 8.866000 4.503258 2.593942 5.987688 6.118043 43 H 7.358193 2.554326 4.507151 5.763674 5.444093 44 H 4.150886 2.309998 6.141868 3.358602 2.072823 45 H 3.490262 3.837740 6.765880 2.723379 2.041691 46 H 4.206334 4.649642 5.473414 2.616811 5.170676 47 H 3.463857 4.388755 6.571207 3.937267 5.953896 48 H 4.608615 3.471171 4.877816 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429352 6.418970 0.000000 9 N 9.165247 11.246015 7.628086 0.000000 10 C 1.320725 1.357187 5.721066 9.932403 0.000000 11 C 2.201814 1.320710 5.656400 11.324945 2.084822 12 C 2.429452 3.599285 3.369582 10.038906 3.468086 13 C 3.296240 4.405672 2.967807 10.007291 4.286081 14 C 4.603638 5.889728 2.476341 10.045964 5.720847 15 C 5.732343 6.921335 3.169738 10.357155 6.773207 16 C 4.700322 6.420551 1.303961 8.888598 5.971346 17 C 6.012216 8.027296 2.305312 7.756417 7.328357 18 C 5.224978 7.352886 1.377458 6.859067 6.529243 19 C 8.230976 10.370685 6.482977 1.162281 9.083464 20 C 5.612513 7.850229 2.461056 5.390268 6.832311 21 C 6.527304 8.781597 3.730557 4.829838 7.703863 22 C 7.251706 9.502122 4.874916 3.508114 8.319184 23 C 7.175286 9.381437 5.086048 2.591316 8.147620 24 C 6.350516 8.512210 4.248109 3.509706 7.323635 25 C 5.516750 7.707654 2.867422 4.831874 6.624828 26 C 4.029887 4.367318 4.424532 11.343385 4.657577 27 C 4.405078 4.470038 5.182396 11.512821 4.780366 28 C 5.492057 5.049183 6.531708 12.827142 5.631133 29 C 6.183669 5.512553 7.205238 13.915922 6.307410 30 C 5.923158 5.425237 6.685438 13.785932 6.214336 31 C 4.914927 4.873009 5.359976 12.565622 5.439371 32 H 2.099874 2.149909 6.339092 9.630608 1.081780 33 H 3.230547 2.148194 6.152338 12.270772 3.145010 34 H 3.233820 5.008862 1.918663 8.161363 4.367777 35 H 5.082275 6.128898 3.320837 10.942389 6.139605 36 H 6.881040 8.917300 3.349076 7.712237 8.181651 37 H 6.897136 9.108544 4.071655 5.633650 8.099584 38 H 8.084136 10.316553 5.833849 3.489413 9.120568 39 H 6.609925 8.655037 4.888193 3.492785 7.460795 40 H 5.103571 7.185939 2.519637 5.646646 6.187593 41 H 4.193166 4.530813 4.925964 10.705743 4.579109 42 H 7.131717 6.238952 8.278720 14.917994 7.133527 43 H 6.719473 6.099552 7.445995 14.697890 6.984730 44 H 3.257118 3.959030 4.083479 10.970510 4.115811 45 H 2.513543 4.184655 2.758879 9.213823 3.743962 46 H 5.629787 6.947305 2.986564 9.629694 6.653493 47 H 6.630694 7.912303 3.468106 10.536603 7.734313 48 H 6.079505 6.931708 4.176631 11.319189 6.977929 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375496 1.552418 0.000000 14 C 4.787861 2.542524 1.564051 0.000000 15 C 5.880326 3.914572 2.559385 1.532895 0.000000 16 C 5.443052 2.965420 2.519399 1.503142 2.479292 17 C 7.204867 4.782273 4.812770 3.912266 4.670024 18 C 6.663257 4.379509 4.266000 3.667915 4.343606 19 C 10.363293 8.961933 8.923795 8.915195 9.256449 20 C 7.376900 5.359668 5.278810 4.930375 5.474310 21 C 8.370697 6.405193 6.525317 6.142847 6.763755 22 C 9.248865 7.484348 7.591464 7.340461 7.878844 23 C 9.245337 7.672700 7.624169 7.538421 7.927542 24 C 8.354903 6.826167 6.591808 6.594013 6.867156 25 C 7.378108 5.627209 5.336138 5.232294 5.557646 26 C 3.298293 2.514117 1.523572 2.534598 2.995491 27 C 3.712774 3.581057 2.532267 3.619932 3.662263 28 C 4.377272 4.721313 3.806760 4.767250 4.655942 29 C 4.688088 5.080353 4.350369 5.121804 5.095516 30 C 4.360850 4.392169 3.848246 4.420253 4.636860 31 C 3.670331 3.108358 2.562047 3.123344 3.615400 32 H 3.129561 4.454551 5.212132 6.624356 7.623702 33 H 1.081186 2.857920 3.577810 4.862023 5.900540 34 H 4.372509 2.655408 1.921993 2.478139 3.071394 35 H 4.906616 2.738082 2.167708 1.093643 2.154328 36 H 8.124355 5.740322 5.872071 4.948583 5.669578 37 H 8.617659 6.560442 6.818279 6.309470 7.041306 38 H 10.089306 8.347486 8.554429 8.272129 8.857652 39 H 8.600681 7.281860 6.932503 7.069991 7.209775 40 H 6.823260 5.136290 4.616812 4.606922 4.785975 41 H 3.998303 3.821011 2.723476 3.860211 3.814034 42 H 5.520425 6.128239 5.434208 6.172839 6.060033 43 H 5.011302 5.073067 4.697480 5.095202 5.350195 44 H 2.725004 1.091360 2.188056 2.814054 4.224283 45 H 3.301217 1.091477 2.176544 2.730505 4.173626 46 H 6.058088 4.217808 2.780718 2.167663 1.092422 47 H 6.834371 4.708494 3.511318 2.170873 1.092995 48 H 5.861873 4.237373 2.826373 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431142 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735621 6.607883 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719703 3.026448 2.501539 3.716230 1.402183 22 C 5.975467 4.403748 3.772426 2.451218 2.423271 23 C 6.322906 5.203844 4.267768 1.429035 2.798954 24 C 5.540479 4.941873 3.762266 2.451756 2.423512 25 C 4.157283 3.762052 2.485032 3.717402 1.401554 26 C 3.860774 6.240983 5.751540 10.288322 6.759534 27 C 4.869354 7.232399 6.549341 10.522924 7.366384 28 C 6.123723 8.524810 7.901940 11.858108 8.746122 29 C 6.573578 8.983550 8.547985 12.907241 9.543144 30 C 5.868353 8.212472 7.959486 12.726231 9.090403 31 C 4.526729 6.850621 6.606915 11.485188 7.761877 32 H 6.755078 7.925038 7.037842 8.875357 7.129714 33 H 5.723046 7.621155 7.213006 11.279485 8.074447 34 H 2.433737 4.182069 3.166856 7.099148 3.777694 35 H 2.118687 4.260688 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603680 2.938792 37 H 4.826260 2.738467 2.728259 4.581933 2.162282 38 H 6.863644 5.067406 4.646853 2.672974 3.406881 39 H 6.182709 5.881350 4.632011 2.674380 3.407104 40 H 3.777957 4.032555 2.684992 4.592127 2.151248 41 H 4.886716 7.129852 6.270827 9.758844 6.901167 42 H 7.638101 10.050520 9.624705 13.925189 10.613750 43 H 6.513478 8.772832 8.661207 13.620058 9.866837 44 H 3.380933 5.136979 5.004835 9.877460 6.125008 45 H 2.551104 3.918061 3.530342 8.123055 4.475477 46 H 2.764027 4.794096 4.184396 8.566105 5.079608 47 H 2.689795 4.480945 4.392634 9.427245 5.577716 48 H 3.434259 5.704082 5.399932 10.234584 6.522102 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426573 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033052 9.074287 9.028005 7.919024 6.708090 27 C 8.699056 9.606953 9.361173 8.138801 7.053661 28 C 10.081860 10.990134 10.720335 9.476326 8.415487 29 C 10.842390 11.850322 11.706964 10.517752 9.375602 30 C 10.324168 11.431924 11.451323 10.356740 9.125768 31 C 8.970216 10.101673 10.182166 9.139735 7.877119 32 H 7.909153 8.356769 8.081574 7.312820 6.805749 33 H 9.096021 10.058633 10.111665 9.203669 8.147101 34 H 5.108776 6.001945 5.846322 4.728045 3.535719 35 H 6.800738 8.070113 8.398166 7.541146 6.166377 36 H 2.928624 4.249021 5.271971 5.285923 4.289765 37 H 1.085110 2.132887 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158139 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044767 8.667692 7.393303 6.409470 42 H 11.919844 12.916806 12.744683 11.534972 10.414701 43 H 11.054055 12.214023 12.316558 11.267983 10.004400 44 H 7.091719 8.249129 8.559202 7.780418 6.544219 45 H 5.418924 6.518972 6.815068 6.093766 4.902962 46 H 6.434945 7.421319 7.300141 6.144279 4.914794 47 H 6.773305 7.928669 8.083772 7.120459 5.809585 48 H 7.826731 8.928730 8.928251 7.816243 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629521 5.615703 6.440082 7.206096 7.217627 33 H 3.136303 3.644337 4.053034 4.054698 3.593221 34 H 3.193807 3.608978 4.993725 5.875514 5.632331 35 H 2.760738 4.038473 4.995553 5.051509 4.098460 36 H 7.294994 8.308517 9.595735 10.023722 9.207849 37 H 8.336867 9.143936 10.513522 11.160240 10.517612 38 H 10.053568 10.631696 12.017004 12.847738 12.383251 39 H 8.141700 8.176651 9.460183 10.594254 10.575140 40 H 5.886820 6.115982 7.455521 8.464857 8.307040 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164412 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922819 4.978567 4.044929 45 H 3.459632 4.486914 5.711444 6.133839 5.429307 46 H 3.321227 3.652121 4.734625 5.440580 5.223454 47 H 4.004872 4.723970 5.637178 5.958869 5.405158 48 H 2.663116 3.187383 3.925213 4.234872 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479155 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431994 4.999041 4.948911 0.000000 35 H 2.827367 7.117694 4.776933 3.481403 0.000000 36 H 7.848139 8.728382 8.546211 5.224234 5.204023 37 H 9.140536 8.371130 9.278304 5.638589 6.814356 38 H 11.037086 9.115488 10.903024 7.026448 8.939466 39 H 9.435271 7.361293 9.473903 5.014789 8.079281 40 H 7.117559 6.436995 7.552953 2.747252 5.623725 41 H 3.368710 5.271306 4.201216 3.168959 4.519357 42 H 3.389585 7.988455 4.821715 6.929532 6.058655 43 H 2.135534 8.008293 4.105454 6.553393 4.570344 44 H 2.801737 5.152647 2.686766 3.638918 2.562755 45 H 4.102394 4.592409 3.791095 2.551820 3.022921 46 H 4.247157 7.396639 6.232352 2.647493 3.061983 47 H 4.426495 8.581569 6.823109 3.881606 2.514067 48 H 3.065146 7.872415 5.721189 3.743933 2.475460 36 37 38 39 40 36 H 0.000000 37 H 2.306582 0.000000 38 H 4.708965 2.457604 0.000000 39 H 6.300525 4.958343 4.303945 0.000000 40 H 4.761934 4.299079 4.957621 2.473513 0.000000 41 H 8.206870 8.807332 10.091248 7.329160 5.426713 42 H 11.086759 12.243439 13.919478 11.570113 9.483858 43 H 9.718839 11.164135 13.134031 11.538757 9.227569 44 H 6.028004 7.105862 9.058747 8.293886 6.098514 45 H 4.823554 5.523714 7.339770 6.663897 4.587530 46 H 5.805572 6.870586 8.446529 6.371684 4.036137 47 H 5.371643 6.958686 8.857642 7.539990 5.153641 48 H 6.700746 8.106614 9.918262 8.081834 5.696872 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470999 5.978340 4.523612 0.000000 45 H 4.562908 7.192733 6.079800 1.772981 0.000000 46 H 3.491014 6.396251 6.058941 4.762465 4.400700 47 H 4.892265 6.873389 5.985404 4.909544 4.820886 48 H 3.550018 5.132248 4.546219 4.414330 4.734366 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896819916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000020 -0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2031 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000000172 -0.000000337 2 9 -0.000000033 0.000000646 0.000000240 3 9 0.000000235 0.000000969 0.000000304 4 8 0.000000106 0.000000311 -0.000000059 5 7 0.000000028 0.000000151 0.000000448 6 7 -0.000000046 -0.000000090 0.000000416 7 7 0.000000179 0.000000099 0.000000816 8 7 -0.000000087 -0.000000347 -0.000000276 9 7 -0.000000331 -0.000001299 -0.000000590 10 6 0.000000181 0.000000029 0.000000922 11 6 0.000000180 -0.000000013 0.000000708 12 6 -0.000000052 0.000000141 0.000000402 13 6 -0.000000099 0.000000274 0.000000064 14 6 -0.000000068 0.000000312 -0.000000045 15 6 0.000000061 0.000000358 -0.000000378 16 6 0.000000119 0.000000018 -0.000000129 17 6 -0.000000074 -0.000000345 -0.000000250 18 6 -0.000000164 -0.000000342 -0.000000530 19 6 -0.000000578 -0.000001046 -0.000000757 20 6 -0.000000205 -0.000000572 -0.000000420 21 6 -0.000000290 -0.000000988 -0.000000309 22 6 -0.000000280 -0.000001018 -0.000000470 23 6 -0.000000191 -0.000000991 -0.000000522 24 6 -0.000000203 -0.000000744 -0.000000372 25 6 -0.000000065 -0.000000426 -0.000000422 26 6 0.000000196 0.000000391 0.000000401 27 6 0.000000099 0.000000595 0.000000225 28 6 0.000000260 0.000000910 0.000000210 29 6 0.000000204 0.000000958 0.000000472 30 6 0.000000322 0.000000872 0.000000283 31 6 0.000000393 0.000000738 0.000000232 32 1 0.000000082 -0.000000203 0.000000779 33 1 0.000000202 0.000000328 0.000000780 34 1 0.000000096 -0.000000017 -0.000000230 35 1 0.000000031 0.000000190 0.000000057 36 1 -0.000000189 -0.000000486 -0.000000417 37 1 -0.000000294 -0.000000914 -0.000000381 38 1 -0.000000385 -0.000001207 -0.000000530 39 1 -0.000000246 -0.000000624 -0.000000556 40 1 -0.000000137 -0.000000316 -0.000000423 41 1 0.000000233 0.000000446 0.000000143 42 1 0.000000335 0.000001172 0.000000475 43 1 0.000000320 0.000000971 0.000000476 44 1 0.000000177 0.000000180 0.000000492 45 1 0.000000005 -0.000000244 0.000000219 46 1 0.000000014 0.000000321 -0.000000386 47 1 0.000000028 0.000000411 -0.000000499 48 1 0.000000111 0.000000611 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000085 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= 3.14D-11 DEPred=-1.14D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.22422998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 -0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 -0.00001 -0.00001 -3.11217 D5 1.26393 0.00000 0.00000 0.00001 0.00001 1.26394 D6 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94065 0.00000 0.00000 0.00001 0.00001 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10977 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91761 -0.00000 0.00000 -0.00002 -0.00002 0.91760 D31 3.03482 -0.00000 0.00000 -0.00002 -0.00002 3.03481 D32 -1.13499 0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04760 -0.00000 0.00000 -0.00001 -0.00001 3.04759 D34 -1.11838 -0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99500 0.00000 0.00000 -0.00001 -0.00001 0.99499 D36 -1.14695 -0.00000 0.00000 -0.00001 -0.00001 -1.14696 D37 0.97026 -0.00000 0.00000 -0.00001 -0.00001 0.97025 D38 3.08364 0.00000 0.00000 -0.00001 -0.00001 3.08363 D39 -1.05004 0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01532 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07531 -0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00001 0.00001 -0.01420 D49 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D50 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00001 0.00001 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00001 0.00001 1.00569 D55 3.10116 -0.00000 0.00000 0.00001 0.00001 3.10117 D56 -1.09040 -0.00000 0.00000 0.00001 0.00001 -1.09039 D57 -1.13214 0.00000 0.00000 0.00001 0.00001 -1.13213 D58 0.96334 0.00000 0.00000 0.00001 0.00001 0.96335 D59 3.05496 0.00000 0.00000 0.00001 0.00001 3.05497 D60 3.08517 0.00000 0.00000 0.00001 0.00001 3.08518 D61 -1.10254 0.00000 0.00000 0.00001 0.00001 -1.10253 D62 0.98909 0.00000 0.00000 0.00001 0.00001 0.98910 D63 2.36196 0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80656 0.00000 0.00000 -0.00001 -0.00001 -0.80658 D65 -1.77275 0.00000 0.00000 -0.00001 -0.00001 -1.77276 D66 1.34191 0.00000 0.00000 -0.00001 -0.00001 1.34190 D67 0.30124 0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86729 -0.00000 0.00000 -0.00001 -0.00001 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10392 0.00000 0.00000 0.00001 0.00001 3.10393 D72 -0.02223 0.00000 0.00000 0.00001 0.00001 -0.02222 D73 2.87526 0.00000 0.00000 0.00007 0.00007 2.87533 D74 -0.26792 0.00000 0.00000 0.00006 0.00006 -0.26786 D75 -0.28256 0.00000 0.00000 0.00007 0.00007 -0.28249 D76 2.85744 0.00000 0.00000 0.00007 0.00007 2.85751 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00001 0.00001 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.691794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974939 6.691589 2 9 0 -2.003626 10.810992 2.800685 3 9 0 2.378686 9.373279 -0.043537 4 8 0 1.081966 8.428591 4.470358 5 7 0 1.113425 11.198616 5.093698 6 7 0 2.112951 10.926794 5.956974 7 7 0 2.706332 12.604626 4.562062 8 7 0 -0.487937 7.381314 6.489933 9 7 0 3.762718 4.214036 11.975183 10 6 0 3.041597 11.794655 5.598162 11 6 0 1.484724 12.195785 4.270863 12 6 0 -0.111031 10.433433 5.112740 13 6 0 -0.055897 9.193768 4.179899 14 6 0 -1.351455 8.339806 4.376193 15 6 0 -1.360910 7.115042 3.454439 16 6 0 -1.473502 7.892417 5.806012 17 6 0 -2.183344 7.278054 8.048584 18 6 0 -0.863624 7.033496 7.768711 19 6 0 2.979418 4.694988 11.263830 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114481 6.364920 10.059889 22 6 0 0.815815 5.791398 10.910030 23 6 0 2.015230 5.285471 10.389867 24 6 0 2.268821 5.362950 9.014388 25 6 0 1.328930 5.935809 8.172660 26 6 0 0.064169 9.648491 2.730734 27 6 0 1.180767 9.295839 1.972500 28 6 0 1.292589 9.728441 0.660365 29 6 0 0.325418 10.512469 0.051784 30 6 0 -0.793236 10.871528 0.796048 31 6 0 -0.902961 10.438552 2.106959 32 1 0 3.993757 11.848197 6.108821 33 1 0 0.841435 12.588991 3.495923 34 1 0 0.910508 7.991737 5.326741 35 1 0 -2.211843 8.971960 4.139198 36 1 0 -2.733395 7.070425 8.955207 37 1 0 -1.028042 6.773273 10.479553 38 1 0 0.624562 5.739804 11.976432 39 1 0 3.197532 4.971925 8.612784 40 1 0 1.520108 5.990009 7.106792 41 1 0 1.956575 8.684918 2.416849 42 1 0 0.447558 10.832048 -0.976958 43 1 0 -1.582525 11.482806 0.372534 44 1 0 -0.939803 11.085922 4.832630 45 1 0 -0.256297 10.108689 6.144612 46 1 0 -0.477089 6.499359 3.636595 47 1 0 -2.252748 6.509397 3.634598 48 1 0 -1.361432 7.422664 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637519 4.240817 4.790529 0.000000 5 N 5.437627 3.888981 5.596778 2.839468 0.000000 6 N 5.918181 5.188621 6.204044 3.084473 1.348401 7 N 7.623480 5.338847 5.635645 4.481768 2.190172 8 N 2.553851 5.260282 7.407542 2.764067 4.368710 9 N 9.343695 12.686292 13.152299 9.015060 10.156670 10 C 7.200602 5.852158 6.175053 4.054933 2.080287 11 C 6.592676 4.030839 5.232567 3.793911 1.345090 12 C 4.083421 3.011655 5.823213 2.419771 1.444009 13 C 4.031016 2.882932 4.878199 1.401640 2.494345 14 C 2.844877 3.002385 5.875035 2.436860 3.842297 15 C 3.713126 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222689 7.158878 2.932895 4.257996 17 C 1.713459 6.328854 9.522841 4.978924 5.913615 18 C 2.540977 6.344318 8.776011 4.075628 5.330350 19 C 8.184338 11.569835 12.251687 7.980688 9.156944 20 C 3.980199 7.628682 9.475716 4.753258 6.040097 21 C 4.696307 8.719660 10.832604 6.077259 7.038140 22 C 6.070203 9.945203 11.629835 6.963835 7.947093 23 C 6.760150 10.211674 11.211520 6.766888 7.989239 24 C 6.292577 9.302961 9.906605 5.608475 7.124728 25 C 4.977727 7.983199 8.967948 4.470123 6.101113 26 C 5.258971 2.373200 3.623438 2.355920 3.014536 27 C 6.417996 3.622422 2.346361 2.645974 3.656088 28 C 7.587220 4.076509 1.342097 4.031131 4.674180 29 C 7.832238 3.615248 2.350053 4.943552 5.149044 30 C 6.917968 2.342494 3.607040 4.794255 4.712976 31 C 5.597733 1.353304 4.065544 3.683142 3.682950 32 H 7.984178 6.927350 6.825334 4.780878 3.122298 33 H 6.780881 3.426224 5.023118 4.279756 2.135418 34 H 4.107566 4.777169 5.736209 0.976541 3.221732 35 H 2.841469 2.284078 6.223286 3.354713 4.114180 36 H 2.448494 7.238961 10.602542 6.042803 6.837487 37 H 4.420317 8.730404 11.362273 6.580474 7.292254 38 H 6.767612 10.808268 12.679067 7.986235 8.798275 39 H 7.118224 9.743062 9.745477 5.795158 7.449775 40 H 4.921009 7.362143 7.956813 3.617933 5.598886 41 H 6.556369 4.511177 2.589501 2.246674 3.767639 42 H 8.865999 4.503257 2.593943 5.987681 6.118057 43 H 7.358197 2.554325 4.507151 5.763671 5.444108 44 H 4.150886 2.310002 6.141866 3.358601 2.072825 45 H 3.490239 3.837739 6.765882 2.723381 2.041691 46 H 4.206336 4.649650 5.473411 2.616821 5.170677 47 H 3.463867 4.388758 6.571200 3.937273 5.953895 48 H 4.608621 3.471175 4.877808 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165244 11.245991 7.628086 0.000000 10 C 1.320725 1.357187 5.721053 9.932382 0.000000 11 C 2.201813 1.320710 5.656394 11.324934 2.084822 12 C 2.429451 3.599286 3.369592 10.038923 3.468087 13 C 3.296251 4.405667 2.967811 10.007298 4.286088 14 C 4.603638 5.889726 2.476341 10.045965 5.720848 15 C 5.732351 6.921331 3.169733 10.357147 6.773212 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012178 8.027274 2.305312 7.756420 7.328319 18 C 5.224955 7.352868 1.377458 6.859068 6.529217 19 C 8.230971 10.370662 6.482977 1.162281 9.083443 20 C 5.612497 7.850211 2.461056 5.390268 6.832287 21 C 6.527331 8.781629 3.730565 4.829838 7.703886 22 C 7.251732 9.502148 4.874921 3.508114 8.319203 23 C 7.175278 9.381415 5.086048 2.591316 8.147598 24 C 6.350467 8.512138 4.248104 3.509707 7.323566 25 C 5.516691 7.707579 2.867414 4.831874 6.624753 26 C 4.029912 4.367324 4.424533 11.343387 4.657600 27 C 4.405113 4.470040 5.182391 11.512814 4.780397 28 C 5.492095 5.049193 6.531703 12.827132 5.631173 29 C 6.183705 5.512575 7.205236 13.915917 6.307451 30 C 5.923187 5.425263 6.685441 13.785935 6.214371 31 C 4.914949 4.873028 5.359982 12.565628 5.439398 32 H 2.099875 2.149909 6.339075 9.630577 1.081780 33 H 3.230546 2.148194 6.152336 12.270764 3.145011 34 H 3.233825 5.008838 1.918666 8.161367 4.367768 35 H 5.082276 6.128909 3.320838 10.942390 6.139611 36 H 6.880992 8.917271 3.349076 7.712243 8.181603 37 H 6.897194 9.108618 4.071670 5.633648 8.099643 38 H 8.084184 10.316609 5.833857 3.489412 9.120615 39 H 6.609849 8.654926 4.888183 3.492787 7.460691 40 H 5.103468 7.185815 2.519621 5.646646 6.187472 41 H 4.193203 4.530804 4.925955 10.705732 4.579137 42 H 7.131755 6.238977 8.278718 14.917987 7.133572 43 H 6.719499 6.099584 7.446001 14.697895 6.984765 44 H 3.257112 3.959036 4.083498 10.970533 4.115810 45 H 2.513532 4.184655 2.758891 9.213847 3.743955 46 H 5.629800 6.947297 2.986553 9.629680 6.653500 47 H 6.630698 7.912299 3.468102 10.536597 7.734315 48 H 6.079518 6.931706 4.176625 11.319178 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519397 1.503142 2.479291 17 C 7.204858 4.782267 4.812766 3.912264 4.670026 18 C 6.663250 4.379515 4.266001 3.667915 4.343603 19 C 10.363284 8.961949 8.923801 8.915195 9.256441 20 C 7.376894 5.359680 5.278815 4.930376 5.474305 21 C 8.370739 6.405239 6.525342 6.142856 6.763744 22 C 9.248900 7.484391 7.591486 7.340468 7.878832 23 C 9.245328 7.672716 7.624175 7.538422 7.927535 24 C 8.354848 6.826153 6.591795 6.594007 6.867154 25 C 7.378048 5.627186 5.336121 5.232287 5.557647 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712755 3.581058 2.532265 3.619929 3.662259 28 C 4.377259 4.721314 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350368 5.121804 5.095515 30 C 4.360860 4.392171 3.848246 4.420256 4.636861 31 C 3.670338 3.108359 2.562047 3.123349 3.615404 32 H 3.129562 4.454551 5.212143 6.624357 7.623711 33 H 1.081186 2.857923 3.577788 4.862018 5.900523 34 H 4.372485 2.655414 1.921994 2.478138 3.071392 35 H 4.906627 2.738083 2.167709 1.093643 2.154328 36 H 8.124341 5.740311 5.872065 4.948581 5.669581 37 H 8.617741 6.560515 6.818321 6.309486 7.041295 38 H 10.089369 8.347546 8.554462 8.272139 8.857638 39 H 8.600590 7.281825 6.932476 7.069980 7.209776 40 H 6.823152 5.136232 4.616770 4.606907 4.785984 41 H 3.998275 3.821012 2.723475 3.860207 3.814028 42 H 5.520427 6.128241 5.434207 6.172839 6.060030 43 H 5.011320 5.073070 4.697480 5.095207 5.350198 44 H 2.725015 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058075 4.217813 2.780724 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861864 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501541 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762059 2.485032 3.717402 1.401554 26 C 3.860773 6.240979 5.751540 10.288324 6.759536 27 C 4.869348 7.232392 6.549335 10.522918 7.366379 28 C 6.123719 8.524804 7.901934 11.858099 8.746116 29 C 6.573577 8.983548 8.547984 12.907237 9.543142 30 C 5.868356 8.212474 7.959489 12.726234 9.090408 31 C 4.526733 6.850623 6.606920 11.485194 7.761884 32 H 6.755059 7.924990 7.037807 8.875325 7.129680 33 H 5.723046 7.621159 7.213007 11.279479 8.074447 34 H 2.433736 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260684 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738455 2.728262 4.581931 2.162283 38 H 6.863651 5.067400 4.646854 2.672974 3.406881 39 H 6.182702 5.881359 4.632011 2.674381 3.407105 40 H 3.777948 4.032566 2.684992 4.592127 2.151248 41 H 4.886708 7.129841 6.270817 9.758833 6.901158 42 H 7.638101 10.050518 9.624703 13.925183 10.613748 43 H 6.513483 8.772837 8.661213 13.620064 9.866845 44 H 3.380944 5.136985 5.004851 9.877483 6.125028 45 H 2.551098 3.918049 3.530347 8.123078 4.475492 46 H 2.764023 4.794093 4.184387 8.566091 5.079597 47 H 2.689797 4.480951 4.392634 9.427238 5.577712 48 H 3.434259 5.704084 5.399929 10.234574 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074306 9.028007 7.919007 6.708070 27 C 8.699070 9.606963 9.361167 8.138776 7.053634 28 C 10.081873 10.990144 10.720327 9.476299 8.415460 29 C 10.842409 11.850337 11.706961 10.517729 9.375579 30 C 10.324194 11.431946 11.451326 10.356725 9.125751 31 C 8.970244 10.101697 10.182173 9.139722 7.877104 32 H 7.909165 8.356778 8.081541 7.312740 6.805665 33 H 9.096070 10.058674 10.111660 9.203617 8.147046 34 H 5.108799 6.001964 5.846326 4.728031 3.535700 35 H 6.800748 8.070121 8.398168 7.541140 6.166369 36 H 2.928612 4.249015 5.271977 5.285938 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251529 9.044773 8.667681 7.393274 6.409439 42 H 11.919862 12.916820 12.744678 11.534948 10.414676 43 H 11.054083 12.214049 12.316565 11.267970 10.004385 44 H 7.091773 8.249180 8.559225 7.780411 6.544205 45 H 5.418977 6.519021 6.815090 6.093757 4.902943 46 H 6.434926 7.421298 7.300128 6.144275 4.914792 47 H 6.773287 7.928651 8.083767 7.120469 5.809598 48 H 7.826722 8.928719 8.928242 7.816237 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615746 6.440136 7.206149 7.217669 33 H 3.136271 3.644286 4.052983 4.054665 3.593210 34 H 3.193803 3.608969 4.993716 5.875508 5.632328 35 H 2.760743 4.038475 4.995557 5.051516 4.098470 36 H 7.294989 8.308509 9.595728 10.023719 9.207849 37 H 8.336906 9.143967 10.513553 11.160277 10.517656 38 H 10.053597 10.631717 12.017024 12.847764 12.383284 39 H 8.141668 8.176610 9.460139 10.594215 10.575108 40 H 5.886777 6.115932 7.455472 8.464813 8.307002 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459631 4.486915 5.711445 6.133839 5.429307 46 H 3.321232 3.652122 4.734625 5.440582 5.223458 47 H 4.004871 4.723966 5.637173 5.958865 5.405157 48 H 2.663114 3.187377 3.925207 4.234869 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827377 7.117699 4.776948 3.481404 0.000000 36 H 7.848138 8.728321 8.546214 5.224233 5.204017 37 H 9.140582 8.371178 9.278395 5.638625 6.814375 38 H 11.037122 9.115526 10.903093 7.026475 8.939478 39 H 9.435243 7.361177 9.473815 5.014761 8.079270 40 H 7.117523 6.436867 7.552850 2.747200 5.623710 41 H 3.368710 5.271348 4.201158 3.168948 4.519357 42 H 3.389584 7.988514 4.821685 6.929525 6.058662 43 H 2.135534 8.008335 4.105459 6.553392 4.570355 44 H 2.801736 5.152645 2.686785 3.638926 2.562766 45 H 4.102393 4.592400 3.791105 2.551830 3.022913 46 H 4.247163 7.396651 6.232329 2.647491 3.061983 47 H 4.426496 8.581573 6.823098 3.881606 2.514063 48 H 3.065148 7.872431 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306546 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300544 4.958343 4.303945 0.000000 40 H 4.761956 4.299080 4.957620 2.473511 0.000000 41 H 8.206859 8.807356 10.091263 7.329114 5.426657 42 H 11.086756 12.243475 13.919504 11.570071 9.483814 43 H 9.718842 11.164183 13.134069 11.538728 9.227534 44 H 6.028004 7.105946 9.058815 8.293858 6.098468 45 H 4.823536 5.523794 7.339836 6.663870 4.587476 46 H 5.805572 6.870564 8.446505 6.371684 4.036149 47 H 5.371653 6.958659 8.857617 7.540007 5.153672 48 H 6.700750 8.106606 9.918250 8.081828 5.696873 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523612 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491012 6.396251 6.058946 4.762475 4.400701 47 H 4.892259 6.873384 5.985404 4.909551 4.820881 48 H 3.550010 5.132243 4.546221 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899240755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000058 -0.000001 0.000010 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3120 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000000194 -0.000000037 2 9 0.000000344 0.000000480 0.000000357 3 9 0.000000254 0.000000993 0.000000213 4 8 0.000000056 0.000000167 -0.000000167 5 7 0.000000013 -0.000000125 0.000000596 6 7 0.000000133 -0.000000053 0.000000965 7 7 -0.000000081 0.000000137 0.000000857 8 7 -0.000000050 -0.000000088 -0.000000347 9 7 -0.000000469 -0.000001263 -0.000000689 10 6 -0.000000057 -0.000000342 0.000000379 11 6 0.000000291 0.000000404 0.000000747 12 6 0.000000289 0.000000014 0.000000159 13 6 0.000000327 0.000000325 0.000000096 14 6 0.000000248 -0.000000083 -0.000000130 15 6 -0.000000023 0.000000494 -0.000000285 16 6 -0.000000245 0.000000005 -0.000000225 17 6 -0.000000206 -0.000000349 -0.000000554 18 6 -0.000000171 -0.000000539 0.000000078 19 6 -0.000000251 -0.000001158 -0.000000557 20 6 -0.000000170 -0.000000539 -0.000000449 21 6 -0.000000266 -0.000000814 -0.000000569 22 6 -0.000000172 -0.000001052 -0.000000574 23 6 -0.000000394 -0.000000932 -0.000000405 24 6 -0.000000385 -0.000000640 -0.000000558 25 6 -0.000000193 -0.000000546 -0.000000379 26 6 0.000000142 0.000000590 -0.000000046 27 6 0.000000269 0.000000578 0.000000139 28 6 0.000000214 0.000000823 0.000000245 29 6 0.000000452 0.000001024 0.000000268 30 6 0.000000195 0.000000898 0.000000537 31 6 -0.000000089 0.000000650 0.000000232 32 1 0.000000018 -0.000000213 0.000000778 33 1 0.000000186 0.000000380 0.000000786 34 1 -0.000000175 -0.000000099 0.000000319 35 1 0.000000136 0.000000462 -0.000000091 36 1 -0.000000190 -0.000000636 -0.000000361 37 1 -0.000000272 -0.000000872 -0.000000377 38 1 -0.000000348 -0.000001200 -0.000000494 39 1 -0.000000229 -0.000000670 -0.000000495 40 1 -0.000000135 -0.000000366 -0.000000425 41 1 0.000000026 0.000000611 0.000000092 42 1 0.000000362 0.000001192 0.000000398 43 1 0.000000274 0.000001003 0.000000443 44 1 0.000000025 0.000000164 0.000000401 45 1 0.000000008 -0.000000015 0.000000335 46 1 0.000000069 0.000000402 -0.000000408 47 1 0.000000040 0.000000387 -0.000000504 48 1 0.000000131 0.000000605 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000087 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= 2.73D-12 DEPred=-4.69D-11 R=-5.82D-02 Trust test=-5.82D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.70992319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Quartic linear search produced a step of -0.59701. 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 3.27940 0.00000 0.00000 -0.00000 0.00000 3.27940 R2 3.23797 -0.00000 -0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 -0.00000 0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 -0.00000 0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 0.00000 2.54185 R9 2.72878 -0.00000 -0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 -0.00000 0.00000 -0.00000 2.49581 R11 2.56471 0.00000 -0.00000 0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 0.00000 2.60302 R15 2.19639 -0.00000 -0.00000 0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R18 2.93365 0.00000 -0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 -0.00000 0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 -0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 -0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 0.00000 2.70048 R33 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 -0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 0.00000 2.64714 R40 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R50 2.61711 -0.00000 -0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 -0.00000 0.00000 1.56457 A2 1.85814 -0.00000 -0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 -0.00000 0.00000 2.10982 A5 2.25877 -0.00000 -0.00000 0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 -0.00000 0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 -0.00000 0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 0.00000 2.01072 A10 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 -0.00000 0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 -0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 0.00000 2.14579 A14 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 -0.00000 0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 -0.00000 0.00000 1.85770 A18 1.92854 -0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 0.00000 1.91264 A20 1.89595 -0.00000 -0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 -0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 -0.00000 0.00000 1.87137 A24 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 -0.00000 0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 -0.00000 0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 -0.00000 0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 0.00000 1.89051 A33 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 -0.00000 0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 0.00000 1.88995 A39 1.98231 -0.00000 -0.00000 0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 -0.00000 0.00000 2.14240 A41 2.15820 -0.00000 -0.00000 0.00000 -0.00000 2.15820 A42 1.92754 0.00000 -0.00000 0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 -0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 -0.00000 0.00000 -0.00000 2.20489 A48 2.11533 -0.00000 -0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 -0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 -0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A56 2.09269 -0.00000 -0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A58 2.09581 -0.00000 -0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A63 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A67 2.14046 -0.00000 -0.00000 0.00000 -0.00000 2.14046 A68 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 -0.00000 0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 -0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 -0.00000 0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 0.00000 2.13646 A75 2.06282 -0.00000 -0.00000 0.00000 -0.00000 2.06282 A76 2.10001 0.00000 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0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.206349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963646 7.974909 6.691577 2 9 0 -2.003623 10.810992 2.800692 3 9 0 2.378690 9.373294 -0.043535 4 8 0 1.081966 8.428581 4.470356 5 7 0 1.113426 11.198611 5.093702 6 7 0 2.112963 10.926779 5.956962 7 7 0 2.706321 12.604633 4.562066 8 7 0 -0.487937 7.381312 6.489931 9 7 0 3.762720 4.214058 11.975193 10 6 0 3.041602 11.794648 5.598148 11 6 0 1.484710 12.195794 4.270877 12 6 0 -0.111028 10.433424 5.112746 13 6 0 -0.055894 9.193762 4.179900 14 6 0 -1.351455 8.339802 4.376190 15 6 0 -1.360911 7.115042 3.454430 16 6 0 -1.473505 7.892407 5.806007 17 6 0 -2.183352 7.278027 8.048573 18 6 0 -0.863627 7.033486 7.768706 19 6 0 2.979419 4.695006 11.263837 20 6 0 0.123863 6.440385 8.680171 21 6 0 -0.114467 6.364958 10.059891 22 6 0 0.815830 5.791442 10.910036 23 6 0 2.015230 5.285481 10.389871 24 6 0 2.268806 5.362921 9.014387 25 6 0 1.328914 5.935774 8.172656 26 6 0 0.064172 9.648492 2.730736 27 6 0 1.180770 9.295843 1.972501 28 6 0 1.292593 9.728453 0.660368 29 6 0 0.325422 10.512483 0.051791 30 6 0 -0.793232 10.871537 0.796056 31 6 0 -0.902958 10.438555 2.106965 32 1 0 3.993769 11.848185 6.108796 33 1 0 0.841410 12.589010 3.495952 34 1 0 0.910508 7.991730 5.326742 35 1 0 -2.211841 8.971960 4.139196 36 1 0 -2.733404 7.070383 8.955191 37 1 0 -1.028016 6.773340 10.479554 38 1 0 0.624589 5.739880 11.976442 39 1 0 3.197506 4.971871 8.612782 40 1 0 1.520080 5.989944 7.106784 41 1 0 1.956578 8.684921 2.416848 42 1 0 0.447563 10.832068 -0.976949 43 1 0 -1.582521 11.482817 0.372544 44 1 0 -0.939802 11.085911 4.832640 45 1 0 -0.256291 10.108676 6.144618 46 1 0 -0.477087 6.499360 3.636580 47 1 0 -2.252747 6.509394 3.634589 48 1 0 -1.361436 7.422669 2.405871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909583 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637523 4.240817 4.790531 0.000000 5 N 5.437644 3.888977 5.596774 2.839475 0.000000 6 N 5.918206 5.188615 6.204022 3.084468 1.348401 7 N 7.623496 5.338835 5.635642 4.481780 2.190172 8 N 2.553851 5.260275 7.407545 2.764064 4.368705 9 N 9.343693 12.686281 13.152303 9.015055 10.156656 10 C 7.200625 5.852149 6.175030 4.054935 2.080287 11 C 6.592687 4.030829 5.232577 3.793928 1.345090 12 C 4.083434 3.011656 5.823212 2.419772 1.444008 13 C 4.031023 2.882932 4.878200 1.401640 2.494346 14 C 2.844878 3.002383 5.875036 2.436860 3.842297 15 C 3.713119 3.807953 5.596434 2.953835 5.048276 16 C 1.735386 4.222687 7.158881 2.932896 4.258001 17 C 1.713459 6.328855 9.522845 4.978927 5.913626 18 C 2.540977 6.344313 8.776014 4.075627 5.330351 19 C 8.184336 11.569824 12.251691 7.980682 9.156930 20 C 3.980199 7.628675 9.475719 4.753254 6.040091 21 C 4.696307 8.719639 10.832596 6.077243 7.038107 22 C 6.070203 9.945183 11.629828 6.963821 7.947060 23 C 6.760148 10.211664 11.211524 6.766883 7.989227 24 C 6.292574 9.302964 9.906620 5.608482 7.124742 25 C 4.977725 7.983205 8.967963 4.470133 6.101134 26 C 5.258976 2.373200 3.623438 2.355922 3.014533 27 C 6.418001 3.622422 2.346361 2.645976 3.656085 28 C 7.587224 4.076509 1.342097 4.031134 4.674176 29 C 7.832242 3.615248 2.350053 4.943554 5.149038 30 C 6.917971 2.342494 3.607040 4.794256 4.712970 31 C 5.597737 1.353304 4.065544 3.683143 3.682946 32 H 7.984205 6.927340 6.825301 4.780876 3.122297 33 H 6.780885 3.426215 5.023149 4.279779 2.135418 34 H 4.107570 4.777168 5.736214 0.976541 3.221734 35 H 2.841474 2.284073 6.223285 3.354712 4.114177 36 H 2.448495 7.238964 10.602546 6.042805 6.837504 37 H 4.420317 8.730371 11.362254 6.580449 7.292201 38 H 6.767613 10.808241 12.679054 7.986215 8.798227 39 H 7.118221 9.743074 9.745503 5.795174 7.449806 40 H 4.921005 7.362161 7.956842 3.617961 5.598935 41 H 6.556374 4.511176 2.589502 2.246676 3.767637 42 H 8.866002 4.503258 2.593942 5.987684 6.118050 43 H 7.358200 2.554325 4.507151 5.763673 5.444101 44 H 4.150895 2.310002 6.141867 3.358602 2.072824 45 H 3.490258 3.837741 6.765881 2.723381 2.041691 46 H 4.206332 4.649644 5.473409 2.616815 5.170676 47 H 3.463855 4.388758 6.571205 3.937270 5.953896 48 H 4.608614 3.471170 4.877815 3.353233 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418959 0.000000 9 N 9.165230 11.245986 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932374 0.000000 11 C 2.201813 1.320710 5.656392 11.324925 2.084822 12 C 2.429452 3.599285 3.369583 10.038905 3.468086 13 C 3.296246 4.405670 2.967807 10.007290 4.286084 14 C 4.603638 5.889727 2.476341 10.045964 5.720847 15 C 5.732347 6.921333 3.169739 10.357157 6.773209 16 C 4.700314 6.420546 1.303961 8.888597 5.971338 17 C 6.012200 8.027289 2.305312 7.756418 7.328342 18 C 5.224963 7.352874 1.377458 6.859067 6.529227 19 C 8.230959 10.370657 6.482977 1.162281 9.083436 20 C 5.612497 7.850213 2.461056 5.390268 6.832291 21 C 6.527303 8.781598 3.730559 4.829838 7.703859 22 C 7.251702 9.502118 4.874918 3.508114 8.319176 23 C 7.175268 9.381412 5.086048 2.591316 8.147594 24 C 6.350484 8.512166 4.248107 3.509706 7.323592 25 C 5.516717 7.707612 2.867419 4.831874 6.624786 26 C 4.029900 4.367321 4.424531 11.343382 4.657588 27 C 4.405095 4.470039 5.182392 11.512813 4.780381 28 C 5.492076 5.049187 6.531704 12.827133 5.631152 29 C 6.183687 5.512564 7.205236 13.915915 6.307429 30 C 5.923173 5.425249 6.685439 13.785929 6.214353 31 C 4.914938 4.873019 5.359979 12.565622 5.439385 32 H 2.099875 2.149909 6.339078 9.630571 1.081780 33 H 3.230547 2.148194 6.152333 12.270755 3.145010 34 H 3.233820 5.008848 1.918663 8.161362 4.367769 35 H 5.082275 6.128903 3.320837 10.942388 6.139607 36 H 6.881021 8.917291 3.349076 7.712239 8.181633 37 H 6.897148 9.108563 4.071660 5.633649 8.099595 38 H 8.084140 10.316560 5.833851 3.489412 9.120570 39 H 6.609883 8.654977 4.888190 3.492786 7.460738 40 H 5.103523 7.185880 2.519632 5.646646 6.187536 41 H 4.193183 4.530808 4.925957 10.705733 4.579121 42 H 7.131735 6.238964 8.278718 14.917986 7.133548 43 H 6.719487 6.099568 7.445998 14.697889 6.984748 44 H 3.257115 3.959033 4.083485 10.970513 4.115810 45 H 2.513538 4.184655 2.758880 9.213826 3.743959 46 H 5.629793 6.947299 2.986564 9.629696 6.653495 47 H 6.630696 7.912301 3.468107 10.536607 7.734313 48 H 6.079513 6.931708 4.176632 11.319191 6.977935 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880322 3.914573 2.559385 1.532895 0.000000 16 C 5.443050 2.965421 2.519399 1.503142 2.479292 17 C 7.204866 4.782273 4.812769 3.912265 4.670024 18 C 6.663251 4.379510 4.266000 3.667915 4.343606 19 C 10.363275 8.961932 8.923794 8.915195 9.256451 20 C 7.376890 5.359669 5.278810 4.930375 5.474311 21 C 8.370704 6.405206 6.525324 6.142850 6.763753 22 C 9.248867 7.484359 7.591469 7.340463 7.878843 23 C 9.245321 7.672700 7.624169 7.538421 7.927544 24 C 8.354869 6.826156 6.591801 6.594011 6.867160 25 C 7.378075 5.627196 5.336129 5.232292 5.557651 26 C 3.298289 2.514117 1.523572 2.534598 2.995491 27 C 3.712765 3.581057 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806759 4.767250 4.655940 29 C 4.688088 5.080355 4.350369 5.121804 5.095515 30 C 4.360855 4.392170 3.848246 4.420255 4.636860 31 C 3.670335 3.108360 2.562048 3.123347 3.615401 32 H 3.129562 4.454551 5.212137 6.624356 7.623706 33 H 1.081186 2.857921 3.577800 4.862021 5.900531 34 H 4.372495 2.655409 1.921994 2.478140 3.071396 35 H 4.906621 2.738082 2.167708 1.093643 2.154328 36 H 8.124353 5.740321 5.872070 4.948582 5.669577 37 H 8.617683 6.560466 6.818292 6.309475 7.041303 38 H 10.089319 8.347503 8.554439 8.272132 8.857650 39 H 8.600633 7.281841 6.932490 7.069987 7.209781 40 H 6.823210 5.136265 4.616795 4.606917 4.785984 41 H 3.998289 3.821011 2.723475 3.860208 3.814031 42 H 5.520426 6.128240 5.434207 6.172840 6.060031 43 H 5.011311 5.073069 4.697481 5.095205 5.350196 44 H 2.725009 1.091360 2.188057 2.814058 4.224287 45 H 3.301219 1.091477 2.176544 2.730502 4.173625 46 H 6.058080 4.217810 2.780719 2.167663 1.092422 47 H 6.834368 4.708494 3.511318 2.170873 1.092995 48 H 5.861869 4.237374 2.826374 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607883 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719705 3.026446 2.501540 3.716229 1.402183 22 C 5.975468 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798954 24 C 5.540478 4.941876 3.762266 2.451756 2.423512 25 C 4.157282 3.762054 2.485032 3.717402 1.401554 26 C 3.860774 6.240982 5.751540 10.288319 6.759533 27 C 4.869351 7.232396 6.549337 10.522917 7.366379 28 C 6.123721 8.524808 7.901936 11.858100 8.746117 29 C 6.573578 8.983550 8.547984 12.907235 9.543141 30 C 5.868356 8.212476 7.959488 12.726229 9.090404 31 C 4.526732 6.850624 6.606917 11.485187 7.761879 32 H 6.755068 7.925018 7.037821 8.875322 7.129688 33 H 5.723047 7.621160 7.213004 11.279470 8.074441 34 H 2.433737 4.182069 3.166856 7.099147 3.777693 35 H 2.118686 4.260687 4.329977 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603682 2.938793 37 H 4.826264 2.738463 2.728260 4.581932 2.162282 38 H 6.863646 5.067404 4.646853 2.672974 3.406881 39 H 6.182707 5.881353 4.632011 2.674380 3.407104 40 H 3.777954 4.032559 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270820 9.758835 6.901160 42 H 7.638102 10.050521 9.624704 13.925182 10.613747 43 H 6.513482 8.772837 8.661210 13.620057 9.866840 44 H 3.380939 5.136986 5.004841 9.877463 6.125014 45 H 2.551101 3.918059 3.530342 8.123057 4.475479 46 H 2.764026 4.794095 4.184396 8.566107 5.079609 47 H 2.689795 4.480945 4.392635 9.427247 5.577717 48 H 3.434259 5.704082 5.399932 10.234585 6.522103 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033058 9.074291 9.028003 7.919015 6.708080 27 C 8.699058 9.606953 9.361167 8.138787 7.053647 28 C 10.081862 10.990134 10.720327 9.476312 8.415473 29 C 10.842395 11.850325 11.706959 10.517740 9.375591 30 C 10.324177 11.431931 11.451322 10.356732 9.125760 31 C 8.970226 10.101680 10.182167 9.139728 7.877112 32 H 7.909143 8.356754 8.081541 7.312770 6.805702 33 H 9.096033 10.058640 10.111652 9.203638 8.147071 34 H 5.108783 6.001950 5.846321 4.728037 3.535710 35 H 6.800740 8.070115 8.398166 7.541143 6.166374 36 H 2.928620 4.249019 5.271973 5.285928 4.289770 37 H 1.085110 2.132886 3.388674 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251519 9.044764 8.667683 7.393287 6.409453 42 H 11.919848 12.916808 12.744677 11.534960 10.414689 43 H 11.054065 12.214032 12.316559 11.267977 10.004393 44 H 7.091737 8.249144 8.559206 7.780411 6.544211 45 H 5.418939 6.518985 6.815071 6.093758 4.902951 46 H 6.434942 7.421317 7.300143 6.144285 4.914799 47 H 6.773301 7.928666 8.083775 7.120468 5.809594 48 H 7.826730 8.928729 8.928252 7.816246 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615723 6.440107 7.206121 7.217647 33 H 3.136288 3.644313 4.053010 4.054683 3.593217 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294993 8.308514 9.595732 10.023722 9.207852 37 H 8.336880 9.143944 10.513531 11.160252 10.517628 38 H 10.053576 10.631700 12.017007 12.847744 12.383261 39 H 8.141685 8.176632 9.460161 10.594235 10.575125 40 H 5.886802 6.115960 7.455499 8.464838 8.307025 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978567 4.044929 45 H 3.459632 4.486914 5.711445 6.133839 5.429307 46 H 3.321226 3.652118 4.734621 5.440577 5.223453 47 H 4.004872 4.723968 5.637177 5.958868 5.405159 48 H 2.663115 3.187382 3.925212 4.234871 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999036 4.948894 0.000000 35 H 2.827373 7.117696 4.776940 3.481404 0.000000 36 H 7.848142 8.728357 8.546218 5.224234 5.204021 37 H 9.140553 8.371135 9.278334 5.638601 6.814361 38 H 11.037098 9.115484 10.903041 7.026456 8.939469 39 H 9.435259 7.361229 9.473857 5.014775 8.079277 40 H 7.117545 6.436933 7.552905 2.747230 5.623720 41 H 3.368710 5.271325 4.201188 3.168952 4.519357 42 H 3.389584 7.988483 4.821702 6.929528 6.058660 43 H 2.135534 8.008314 4.105457 6.553393 4.570352 44 H 2.801738 5.152646 2.686775 3.638921 2.562760 45 H 4.102394 4.592405 3.791099 2.551823 3.022915 46 H 4.247157 7.396643 6.232339 2.647496 3.061983 47 H 4.426497 8.581570 6.823105 3.881608 2.514066 48 H 3.065146 7.872424 5.721179 3.743934 2.475460 36 37 38 39 40 36 H 0.000000 37 H 2.306570 0.000000 38 H 4.708961 2.457603 0.000000 39 H 6.300531 4.958343 4.303945 0.000000 40 H 4.761942 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807337 10.091248 7.329137 5.426687 42 H 11.086760 12.243450 13.919485 11.570093 9.483839 43 H 9.718845 11.164153 13.134044 11.538744 9.227555 44 H 6.028010 7.105891 9.058768 8.293871 6.098494 45 H 4.823551 5.523740 7.339789 6.663882 4.587506 46 H 5.805572 6.870581 8.446526 6.371691 4.036149 47 H 5.371643 6.958677 8.857636 7.540003 5.153658 48 H 6.700746 8.106612 9.918261 8.081838 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978340 4.523613 0.000000 45 H 4.562909 7.192734 6.079801 1.772981 0.000000 46 H 3.491010 6.396247 6.058940 4.762469 4.400701 47 H 4.892262 6.873388 5.985405 4.909548 4.820883 48 H 3.550017 5.132246 4.546218 4.414332 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899295671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000039 -0.000000 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000045 -0.000001 -0.000005 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2633 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1362 251. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000132 -0.000000224 2 9 0.000000148 0.000000548 0.000000364 3 9 0.000000275 0.000000964 0.000000240 4 8 0.000000047 0.000000181 0.000000083 5 7 0.000000039 -0.000000035 0.000000636 6 7 0.000000025 -0.000000075 0.000000517 7 7 0.000000261 0.000000105 0.000000930 8 7 -0.000000170 -0.000000188 -0.000000364 9 7 -0.000000435 -0.000001271 -0.000000670 10 6 0.000000033 -0.000000054 0.000000688 11 6 0.000000147 0.000000130 0.000000685 12 6 0.000000056 0.000000076 0.000000312 13 6 0.000000072 0.000000293 0.000000046 14 6 0.000000058 0.000000217 -0.000000083 15 6 0.000000076 0.000000432 -0.000000342 16 6 0.000000123 -0.000000048 -0.000000181 17 6 -0.000000181 -0.000000359 -0.000000299 18 6 -0.000000152 -0.000000420 -0.000000344 19 6 -0.000000271 -0.000001172 -0.000000523 20 6 -0.000000193 -0.000000589 -0.000000349 21 6 -0.000000311 -0.000000892 -0.000000413 22 6 -0.000000338 -0.000001009 -0.000000485 23 6 -0.000000305 -0.000000959 -0.000000494 24 6 -0.000000225 -0.000000695 -0.000000522 25 6 -0.000000139 -0.000000454 -0.000000473 26 6 0.000000100 0.000000515 0.000000185 27 6 0.000000151 0.000000630 0.000000175 28 6 0.000000224 0.000000878 0.000000263 29 6 0.000000301 0.000000988 0.000000358 30 6 0.000000274 0.000000890 0.000000372 31 6 0.000000299 0.000000607 0.000000291 32 1 0.000000026 -0.000000209 0.000000766 33 1 0.000000161 0.000000369 0.000000728 34 1 -0.000000025 0.000000011 -0.000000100 35 1 0.000000055 0.000000297 -0.000000034 36 1 -0.000000182 -0.000000560 -0.000000396 37 1 -0.000000266 -0.000000911 -0.000000395 38 1 -0.000000362 -0.000001216 -0.000000494 39 1 -0.000000214 -0.000000653 -0.000000530 40 1 -0.000000142 -0.000000329 -0.000000409 41 1 0.000000135 0.000000531 0.000000093 42 1 0.000000344 0.000001184 0.000000430 43 1 0.000000291 0.000000991 0.000000461 44 1 0.000000100 0.000000170 0.000000435 45 1 0.000000016 -0.000000130 0.000000241 46 1 0.000000017 0.000000351 -0.000000400 47 1 0.000000024 0.000000401 -0.000000500 48 1 0.000000123 0.000000600 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.73D-11 DEPred=-1.21D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.87460463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 -0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.204346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691587 2 9 0 -2.003625 10.810991 2.800689 3 9 0 2.378683 9.373284 -0.043542 4 8 0 1.081968 8.428590 4.470358 5 7 0 1.113426 11.198615 5.093699 6 7 0 2.112953 10.926792 5.956974 7 7 0 2.706332 12.604625 4.562063 8 7 0 -0.487936 7.381314 6.489933 9 7 0 3.762716 4.214038 11.975188 10 6 0 3.041599 11.794653 5.598161 11 6 0 1.484723 12.195786 4.270865 12 6 0 -0.111030 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454438 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183345 7.278050 8.048582 18 6 0 -0.863624 7.033495 7.768710 19 6 0 2.979417 4.694991 11.263834 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114480 6.364926 10.059890 22 6 0 0.815816 5.791405 10.910032 23 6 0 2.015229 5.285472 10.389869 24 6 0 2.268818 5.362945 9.014390 25 6 0 1.328928 5.935803 8.172661 26 6 0 0.064170 9.648491 2.730733 27 6 0 1.180767 9.295841 1.972497 28 6 0 1.292587 9.728445 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793239 10.871529 0.796050 31 6 0 -0.902961 10.438552 2.106961 32 1 0 3.993759 11.848195 6.108819 33 1 0 0.841434 12.588993 3.495926 34 1 0 0.910508 7.991737 5.326742 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733396 7.070417 8.955204 37 1 0 -1.028039 6.773284 10.479553 38 1 0 0.624564 5.739816 11.976435 39 1 0 3.197528 4.971915 8.612786 40 1 0 1.520104 5.989997 7.106792 41 1 0 1.956576 8.684920 2.416844 42 1 0 0.447553 10.832053 -0.976958 43 1 0 -1.582529 11.482808 0.372537 44 1 0 -0.939802 11.085921 4.832629 45 1 0 -0.256297 10.108688 6.144612 46 1 0 -0.477085 6.499359 3.636592 47 1 0 -2.252745 6.509396 3.634597 48 1 0 -1.361430 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790533 0.000000 5 N 5.437629 3.888979 5.596781 2.839469 0.000000 6 N 5.918183 5.188618 6.204046 3.084472 1.348401 7 N 7.623482 5.338845 5.635647 4.481768 2.190172 8 N 2.553851 5.260278 7.407546 2.764067 4.368709 9 N 9.343695 12.686288 13.152309 9.015061 10.156669 10 C 7.200604 5.852156 6.175054 4.054932 2.080287 11 C 6.592678 4.030838 5.232569 3.793913 1.345090 12 C 4.083423 3.011652 5.823214 2.419771 1.444008 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875035 2.436860 3.842296 15 C 3.713125 3.807955 5.596432 2.953836 5.048275 16 C 1.735386 4.222686 7.158880 2.932895 4.257996 17 C 1.713459 6.328851 9.522845 4.978925 5.913617 18 C 2.540977 6.344314 8.776016 4.075628 5.330351 19 C 8.184338 11.569831 12.251696 7.980688 9.156943 20 C 3.980199 7.628678 9.475722 4.753258 6.040096 21 C 4.696307 8.719654 10.832608 6.077257 7.038135 22 C 6.070203 9.945197 11.629840 6.963833 7.947088 23 C 6.760150 10.211670 11.211528 6.766888 7.989238 24 C 6.292576 9.302960 9.906615 5.608477 7.124731 25 C 4.977727 7.983198 8.967957 4.470125 6.101118 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645978 3.656090 28 C 7.587221 4.076508 1.342097 4.031135 4.674182 29 C 7.832238 3.615248 2.350053 4.943555 5.149045 30 C 6.917966 2.342494 3.607040 4.794257 4.712977 31 C 5.597732 1.353304 4.065543 3.683143 3.682950 32 H 7.984181 6.927347 6.825335 4.780877 3.122297 33 H 6.780882 3.426224 5.023121 4.279759 2.135418 34 H 4.107566 4.777166 5.736214 0.976541 3.221731 35 H 2.841471 2.284073 6.223284 3.354712 4.114178 36 H 2.448494 7.238958 10.602545 6.042804 6.837490 37 H 4.420317 8.730395 11.362274 6.580470 7.292245 38 H 6.767612 10.808261 12.679071 7.986232 8.798268 39 H 7.118223 9.743063 9.745489 5.795162 7.449781 40 H 4.921008 7.362145 7.956825 3.617938 5.598895 41 H 6.556372 4.511176 2.589501 2.246678 3.767641 42 H 8.865998 4.503258 2.593942 5.987685 6.118058 43 H 7.358194 2.554325 4.507151 5.763673 5.444108 44 H 4.150888 2.309998 6.141865 3.358601 2.072825 45 H 3.490241 3.837735 6.765884 2.723382 2.041690 46 H 4.206336 4.649648 5.473412 2.616819 5.170676 47 H 3.463865 4.388757 6.571201 3.937272 5.953895 48 H 4.608620 3.471174 4.877808 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165243 11.245991 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932382 0.000000 11 C 2.201813 1.320710 5.656393 11.324934 2.084822 12 C 2.429451 3.599286 3.369591 10.038922 3.468086 13 C 3.296251 4.405667 2.967812 10.007298 4.286086 14 C 4.603637 5.889725 2.476341 10.045965 5.720846 15 C 5.732350 6.921330 3.169734 10.357148 6.773210 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012181 8.027276 2.305312 7.756420 7.328322 18 C 5.224956 7.352868 1.377458 6.859068 6.529217 19 C 8.230970 10.370662 6.482977 1.162281 9.083442 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527326 8.781624 3.730564 4.829838 7.703881 22 C 7.251727 9.502143 4.874921 3.508114 8.319199 23 C 7.175277 9.381415 5.086049 2.591316 8.147597 24 C 6.350471 8.512143 4.248104 3.509707 7.323570 25 C 5.516696 7.707584 2.867415 4.831875 6.624758 26 C 4.029912 4.367324 4.424534 11.343389 4.657600 27 C 4.405114 4.470041 5.182394 11.512819 4.780398 28 C 5.492097 5.049194 6.531706 12.827139 5.631173 29 C 6.183706 5.512576 7.205238 13.915922 6.307452 30 C 5.923187 5.425263 6.685441 13.785936 6.214371 31 C 4.914948 4.873028 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630576 1.081780 33 H 3.230546 2.148194 6.152335 12.270764 3.145011 34 H 3.233823 5.008838 1.918665 8.161368 4.367766 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880996 8.917275 3.349076 7.712243 8.181608 37 H 6.897186 9.108609 4.071668 5.633649 8.099635 38 H 8.084177 10.316601 5.833856 3.489412 9.120607 39 H 6.609856 8.654935 4.888185 3.492787 7.460699 40 H 5.103478 7.185825 2.519623 5.646646 6.187483 41 H 4.193204 4.530805 4.925960 10.705739 4.579136 42 H 7.131756 6.238979 8.278719 14.917993 7.133573 43 H 6.719499 6.099585 7.446000 14.697896 6.984765 44 H 3.257113 3.959036 4.083497 10.970533 4.115810 45 H 2.513532 4.184655 2.758890 9.213847 3.743955 46 H 5.629798 6.947296 2.986555 9.629682 6.653497 47 H 6.630697 7.912298 3.468103 10.536598 7.734313 48 H 6.079517 6.931706 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914572 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479292 17 C 7.204859 4.782269 4.812768 3.912265 4.670025 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363284 8.961949 8.923802 8.915195 9.256442 20 C 7.376894 5.359680 5.278815 4.930376 5.474305 21 C 8.370734 6.405236 6.525341 6.142855 6.763745 22 C 9.248896 7.484387 7.591485 7.340467 7.878834 23 C 9.245328 7.672716 7.624176 7.538422 7.927536 24 C 8.354852 6.826155 6.591798 6.594008 6.867155 25 C 7.378053 5.627190 5.336123 5.232288 5.557648 26 C 3.298285 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581059 2.532266 3.619930 3.662259 28 C 4.377261 4.721315 3.806759 4.767249 4.655939 29 C 4.688090 5.080355 4.350369 5.121804 5.095515 30 C 4.360861 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577789 4.862019 5.900524 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124344 5.740314 5.872067 4.948582 5.669581 37 H 8.617732 6.560508 6.818317 6.309485 7.041296 38 H 10.089362 8.347541 8.554459 8.272138 8.857639 39 H 8.600598 7.281830 6.932480 7.069981 7.209777 40 H 6.823162 5.136239 4.616775 4.606909 4.785984 41 H 3.998276 3.821013 2.723476 3.860208 3.814029 42 H 5.520429 6.128240 5.434207 6.172838 6.060030 43 H 5.011320 5.073068 4.697480 5.095205 5.350197 44 H 2.725014 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058075 4.217812 2.780722 2.167664 1.092422 47 H 6.834364 4.708493 3.511318 2.170873 1.092995 48 H 5.861864 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288326 6.759537 27 C 4.869350 7.232395 6.549338 10.522923 7.366382 28 C 6.123720 8.524807 7.901937 11.858105 8.746120 29 C 6.573577 8.983548 8.547985 12.907241 9.543145 30 C 5.868355 8.212473 7.959489 12.726235 9.090408 31 C 4.526732 6.850622 6.606919 11.485194 7.761883 32 H 6.755058 7.924993 7.037808 8.875325 7.129680 33 H 5.723046 7.621161 7.213007 11.279479 8.074447 34 H 2.433735 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758840 6.901163 42 H 7.638101 10.050519 9.624705 13.925188 10.613750 43 H 6.513481 8.772835 8.661211 13.620064 9.866843 44 H 3.380944 5.136987 5.004851 9.877482 6.125028 45 H 2.551097 3.918052 3.530348 8.123078 4.475492 46 H 2.764024 4.794093 4.184389 8.566094 5.079599 47 H 2.689797 4.480950 4.392634 9.427239 5.577712 48 H 3.434259 5.704084 5.399930 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028009 7.919011 6.708073 27 C 8.699072 9.606966 9.361172 8.138783 7.053640 28 C 10.081875 10.990146 10.720332 9.476307 8.415467 29 C 10.842409 11.850338 11.706964 10.517735 9.375584 30 C 10.324191 11.431945 11.451328 10.356728 9.125754 31 C 8.970240 10.101695 10.182173 9.139724 7.877106 32 H 7.909160 8.356774 8.081540 7.312744 6.805670 33 H 9.096065 10.058669 10.111660 9.203621 8.147051 34 H 5.108796 6.001962 5.846326 4.728034 3.535703 35 H 6.800747 8.070121 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667688 7.393282 6.409447 42 H 11.919862 12.916821 12.744682 11.534955 10.414682 43 H 11.054079 12.214046 12.316565 11.267973 10.004387 44 H 7.091770 8.249177 8.559225 7.780413 6.544208 45 H 5.418972 6.519017 6.815090 6.093760 4.902947 46 H 6.434928 7.421301 7.300130 6.144276 4.914793 47 H 6.773289 7.928653 8.083767 7.120468 5.809597 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615746 6.440136 7.206149 7.217669 33 H 3.136273 3.644288 4.052986 4.054668 3.593212 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760741 4.038474 4.995555 5.051512 4.098466 36 H 7.294990 8.308512 9.595731 10.023719 9.207848 37 H 8.336903 9.143966 10.513552 11.160275 10.517651 38 H 10.053596 10.631719 12.017026 12.847764 12.383281 39 H 8.141673 8.176619 9.460149 10.594223 10.575114 40 H 5.886783 6.115941 7.455482 8.464821 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044925 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321231 3.652122 4.734626 5.440582 5.223457 47 H 4.004870 4.723966 5.637174 5.958865 5.405157 48 H 2.663113 3.187377 3.925207 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097828 4.160907 0.000000 34 H 4.431994 4.999034 4.948881 0.000000 35 H 2.827373 7.117696 4.776946 3.481403 0.000000 36 H 7.848137 8.728326 8.546216 5.224233 5.204019 37 H 9.140576 8.371170 9.278386 5.638621 6.814373 38 H 11.037118 9.115518 10.903086 7.026473 8.939477 39 H 9.435248 7.361185 9.473822 5.014765 8.079272 40 H 7.117528 6.436878 7.552860 2.747207 5.623712 41 H 3.368710 5.271347 4.201160 3.168953 4.519357 42 H 3.389584 7.988514 4.821687 6.929528 6.058659 43 H 2.135534 8.008335 4.105460 6.553392 4.570351 44 H 2.801734 5.152645 2.686784 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551828 3.022911 46 H 4.247162 7.396648 6.232329 2.647492 3.061983 47 H 4.426495 8.581571 6.823099 3.881606 2.514064 48 H 3.065147 7.872429 5.721169 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206863 8.807358 10.091266 7.329124 5.426668 42 H 11.086756 12.243472 13.919504 11.570081 9.483822 43 H 9.718840 11.164176 13.134064 11.538733 9.227539 44 H 6.028007 7.105939 9.058810 8.293862 6.098474 45 H 4.823540 5.523786 7.339830 6.663874 4.587483 46 H 5.805572 6.870567 8.446508 6.371685 4.036149 47 H 5.371650 6.958661 8.857619 7.540006 5.153669 48 H 6.700749 8.106607 9.918252 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978336 4.523609 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491013 6.396252 6.058945 4.762474 4.400700 47 H 4.892260 6.873384 5.985403 4.909550 4.820880 48 H 3.550010 5.132243 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898283971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000040 0.000001 0.000004 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 761. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 -0.000000195 -0.000000145 2 9 0.000000164 0.000000566 0.000000279 3 9 0.000000221 0.000000987 0.000000269 4 8 0.000000077 0.000000246 -0.000000274 5 7 0.000000062 -0.000000009 0.000000489 6 7 0.000000040 -0.000000101 0.000000744 7 7 -0.000000028 0.000000091 0.000000852 8 7 0.000000022 -0.000000196 -0.000000203 9 7 -0.000000434 -0.000001253 -0.000000673 10 6 0.000000112 -0.000000183 0.000000552 11 6 0.000000200 0.000000317 0.000000760 12 6 0.000000187 0.000000123 0.000000249 13 6 0.000000164 0.000000293 0.000000176 14 6 0.000000097 0.000000072 -0.000000173 15 6 0.000000019 0.000000425 -0.000000276 16 6 -0.000000210 0.000000002 -0.000000213 17 6 -0.000000099 -0.000000365 -0.000000478 18 6 -0.000000153 -0.000000454 -0.000000136 19 6 -0.000000138 -0.000001283 -0.000000416 20 6 -0.000000190 -0.000000558 -0.000000455 21 6 -0.000000281 -0.000000799 -0.000000582 22 6 -0.000000386 -0.000000965 -0.000000463 23 6 -0.000000407 -0.000000886 -0.000000541 24 6 -0.000000304 -0.000000654 -0.000000713 25 6 -0.000000258 -0.000000517 -0.000000378 26 6 0.000000220 0.000000492 0.000000191 27 6 0.000000231 0.000000577 0.000000171 28 6 0.000000246 0.000000859 0.000000194 29 6 0.000000349 0.000001003 0.000000388 30 6 0.000000251 0.000000885 0.000000433 31 6 0.000000048 0.000000710 0.000000167 32 1 0.000000059 -0.000000219 0.000000788 33 1 0.000000197 0.000000348 0.000000817 34 1 -0.000000060 -0.000000104 0.000000168 35 1 0.000000079 0.000000347 -0.000000019 36 1 -0.000000182 -0.000000597 -0.000000410 37 1 -0.000000250 -0.000000880 -0.000000365 38 1 -0.000000336 -0.000001202 -0.000000459 39 1 -0.000000201 -0.000000687 -0.000000503 40 1 -0.000000126 -0.000000366 -0.000000410 41 1 0.000000124 0.000000523 0.000000136 42 1 0.000000353 0.000001181 0.000000441 43 1 0.000000301 0.000000985 0.000000463 44 1 0.000000082 0.000000137 0.000000439 45 1 -0.000000005 -0.000000084 0.000000315 46 1 0.000000059 0.000000371 -0.000000408 47 1 0.000000034 0.000000397 -0.000000495 48 1 0.000000121 0.000000620 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000051 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= -1.41D-11 DEPred=-1.20D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.99479822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 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3.14068 D30 0.91760 0.00000 0.00000 0.00001 0.00001 0.91760 D31 3.03481 -0.00000 0.00000 0.00001 0.00001 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14695 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01421 -0.00000 0.00000 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0.00000 3.14089 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.220376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963644 7.974920 6.691580 2 9 0 -2.003626 10.810990 2.800690 3 9 0 2.378692 9.373298 -0.043534 4 8 0 1.081967 8.428581 4.470356 5 7 0 1.113422 11.198610 5.093705 6 7 0 2.112959 10.926778 5.956965 7 7 0 2.706319 12.604631 4.562070 8 7 0 -0.487939 7.381307 6.489928 9 7 0 3.762721 4.214056 11.975190 10 6 0 3.041600 11.794645 5.598152 11 6 0 1.484707 12.195793 4.270880 12 6 0 -0.111030 10.433423 5.112746 13 6 0 -0.055894 9.193761 4.179899 14 6 0 -1.351454 8.339799 4.376188 15 6 0 -1.360906 7.115038 3.454430 16 6 0 -1.473505 7.892406 5.806006 17 6 0 -2.183349 7.278038 8.048576 18 6 0 -0.863627 7.033488 7.768706 19 6 0 2.979419 4.695004 11.263835 20 6 0 0.123862 6.440386 8.680170 21 6 0 -0.114466 6.364961 10.059891 22 6 0 0.815831 5.791444 10.910035 23 6 0 2.015230 5.285481 10.389869 24 6 0 2.268804 5.362918 9.014385 25 6 0 1.328912 5.935772 8.172654 26 6 0 0.064172 9.648492 2.730735 27 6 0 1.180771 9.295845 1.972501 28 6 0 1.292594 9.728455 0.660368 29 6 0 0.325422 10.512484 0.051791 30 6 0 -0.793233 10.871537 0.796055 31 6 0 -0.902959 10.438554 2.106963 32 1 0 3.993766 11.848182 6.108799 33 1 0 0.841408 12.589010 3.495955 34 1 0 0.910507 7.991728 5.326741 35 1 0 -2.211841 8.971955 4.139192 36 1 0 -2.733400 7.070401 8.955197 37 1 0 -1.028013 6.773345 10.479555 38 1 0 0.624592 5.739884 11.976441 39 1 0 3.197502 4.971864 8.612779 40 1 0 1.520077 5.989939 7.106782 41 1 0 1.956579 8.684923 2.416848 42 1 0 0.447564 10.832070 -0.976949 43 1 0 -1.582522 11.482816 0.372543 44 1 0 -0.939805 11.085910 4.832639 45 1 0 -0.256296 10.108675 6.144617 46 1 0 -0.477082 6.499358 3.636584 47 1 0 -2.252742 6.509390 3.634586 48 1 0 -1.361427 7.422664 2.405871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637522 4.240818 4.790532 0.000000 5 N 5.437633 3.888979 5.596776 2.839474 0.000000 6 N 5.918194 5.188618 6.204023 3.084467 1.348401 7 N 7.623485 5.338838 5.635640 4.481777 2.190172 8 N 2.553851 5.260276 7.407546 2.764066 4.368706 9 N 9.343694 12.686282 13.152302 9.015054 10.156653 10 C 7.200613 5.852151 6.175029 4.054932 2.080286 11 C 6.592677 4.030832 5.232577 3.793926 1.345090 12 C 4.083425 3.011657 5.823213 2.419772 1.444008 13 C 4.031020 2.882933 4.878200 1.401640 2.494346 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713127 3.807955 5.596435 2.953833 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257998 17 C 1.713459 6.328851 9.522845 4.978925 5.913615 18 C 2.540977 6.344312 8.776015 4.075627 5.330346 19 C 8.184337 11.569825 12.251690 7.980682 9.156928 20 C 3.980198 7.628674 9.475719 4.753254 6.040087 21 C 4.696307 8.719638 10.832595 6.077242 7.038101 22 C 6.070202 9.945182 11.629827 6.963819 7.947055 23 C 6.760148 10.211664 11.211524 6.766882 7.989224 24 C 6.292574 9.302964 9.906620 5.608482 7.124741 25 C 4.977725 7.983204 8.967964 4.470133 6.101133 26 C 5.258974 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645976 3.656087 28 C 7.587224 4.076509 1.342097 4.031134 4.674178 29 C 7.832241 3.615248 2.350053 4.943554 5.149040 30 C 6.917969 2.342494 3.607040 4.794257 4.712973 31 C 5.597734 1.353304 4.065544 3.683144 3.682948 32 H 7.984193 6.927342 6.825300 4.780872 3.122297 33 H 6.780875 3.426218 5.023150 4.279778 2.135418 34 H 4.107568 4.777168 5.736214 0.976541 3.221734 35 H 2.841474 2.284073 6.223284 3.354712 4.114178 36 H 2.448495 7.238959 10.602546 6.042804 6.837490 37 H 4.420317 8.730370 11.362253 6.580448 7.292194 38 H 6.767613 10.808240 12.679053 7.986213 8.798221 39 H 7.118221 9.743074 9.745503 5.795175 7.449807 40 H 4.921005 7.362162 7.956843 3.617963 5.598937 41 H 6.556373 4.511176 2.589502 2.246676 3.767638 42 H 8.866002 4.503258 2.593942 5.987684 6.118052 43 H 7.358197 2.554325 4.507150 5.763673 5.444104 44 H 4.150885 2.310003 6.141867 3.358602 2.072824 45 H 3.490245 3.837741 6.765882 2.723382 2.041691 46 H 4.206338 4.649648 5.473413 2.616814 5.170675 47 H 3.463867 4.388759 6.571204 3.937269 5.953896 48 H 4.608621 3.471174 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418959 0.000000 9 N 9.165227 11.245981 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932370 0.000000 11 C 2.201814 1.320710 5.656393 11.324922 2.084822 12 C 2.429452 3.599285 3.369585 10.038905 3.468086 13 C 3.296246 4.405668 2.967809 10.007290 4.286082 14 C 4.603638 5.889726 2.476341 10.045963 5.720846 15 C 5.732345 6.921331 3.169735 10.357152 6.773206 16 C 4.700312 6.420543 1.303961 8.888597 5.971335 17 C 6.012188 8.027277 2.305312 7.756419 7.328329 18 C 5.224957 7.352868 1.377458 6.859067 6.529220 19 C 8.230955 10.370653 6.482976 1.162281 9.083432 20 C 5.612492 7.850208 2.461055 5.390268 6.832285 21 C 6.527296 8.781592 3.730559 4.829839 7.703852 22 C 7.251696 9.502112 4.874918 3.508114 8.319169 23 C 7.175264 9.381408 5.086048 2.591316 8.147589 24 C 6.350483 8.512164 4.248106 3.509707 7.323590 25 C 5.516715 7.707610 2.867418 4.831874 6.624783 26 C 4.029901 4.367321 4.424532 11.343382 4.657588 27 C 4.405097 4.470037 5.182393 11.512812 4.780380 28 C 5.492078 5.049187 6.531705 12.827132 5.631151 29 C 6.183689 5.512564 7.205237 13.915914 6.307430 30 C 5.923175 5.425251 6.685440 13.785929 6.214355 31 C 4.914941 4.873020 5.359980 12.565622 5.439386 32 H 2.099874 2.149909 6.339078 9.630566 1.081780 33 H 3.230547 2.148194 6.152334 12.270752 3.145010 34 H 3.233820 5.008846 1.918664 8.161361 4.367768 35 H 5.082276 6.128903 3.320837 10.942388 6.139607 36 H 6.881005 8.917276 3.349076 7.712240 8.181617 37 H 6.897139 9.108555 4.071660 5.633650 8.099586 38 H 8.084132 10.316552 5.833851 3.489413 9.120561 39 H 6.609884 8.654978 4.888188 3.492786 7.460738 40 H 5.103524 7.185881 2.519630 5.646647 6.187536 41 H 4.193184 4.530805 4.925958 10.705732 4.579119 42 H 7.131737 6.238964 8.278719 14.917985 7.133549 43 H 6.719489 6.099571 7.445999 14.697888 6.984750 44 H 3.257116 3.959033 4.083488 10.970513 4.115810 45 H 2.513538 4.184655 2.758883 9.213827 3.743960 46 H 5.629790 6.947297 2.986558 9.629688 6.653491 47 H 6.630695 7.912300 3.468105 10.536604 7.734311 48 H 6.079510 6.931705 4.176628 11.319184 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880322 3.914572 2.559385 1.532895 0.000000 16 C 5.443048 2.965419 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663247 4.379507 4.265999 3.667915 4.343606 19 C 10.363273 8.961932 8.923794 8.915193 9.256446 20 C 7.376886 5.359667 5.278809 4.930374 5.474309 21 C 8.370699 6.405204 6.525323 6.142849 6.763752 22 C 9.248862 7.484357 7.591468 7.340462 7.878841 23 C 9.245318 7.672700 7.624168 7.538420 7.927540 24 C 8.354868 6.826157 6.591800 6.594009 6.867155 25 C 7.378074 5.627196 5.336129 5.232290 5.557646 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712766 3.581058 2.532266 3.619931 3.662261 28 C 4.377267 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121805 5.095517 30 C 4.360858 4.392171 3.848247 4.420256 4.636863 31 C 3.670338 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212135 6.624355 7.623703 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372494 2.655410 1.921994 2.478139 3.071393 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872067 4.948583 5.669583 37 H 8.617677 6.560462 6.818291 6.309475 7.041304 38 H 10.089313 8.347500 8.554437 8.272132 8.857648 39 H 8.600634 7.281843 6.932491 7.069985 7.209774 40 H 6.823211 5.136266 4.616795 4.606915 4.785977 41 H 3.998288 3.821011 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060034 43 H 5.011314 5.073070 4.697481 5.095206 5.350199 44 H 2.725009 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058080 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719705 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403747 3.772426 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941876 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288319 6.759533 27 C 4.869351 7.232395 6.549337 10.522916 7.366379 28 C 6.123722 8.524807 7.901936 11.858099 8.746117 29 C 6.573579 8.983549 8.547984 12.907235 9.543141 30 C 5.868356 8.212474 7.959487 12.726229 9.090404 31 C 4.526732 6.850622 6.606917 11.485187 7.761879 32 H 6.755065 7.925005 7.037815 8.875317 7.129682 33 H 5.723046 7.621151 7.213000 11.279468 8.074438 34 H 2.433737 4.182068 3.166855 7.099146 3.777693 35 H 2.118687 4.260686 4.329977 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938793 37 H 4.826264 2.738462 2.728260 4.581933 2.162282 38 H 6.863646 5.067404 4.646853 2.672975 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032560 2.684992 4.592127 2.151248 41 H 4.886712 7.129845 6.270820 9.758834 6.901159 42 H 7.638102 10.050520 9.624704 13.925181 10.613747 43 H 6.513482 8.772835 8.661210 13.620057 9.866840 44 H 3.380939 5.136978 5.004839 9.877463 6.125013 45 H 2.551099 3.918048 3.530339 8.123058 4.475477 46 H 2.764025 4.794097 4.184393 8.566100 5.079604 47 H 2.689797 4.480954 4.392638 9.427245 5.577717 48 H 3.434259 5.704086 5.399932 10.234579 6.522100 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033057 9.074291 9.028002 7.919015 6.708080 27 C 8.699057 9.606952 9.361166 8.138787 7.053647 28 C 10.081861 10.990133 10.720327 9.476312 8.415474 29 C 10.842394 11.850324 11.706958 10.517740 9.375591 30 C 10.324176 11.431930 11.451321 10.356732 9.125760 31 C 8.970225 10.101680 10.182167 9.139728 7.877112 32 H 7.909134 8.356746 8.081535 7.312767 6.805699 33 H 9.096029 10.058635 10.111650 9.203637 8.147070 34 H 5.108782 6.001949 5.846320 4.728037 3.535710 35 H 6.800740 8.070115 8.398165 7.541142 6.166373 36 H 2.928619 4.249019 5.271974 5.285929 4.289771 37 H 1.085110 2.132886 3.388674 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251518 9.044763 8.667682 7.393287 6.409454 42 H 11.919848 12.916807 12.744677 11.534959 10.414689 43 H 11.054064 12.214031 12.316558 11.267977 10.004393 44 H 7.091735 8.249143 8.559207 7.780412 6.544211 45 H 5.418937 6.518983 6.815071 6.093759 4.902952 46 H 6.434938 7.421311 7.300136 6.144276 4.914792 47 H 6.773303 7.928666 8.083773 7.120464 5.809591 48 H 7.826728 8.928726 8.928247 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615722 6.440107 7.206121 7.217649 33 H 3.136289 3.644313 4.053011 4.054685 3.593220 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038473 4.995555 5.051513 4.098466 36 H 7.294991 8.308513 9.595731 10.023721 9.207849 37 H 8.336879 9.143944 10.513530 11.160252 10.517627 38 H 10.053575 10.631699 12.017006 12.847743 12.383260 39 H 8.141686 8.176632 9.460162 10.594236 10.575126 40 H 5.886803 6.115961 7.455501 8.464839 8.307025 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978567 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652121 4.734626 5.440583 5.223457 47 H 4.004872 4.723968 5.637176 5.958869 5.405160 48 H 2.663114 3.187379 3.925211 4.234872 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479171 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948894 0.000000 35 H 2.827373 7.117695 4.776941 3.481404 0.000000 36 H 7.848138 8.728341 8.546205 5.224232 5.204021 37 H 9.140552 8.371125 9.278328 5.638600 6.814363 38 H 11.037097 9.115473 10.903036 7.026455 8.939469 39 H 9.435259 7.361229 9.473858 5.014776 8.079276 40 H 7.117546 6.436933 7.552907 2.747231 5.623719 41 H 3.368710 5.271322 4.201187 3.168952 4.519356 42 H 3.389584 7.988483 4.821703 6.929528 6.058660 43 H 2.135534 8.008316 4.105461 6.553394 4.570351 44 H 2.801738 5.152646 2.686774 3.638922 2.562762 45 H 4.102395 4.592406 3.791099 2.551826 3.022915 46 H 4.247161 7.396638 6.232340 2.647491 3.061983 47 H 4.426497 8.581567 6.823106 3.881606 2.514066 48 H 3.065148 7.872419 5.721180 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306568 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300532 4.958343 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807335 10.091247 7.329137 5.426688 42 H 11.086758 12.243450 13.919483 11.570093 9.483840 43 H 9.718842 11.164152 13.134043 11.538744 9.227556 44 H 6.028000 7.105889 9.058766 8.293873 6.098496 45 H 4.823537 5.523736 7.339787 6.663885 4.587509 46 H 5.805576 6.870579 8.446521 6.371682 4.036140 47 H 5.371654 6.958681 8.857638 7.539997 5.153652 48 H 6.700752 8.106612 9.918258 8.081830 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491011 6.396253 6.058945 4.762470 4.400699 47 H 4.892261 6.873389 5.985406 4.909549 4.820883 48 H 3.550012 5.132248 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901339520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000034 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000083 -0.000000402 2 9 0.000000225 0.000000518 0.000000349 3 9 0.000000329 0.000000937 0.000000216 4 8 0.000000003 0.000000114 0.000000339 5 7 0.000000213 0.000000137 0.000000597 6 7 -0.000000014 -0.000000187 0.000000253 7 7 0.000000303 0.000000142 0.000000848 8 7 -0.000000188 -0.000000140 -0.000000268 9 7 -0.000000376 -0.000001312 -0.000000626 10 6 0.000000038 0.000000008 0.000000943 11 6 0.000000056 0.000000041 0.000000660 12 6 -0.000000138 0.000000074 0.000000409 13 6 -0.000000012 0.000000141 0.000000003 14 6 -0.000000026 0.000000413 -0.000000066 15 6 0.000000105 0.000000400 -0.000000394 16 6 0.000000134 -0.000000016 -0.000000177 17 6 -0.000000196 -0.000000473 -0.000000171 18 6 -0.000000078 -0.000000329 -0.000000597 19 6 -0.000000482 -0.000001037 -0.000000673 20 6 -0.000000191 -0.000000632 -0.000000316 21 6 -0.000000220 -0.000000872 -0.000000259 22 6 -0.000000291 -0.000001053 -0.000000474 23 6 -0.000000258 -0.000000977 -0.000000580 24 6 -0.000000140 -0.000000751 -0.000000325 25 6 -0.000000141 -0.000000528 -0.000000477 26 6 0.000000059 0.000000538 0.000000194 27 6 0.000000092 0.000000685 0.000000210 28 6 0.000000278 0.000000838 0.000000374 29 6 0.000000222 0.000001004 0.000000320 30 6 0.000000250 0.000000906 0.000000348 31 6 0.000000345 0.000000564 0.000000486 32 1 0.000000062 -0.000000197 0.000000777 33 1 0.000000189 0.000000336 0.000000748 34 1 0.000000045 0.000000125 -0.000000332 35 1 0.000000057 0.000000251 -0.000000035 36 1 -0.000000220 -0.000000553 -0.000000392 37 1 -0.000000285 -0.000000914 -0.000000399 38 1 -0.000000370 -0.000001222 -0.000000536 39 1 -0.000000250 -0.000000626 -0.000000542 40 1 -0.000000141 -0.000000305 -0.000000414 41 1 0.000000157 0.000000524 0.000000059 42 1 0.000000338 0.000001196 0.000000406 43 1 0.000000303 0.000000990 0.000000453 44 1 0.000000095 0.000000158 0.000000421 45 1 0.000000039 -0.000000159 0.000000197 46 1 -0.000000006 0.000000331 -0.000000419 47 1 0.000000028 0.000000411 -0.000000478 48 1 0.000000105 0.000000585 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000056 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.23D-11 DEPred=-1.22D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.66888376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00001 0.00001 1.26393 D6 -0.84227 -0.00000 0.00000 0.00001 0.00001 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56697 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52880 D18 -0.61695 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65787 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 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0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.339228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974934 6.691586 2 9 0 -2.003625 10.810992 2.800690 3 9 0 2.378681 9.373284 -0.043543 4 8 0 1.081968 8.428590 4.470358 5 7 0 1.113427 11.198615 5.093699 6 7 0 2.112953 10.926793 5.956974 7 7 0 2.706333 12.604625 4.562062 8 7 0 -0.487935 7.381315 6.489933 9 7 0 3.762715 4.214038 11.975189 10 6 0 3.041599 11.794654 5.598161 11 6 0 1.484725 12.195785 4.270863 12 6 0 -0.111029 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454438 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183345 7.278049 8.048581 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694991 11.263835 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114480 6.364926 10.059890 22 6 0 0.815815 5.791404 10.910032 23 6 0 2.015229 5.285472 10.389870 24 6 0 2.268819 5.362945 9.014391 25 6 0 1.328928 5.935803 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292586 9.728445 0.660362 29 6 0 0.325413 10.512473 0.051784 30 6 0 -0.793239 10.871530 0.796050 31 6 0 -0.902961 10.438553 2.106961 32 1 0 3.993759 11.848196 6.108820 33 1 0 0.841436 12.588991 3.495924 34 1 0 0.910509 7.991737 5.326742 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733397 7.070415 8.955203 37 1 0 -1.028040 6.773283 10.479553 38 1 0 0.624563 5.739815 11.976435 39 1 0 3.197529 4.971916 8.612787 40 1 0 1.520105 5.989998 7.106793 41 1 0 1.956575 8.684919 2.416843 42 1 0 0.447551 10.832054 -0.976958 43 1 0 -1.582529 11.482809 0.372539 44 1 0 -0.939801 11.085921 4.832630 45 1 0 -0.256295 10.108688 6.144612 46 1 0 -0.477086 6.499358 3.636593 47 1 0 -2.252745 6.509397 3.634596 48 1 0 -1.361429 7.422664 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790533 0.000000 5 N 5.437630 3.888978 5.596781 2.839469 0.000000 6 N 5.918184 5.188618 6.204048 3.084473 1.348401 7 N 7.623483 5.338844 5.635648 4.481768 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152311 9.015062 10.156670 10 C 7.200605 5.852155 6.175056 4.054933 2.080287 11 C 6.592679 4.030836 5.232569 3.793912 1.345090 12 C 4.083423 3.011651 5.823214 2.419771 1.444008 13 C 4.031018 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328851 9.522845 4.978926 5.913618 18 C 2.540977 6.344314 8.776016 4.075629 5.330351 19 C 8.184338 11.569831 12.251698 7.980689 9.156944 20 C 3.980199 7.628678 9.475723 4.753258 6.040097 21 C 4.696307 8.719653 10.832609 6.077258 7.038136 22 C 6.070203 9.945197 11.629842 6.963834 7.947090 23 C 6.760150 10.211670 11.211530 6.766889 7.989239 24 C 6.292576 9.302960 9.906616 5.608478 7.124731 25 C 4.977727 7.983198 8.967958 4.470126 6.101118 26 C 5.258971 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645978 3.656090 28 C 7.587220 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943555 5.149045 30 C 6.917966 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065543 3.683143 3.682950 32 H 7.984182 6.927347 6.825338 4.780878 3.122297 33 H 6.780883 3.426223 5.023119 4.279757 2.135418 34 H 4.107566 4.777166 5.736215 0.976541 3.221731 35 H 2.841471 2.284073 6.223283 3.354712 4.114179 36 H 2.448494 7.238958 10.602545 6.042804 6.837492 37 H 4.420317 8.730395 11.362275 6.580471 7.292247 38 H 6.767612 10.808261 12.679073 7.986233 8.798269 39 H 7.118224 9.743063 9.745491 5.795163 7.449781 40 H 4.921008 7.362145 7.956826 3.617939 5.598895 41 H 6.556372 4.511176 2.589501 2.246679 3.767642 42 H 8.865998 4.503258 2.593942 5.987685 6.118058 43 H 7.358193 2.554325 4.507151 5.763673 5.444107 44 H 4.150888 2.309997 6.141866 3.358601 2.072825 45 H 3.490242 3.837734 6.765884 2.723381 2.041690 46 H 4.206334 4.649649 5.473414 2.616820 5.170677 47 H 3.463864 4.388756 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165244 11.245992 7.628087 0.000000 10 C 1.320725 1.357187 5.721052 9.932383 0.000000 11 C 2.201813 1.320710 5.656393 11.324935 2.084822 12 C 2.429451 3.599286 3.369591 10.038923 3.468087 13 C 3.296251 4.405667 2.967811 10.007299 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357149 6.773211 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012182 8.027278 2.305312 7.756420 7.328323 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230971 10.370663 6.482978 1.162281 9.083443 20 C 5.612498 7.850212 2.461056 5.390269 6.832288 21 C 6.527328 8.781625 3.730564 4.829838 7.703883 22 C 7.251728 9.502145 4.874921 3.508114 8.319200 23 C 7.175278 9.381416 5.086049 2.591316 8.147598 24 C 6.350471 8.512143 4.248105 3.509707 7.323571 25 C 5.516696 7.707584 2.867415 4.831875 6.624758 26 C 4.029913 4.367324 4.424534 11.343390 4.657600 27 C 4.405116 4.470041 5.182394 11.512821 4.780399 28 C 5.492098 5.049195 6.531706 12.827141 5.631175 29 C 6.183707 5.512576 7.205238 13.915923 6.307453 30 C 5.923187 5.425263 6.685441 13.785937 6.214371 31 C 4.914948 4.873028 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630578 1.081780 33 H 3.230546 2.148194 6.152334 12.270764 3.145011 34 H 3.233823 5.008838 1.918665 8.161369 4.367767 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880997 8.917277 3.349076 7.712242 8.181610 37 H 6.897188 9.108611 4.071668 5.633649 8.099637 38 H 8.084179 10.316603 5.833856 3.489412 9.120609 39 H 6.609856 8.654934 4.888185 3.492787 7.460699 40 H 5.103478 7.185825 2.519624 5.646647 6.187482 41 H 4.193206 4.530805 4.925960 10.705741 4.579139 42 H 7.131757 6.238979 8.278719 14.917994 7.133574 43 H 6.719499 6.099584 7.445999 14.697897 6.984765 44 H 3.257112 3.959036 4.083497 10.970533 4.115810 45 H 2.513532 4.184655 2.758889 9.213847 3.743955 46 H 5.629799 6.947297 2.986555 9.629682 6.653499 47 H 6.630697 7.912298 3.468104 10.536599 7.734314 48 H 6.079517 6.931706 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204861 4.782270 4.812768 3.912265 4.670025 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363284 8.961949 8.923803 8.915196 9.256443 20 C 7.376894 5.359680 5.278816 4.930376 5.474305 21 C 8.370735 6.405236 6.525341 6.142855 6.763745 22 C 9.248897 7.484388 7.591485 7.340467 7.878834 23 C 9.245328 7.672716 7.624176 7.538422 7.927537 24 C 8.354852 6.826155 6.591798 6.594008 6.867156 25 C 7.378053 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688089 5.080355 4.350369 5.121803 5.095515 30 C 4.360860 4.392169 3.848246 4.420255 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857922 3.577788 4.862018 5.900523 34 H 4.372484 2.655412 1.921994 2.478137 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872068 4.948581 5.669580 37 H 8.617734 6.560509 6.818318 6.309485 7.041295 38 H 10.089363 8.347541 8.554460 8.272138 8.857639 39 H 8.600597 7.281830 6.932481 7.069982 7.209778 40 H 6.823161 5.136239 4.616776 4.606909 4.785985 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520428 6.128240 5.434207 6.172838 6.060031 43 H 5.011319 5.073067 4.697480 5.095205 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232395 6.549339 10.522924 7.366383 28 C 6.123720 8.524807 7.901938 11.858107 8.746120 29 C 6.573577 8.983548 8.547985 12.907243 9.543145 30 C 5.868354 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850622 6.606918 11.485195 7.761883 32 H 6.755059 7.924995 7.037809 8.875326 7.129681 33 H 5.723046 7.621162 7.213008 11.279479 8.074447 34 H 2.433735 4.182068 3.166858 7.099154 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270822 9.758842 6.901165 42 H 7.638100 10.050519 9.624705 13.925189 10.613751 43 H 6.513481 8.772834 8.661211 13.620064 9.866843 44 H 3.380943 5.136987 5.004851 9.877482 6.125028 45 H 2.551097 3.918053 3.530348 8.123077 4.475492 46 H 2.764024 4.794092 4.184388 8.566094 5.079598 47 H 2.689797 4.480949 4.392634 9.427240 5.577713 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028009 7.919011 6.708074 27 C 8.699072 9.606967 9.361173 8.138784 7.053641 28 C 10.081876 10.990148 10.720333 9.476308 8.415468 29 C 10.842409 11.850339 11.706965 10.517736 9.375585 30 C 10.324191 11.431945 11.451328 10.356729 9.125754 31 C 8.970240 10.101695 10.182173 9.139724 7.877106 32 H 7.909162 8.356775 8.081542 7.312745 6.805671 33 H 9.096066 10.058671 10.111661 9.203621 8.147051 34 H 5.108797 6.001963 5.846327 4.728034 3.535703 35 H 6.800747 8.070121 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251534 9.044779 8.667689 7.393284 6.409448 42 H 11.919862 12.916822 12.744683 11.534956 10.414683 43 H 11.054079 12.214046 12.316565 11.267973 10.004387 44 H 7.091770 8.249177 8.559225 7.780412 6.544208 45 H 5.418973 6.519017 6.815090 6.093759 4.902946 46 H 6.434927 7.421301 7.300130 6.144276 4.914793 47 H 6.773289 7.928653 8.083769 7.120469 5.809598 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440138 7.206151 7.217670 33 H 3.136271 3.644286 4.052984 4.054665 3.593209 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098466 36 H 7.294990 8.308513 9.595731 10.023719 9.207848 37 H 8.336904 9.143967 10.513553 11.160275 10.517651 38 H 10.053596 10.631720 12.017027 12.847765 12.383282 39 H 8.141674 8.176620 9.460150 10.594225 10.575115 40 H 5.886784 6.115942 7.455483 8.464822 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044925 45 H 3.459632 4.486916 5.711446 6.133839 5.429305 46 H 3.321232 3.652123 4.734627 5.440584 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999035 4.948880 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728328 8.546218 5.224233 5.204019 37 H 9.140576 8.371172 9.278388 5.638622 6.814373 38 H 11.037118 9.115520 10.903088 7.026474 8.939477 39 H 9.435248 7.361186 9.473822 5.014766 8.079272 40 H 7.117528 6.436878 7.552859 2.747207 5.623712 41 H 3.368710 5.271350 4.201158 3.168954 4.519356 42 H 3.389585 7.988516 4.821685 6.929528 6.058658 43 H 2.135534 8.008335 4.105457 6.553392 4.570350 44 H 2.801734 5.152644 2.686785 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022912 46 H 4.247164 7.396650 6.232329 2.647492 3.061983 47 H 4.426495 8.581572 6.823098 3.881606 2.514063 48 H 3.065148 7.872430 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807359 10.091268 7.329126 5.426669 42 H 11.086756 12.243473 13.919505 11.570082 9.483823 43 H 9.718839 11.164176 13.134064 11.538734 9.227540 44 H 6.028008 7.105939 9.058810 8.293862 6.098474 45 H 4.823541 5.523787 7.339831 6.663873 4.587482 46 H 5.805570 6.870566 8.446508 6.371686 4.036150 47 H 5.371649 6.958661 8.857620 7.540008 5.153671 48 H 6.700749 8.106607 9.918251 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523608 0.000000 45 H 4.562913 7.192734 6.079797 1.772981 0.000000 46 H 3.491014 6.396253 6.058947 4.762475 4.400700 47 H 4.892260 6.873383 5.985402 4.909550 4.820880 48 H 3.550008 5.132243 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897897926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000035 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000217 -0.000000050 2 9 0.000000103 0.000000583 0.000000296 3 9 0.000000184 0.000001002 0.000000298 4 8 0.000000109 0.000000251 -0.000000359 5 7 -0.000000091 -0.000000078 0.000000454 6 7 0.000000094 -0.000000085 0.000000833 7 7 -0.000000038 0.000000029 0.000000912 8 7 0.000000145 -0.000000256 -0.000000214 9 7 -0.000000368 -0.000001293 -0.000000611 10 6 0.000000129 -0.000000131 0.000000447 11 6 0.000000308 0.000000388 0.000000793 12 6 0.000000258 0.000000079 0.000000233 13 6 0.000000174 0.000000345 0.000000225 14 6 0.000000138 0.000000052 -0.000000195 15 6 -0.000000001 0.000000424 -0.000000266 16 6 -0.000000333 0.000000003 -0.000000242 17 6 -0.000000103 -0.000000348 -0.000000533 18 6 -0.000000285 -0.000000446 -0.000000020 19 6 -0.000000480 -0.000001074 -0.000000736 20 6 -0.000000189 -0.000000547 -0.000000468 21 6 -0.000000282 -0.000000815 -0.000000534 22 6 -0.000000193 -0.000001042 -0.000000539 23 6 -0.000000266 -0.000000974 -0.000000391 24 6 -0.000000339 -0.000000679 -0.000000504 25 6 -0.000000189 -0.000000542 -0.000000375 26 6 0.000000229 0.000000473 0.000000229 27 6 0.000000295 0.000000553 0.000000114 28 6 0.000000201 0.000000908 0.000000124 29 6 0.000000365 0.000000982 0.000000444 30 6 0.000000312 0.000000862 0.000000390 31 6 0.000000023 0.000000763 0.000000070 32 1 0.000000026 -0.000000231 0.000000773 33 1 0.000000172 0.000000361 0.000000795 34 1 -0.000000078 -0.000000135 0.000000239 35 1 0.000000075 0.000000367 -0.000000024 36 1 -0.000000145 -0.000000579 -0.000000450 37 1 -0.000000254 -0.000000866 -0.000000373 38 1 -0.000000359 -0.000001184 -0.000000500 39 1 -0.000000238 -0.000000666 -0.000000521 40 1 -0.000000133 -0.000000361 -0.000000436 41 1 0.000000130 0.000000513 0.000000160 42 1 0.000000350 0.000001171 0.000000472 43 1 0.000000302 0.000000976 0.000000472 44 1 0.000000073 0.000000147 0.000000417 45 1 -0.000000023 -0.000000087 0.000000352 46 1 0.000000080 0.000000376 -0.000000399 47 1 0.000000037 0.000000396 -0.000000494 48 1 0.000000119 0.000000633 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000067 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= 2.27D-12 DEPred=-1.34D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.34829280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.644168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974926 6.691583 2 9 0 -2.003627 10.810986 2.800687 3 9 0 2.378696 9.373301 -0.043532 4 8 0 1.081967 8.428582 4.470357 5 7 0 1.113420 11.198612 5.093706 6 7 0 2.112957 10.926780 5.956965 7 7 0 2.706315 12.604635 4.562070 8 7 0 -0.487939 7.381305 6.489928 9 7 0 3.762720 4.214050 11.975186 10 6 0 3.041597 11.794648 5.598151 11 6 0 1.484704 12.195796 4.270881 12 6 0 -0.111032 10.433423 5.112746 13 6 0 -0.055894 9.193761 4.179900 14 6 0 -1.351454 8.339797 4.376188 15 6 0 -1.360904 7.115036 3.454431 16 6 0 -1.473505 7.892406 5.806006 17 6 0 -2.183348 7.278045 8.048579 18 6 0 -0.863627 7.033490 7.768707 19 6 0 2.979419 4.694999 11.263832 20 6 0 0.123862 6.440386 8.680170 21 6 0 -0.114463 6.364964 10.059891 22 6 0 0.815834 5.791446 10.910035 23 6 0 2.015229 5.285478 10.389867 24 6 0 2.268801 5.362911 9.014382 25 6 0 1.328910 5.935767 8.172652 26 6 0 0.064172 9.648492 2.730735 27 6 0 1.180772 9.295846 1.972502 28 6 0 1.292597 9.728456 0.660370 29 6 0 0.325425 10.512484 0.051791 30 6 0 -0.793232 10.871535 0.796054 31 6 0 -0.902959 10.438552 2.106962 32 1 0 3.993763 11.848185 6.108798 33 1 0 0.841403 12.589013 3.495956 34 1 0 0.910507 7.991729 5.326741 35 1 0 -2.211840 8.971953 4.139191 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028008 6.773352 10.479557 38 1 0 0.624597 5.739889 11.976441 39 1 0 3.197497 4.971854 8.612776 40 1 0 1.520072 5.989932 7.106780 41 1 0 1.956581 8.684926 2.416851 42 1 0 0.447567 10.832069 -0.976949 43 1 0 -1.582522 11.482813 0.372541 44 1 0 -0.939807 11.085909 4.832638 45 1 0 -0.256298 10.108676 6.144617 46 1 0 -0.477079 6.499357 3.636586 47 1 0 -2.252739 6.509387 3.634586 48 1 0 -1.361424 7.422662 2.405871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437627 3.888980 5.596775 2.839474 0.000000 6 N 5.918189 5.188619 6.204021 3.084467 1.348401 7 N 7.623479 5.338838 5.635638 4.481778 2.190172 8 N 2.553851 5.260277 7.407546 2.764066 4.368708 9 N 9.343693 12.686282 13.152299 9.015053 10.156656 10 C 7.200608 5.852151 6.175026 4.054931 2.080286 11 C 6.592671 4.030833 5.232576 3.793927 1.345091 12 C 4.083420 3.011658 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713130 3.807955 5.596436 2.953832 5.048275 16 C 1.735386 4.222686 7.158882 2.932896 4.257998 17 C 1.713459 6.328850 9.522845 4.978924 5.913611 18 C 2.540977 6.344312 8.776015 4.075626 5.330346 19 C 8.184336 11.569825 12.251687 7.980681 9.156931 20 C 3.980198 7.628675 9.475718 4.753253 6.040088 21 C 4.696307 8.719638 10.832594 6.077241 7.038099 22 C 6.070203 9.945182 11.629825 6.963818 7.947055 23 C 6.760148 10.211665 11.211522 6.766881 7.989227 24 C 6.292574 9.302966 9.906619 5.608483 7.124746 25 C 4.977724 7.983206 8.967964 4.470134 6.101138 26 C 5.258973 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645976 3.656086 28 C 7.587224 4.076509 1.342097 4.031134 4.674177 29 C 7.832241 3.615248 2.350053 4.943554 5.149040 30 C 6.917968 2.342494 3.607040 4.794257 4.712973 31 C 5.597733 1.353304 4.065544 3.683144 3.682949 32 H 7.984188 6.927342 6.825296 4.780872 3.122297 33 H 6.780870 3.426218 5.023151 4.279779 2.135419 34 H 4.107567 4.777169 5.736214 0.976542 3.221735 35 H 2.841474 2.284073 6.223285 3.354712 4.114178 36 H 2.448495 7.238958 10.602546 6.042802 6.837484 37 H 4.420317 8.730370 11.362251 6.580445 7.292189 38 H 6.767613 10.808240 12.679050 7.986211 8.798219 39 H 7.118221 9.743076 9.745503 5.795176 7.449815 40 H 4.921004 7.362164 7.956844 3.617966 5.598944 41 H 6.556373 4.511176 2.589502 2.246675 3.767637 42 H 8.866002 4.503258 2.593942 5.987684 6.118052 43 H 7.358196 2.554325 4.507150 5.763673 5.444104 44 H 4.150880 2.310004 6.141866 3.358602 2.072824 45 H 3.490239 3.837742 6.765882 2.723383 2.041691 46 H 4.206341 4.649647 5.473414 2.616813 5.170675 47 H 3.463873 4.388758 6.571206 3.937269 5.953896 48 H 4.608625 3.471174 4.877814 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418961 0.000000 9 N 9.165230 11.245986 7.628084 0.000000 10 C 1.320725 1.357187 5.721056 9.932375 0.000000 11 C 2.201814 1.320710 5.656395 11.324926 2.084822 12 C 2.429452 3.599285 3.369586 10.038907 3.468086 13 C 3.296245 4.405668 2.967809 10.007289 4.286082 14 C 4.603637 5.889726 2.476340 10.045961 5.720846 15 C 5.732345 6.921331 3.169733 10.357148 6.773205 16 C 4.700311 6.420543 1.303961 8.888596 5.971335 17 C 6.012184 8.027273 2.305312 7.756419 7.328325 18 C 5.224957 7.352868 1.377458 6.859067 6.529220 19 C 8.230959 10.370657 6.482976 1.162281 9.083437 20 C 5.612493 7.850209 2.461055 5.390268 6.832287 21 C 6.527294 8.781590 3.730559 4.829838 7.703850 22 C 7.251695 9.502111 4.874917 3.508114 8.319168 23 C 7.175268 9.381412 5.086047 2.591316 8.147593 24 C 6.350490 8.512172 4.248106 3.509706 7.323598 25 C 5.516721 7.707617 2.867418 4.831874 6.624790 26 C 4.029901 4.367320 4.424533 11.343381 4.657587 27 C 4.405095 4.470036 5.182393 11.512810 4.780377 28 C 5.492076 5.049185 6.531705 12.827130 5.631149 29 C 6.183688 5.512563 7.205237 13.915913 6.307428 30 C 5.923175 5.425250 6.685440 13.785928 6.214354 31 C 4.914940 4.873020 5.359980 12.565621 5.439386 32 H 2.099874 2.149909 6.339080 9.630572 1.081780 33 H 3.230547 2.148194 6.152336 12.270755 3.145010 34 H 3.233821 5.008847 1.918664 8.161360 4.367769 35 H 5.082276 6.128903 3.320837 10.942387 6.139607 36 H 6.881000 8.917270 3.349076 7.712240 8.181611 37 H 6.897134 9.108549 4.071660 5.633649 8.099581 38 H 8.084130 10.316550 5.833851 3.489413 9.120559 39 H 6.609894 8.654988 4.888188 3.492785 7.460750 40 H 5.103534 7.185890 2.519630 5.646646 6.187546 41 H 4.193181 4.530804 4.925958 10.705730 4.579116 42 H 7.131736 6.238963 8.278719 14.917983 7.133547 43 H 6.719489 6.099570 7.445999 14.697888 6.984749 44 H 3.257116 3.959032 4.083489 10.970516 4.115811 45 H 2.513539 4.184656 2.758885 9.213830 3.743960 46 H 5.629789 6.947297 2.986556 9.629683 6.653490 47 H 6.630694 7.912299 3.468103 10.536600 7.734311 48 H 6.079510 6.931705 4.176626 11.319180 6.977930 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787860 2.542524 1.564052 0.000000 15 C 5.880322 3.914572 2.559385 1.532894 0.000000 16 C 5.443048 2.965419 2.519398 1.503142 2.479292 17 C 7.204851 4.782261 4.812765 3.912265 4.670030 18 C 6.663246 4.379506 4.265999 3.667915 4.343606 19 C 10.363276 8.961934 8.923793 8.915192 9.256442 20 C 7.376887 5.359668 5.278809 4.930374 5.474307 21 C 8.370697 6.405202 6.525322 6.142849 6.763751 22 C 9.248862 7.484356 7.591467 7.340462 7.878839 23 C 9.245320 7.672701 7.624168 7.538419 7.927537 24 C 8.354874 6.826160 6.591801 6.594008 6.867151 25 C 7.378079 5.627199 5.336130 5.232290 5.557642 26 C 3.298290 2.514118 1.523572 2.534599 2.995492 27 C 3.712766 3.581057 2.532266 3.619931 3.662262 28 C 4.377267 4.721314 3.806759 4.767251 4.655942 29 C 4.688090 5.080355 4.350369 5.121806 5.095518 30 C 4.360858 4.392171 3.848247 4.420256 4.636863 31 C 3.670338 3.108361 2.562048 3.123348 3.615404 32 H 3.129561 4.454551 5.212134 6.624354 7.623701 33 H 1.081186 2.857920 3.577800 4.862022 5.900534 34 H 4.372496 2.655411 1.921994 2.478138 3.071391 35 H 4.906622 2.738083 2.167708 1.093643 2.154328 36 H 8.124334 5.740306 5.872065 4.948583 5.669586 37 H 8.617672 6.560459 6.818289 6.309475 7.041304 38 H 10.089310 8.347499 8.554436 8.272131 8.857647 39 H 8.600642 7.281848 6.932492 7.069984 7.209769 40 H 6.823219 5.136272 4.616798 4.606914 4.785973 41 H 3.998287 3.821010 2.723474 3.860208 3.814031 42 H 5.520427 6.128240 5.434207 6.172841 6.060035 43 H 5.011315 5.073071 4.697481 5.095206 5.350199 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217809 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719705 3.026446 2.501539 3.716229 1.402183 22 C 5.975468 4.403748 3.772426 2.451218 2.423271 23 C 6.322905 5.203845 4.267768 1.429035 2.798954 24 C 5.540477 4.941876 3.762266 2.451756 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288318 6.759533 27 C 4.869352 7.232395 6.549337 10.522915 7.366378 28 C 6.123722 8.524807 7.901936 11.858097 8.746116 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212473 7.959487 12.726228 9.090404 31 C 4.526732 6.850621 6.606917 11.485187 7.761879 32 H 6.755065 7.925001 7.037814 8.875322 7.129683 33 H 5.723045 7.621146 7.213000 11.279471 8.074439 34 H 2.433737 4.182066 3.166855 7.099145 3.777692 35 H 2.118687 4.260687 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826264 2.738463 2.728260 4.581932 2.162282 38 H 6.863646 5.067404 4.646853 2.672974 3.406881 39 H 6.182706 5.881354 4.632011 2.674380 3.407104 40 H 3.777953 4.032560 2.684992 4.592127 2.151248 41 H 4.886712 7.129844 6.270819 9.758831 6.901158 42 H 7.638103 10.050520 9.624704 13.925179 10.613747 43 H 6.513482 8.772834 8.661210 13.620057 9.866840 44 H 3.380938 5.136974 5.004839 9.877465 6.125013 45 H 2.551098 3.918043 3.530338 8.123061 4.475478 46 H 2.764025 4.794099 4.184393 8.566095 5.079602 47 H 2.689797 4.480957 4.392638 9.427241 5.577716 48 H 3.434260 5.704088 5.399932 10.234575 6.522099 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033056 9.074289 9.028002 7.919015 6.708081 27 C 8.699056 9.606950 9.361165 8.138787 7.053647 28 C 10.081860 10.990131 10.720325 9.476312 8.415474 29 C 10.842393 11.850323 11.706958 10.517740 9.375591 30 C 10.324175 11.431929 11.451321 10.356733 9.125760 31 C 8.970224 10.101679 10.182167 9.139729 7.877113 32 H 7.909132 8.356745 8.081540 7.312776 6.805706 33 H 9.096027 10.058634 10.111652 9.203643 8.147075 34 H 5.108780 6.001947 5.846319 4.728038 3.535711 35 H 6.800741 8.070115 8.398165 7.541142 6.166373 36 H 2.928620 4.249020 5.271974 5.285929 4.289771 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251516 9.044761 8.667680 7.393286 6.409454 42 H 11.919847 12.916806 12.744676 11.534959 10.414689 43 H 11.054064 12.214031 12.316558 11.267977 10.004394 44 H 7.091734 8.249143 8.559208 7.780415 6.544214 45 H 5.418936 6.518983 6.815073 6.093764 4.902956 46 H 6.434937 7.421309 7.300132 6.144271 4.914787 47 H 6.773302 7.928665 8.083770 7.120459 5.809586 48 H 7.826727 8.928724 8.928244 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629533 5.615719 6.440103 7.206119 7.217647 33 H 3.136290 3.644315 4.053013 4.054686 3.593221 34 H 3.193805 3.608973 4.993720 5.875511 5.632330 35 H 2.760740 4.038474 4.995555 5.051513 4.098466 36 H 7.294989 8.308512 9.595731 10.023720 9.207848 37 H 8.336877 9.143941 10.513528 11.160250 10.517626 38 H 10.053573 10.631696 12.017003 12.847741 12.383259 39 H 8.141687 8.176633 9.460162 10.594236 10.575127 40 H 5.886805 6.115963 7.455502 8.464840 8.307026 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652122 4.734627 5.440583 5.223458 47 H 4.004872 4.723969 5.637178 5.958870 5.405160 48 H 2.663115 3.187380 3.925212 4.234873 3.848257 31 32 33 34 35 31 C 0.000000 32 H 6.479170 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999034 4.948896 0.000000 35 H 2.827373 7.117695 4.776941 3.481404 0.000000 36 H 7.848137 8.728335 8.546199 5.224231 5.204021 37 H 9.140551 8.371120 9.278323 5.638598 6.814363 38 H 11.037096 9.115471 10.903033 7.026453 8.939469 39 H 9.435261 7.361241 9.473866 5.014777 8.079275 40 H 7.117547 6.436944 7.552914 2.747234 5.623718 41 H 3.368710 5.271318 4.201189 3.168952 4.519356 42 H 3.389584 7.988480 4.821705 6.929528 6.058660 43 H 2.135534 8.008315 4.105462 6.553394 4.570351 44 H 2.801738 5.152647 2.686773 3.638922 2.562762 45 H 4.102395 4.592407 3.791098 2.551827 3.022915 46 H 4.247161 7.396637 6.232341 2.647489 3.061983 47 H 4.426497 8.581566 6.823106 3.881604 2.514066 48 H 3.065148 7.872418 5.721181 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306569 0.000000 38 H 4.708961 2.457603 0.000000 39 H 6.300532 4.958342 4.303945 0.000000 40 H 4.761943 4.299079 4.957621 2.473512 0.000000 41 H 8.206862 8.807333 10.091244 7.329138 5.426690 42 H 11.086758 12.243448 13.919481 11.570093 9.483840 43 H 9.718841 11.164151 13.134042 11.538745 9.227557 44 H 6.027995 7.105886 9.058765 8.293877 6.098501 45 H 4.823532 5.523732 7.339785 6.663891 4.587516 46 H 5.805579 6.870579 8.446519 6.371676 4.036134 47 H 5.371659 6.958683 8.857637 7.539991 5.153646 48 H 6.700754 8.106613 9.918257 8.081825 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523614 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491012 6.396254 6.058946 4.762470 4.400699 47 H 4.892262 6.873390 5.985407 4.909549 4.820882 48 H 3.550013 5.132249 4.546223 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902023013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000034 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000000059 -0.000000491 2 9 0.000000268 0.000000504 0.000000344 3 9 0.000000353 0.000000926 0.000000197 4 8 0.000000005 0.000000111 0.000000384 5 7 0.000000313 0.000000229 0.000000553 6 7 -0.000000023 -0.000000223 0.000000225 7 7 0.000000281 0.000000159 0.000000816 8 7 -0.000000251 -0.000000110 -0.000000238 9 7 -0.000000393 -0.000001303 -0.000000642 10 6 0.000000040 -0.000000009 0.000001016 11 6 -0.000000000 0.000000007 0.000000644 12 6 -0.000000220 0.000000079 0.000000440 13 6 -0.000000050 0.000000098 -0.000000036 14 6 -0.000000043 0.000000456 -0.000000046 15 6 0.000000126 0.000000388 -0.000000408 16 6 0.000000195 -0.000000009 -0.000000147 17 6 -0.000000186 -0.000000503 -0.000000140 18 6 0.000000010 -0.000000326 -0.000000680 19 6 -0.000000350 -0.000001119 -0.000000537 20 6 -0.000000188 -0.000000638 -0.000000324 21 6 -0.000000241 -0.000000865 -0.000000255 22 6 -0.000000386 -0.000001009 -0.000000438 23 6 -0.000000265 -0.000000968 -0.000000634 24 6 -0.000000128 -0.000000743 -0.000000412 25 6 -0.000000160 -0.000000517 -0.000000496 26 6 0.000000038 0.000000559 0.000000177 27 6 0.000000067 0.000000700 0.000000234 28 6 0.000000307 0.000000805 0.000000432 29 6 0.000000207 0.000001020 0.000000286 30 6 0.000000227 0.000000921 0.000000356 31 6 0.000000357 0.000000534 0.000000564 32 1 0.000000084 -0.000000193 0.000000786 33 1 0.000000208 0.000000318 0.000000763 34 1 0.000000055 0.000000136 -0.000000363 35 1 0.000000052 0.000000237 -0.000000035 36 1 -0.000000245 -0.000000556 -0.000000363 37 1 -0.000000288 -0.000000917 -0.000000399 38 1 -0.000000373 -0.000001226 -0.000000513 39 1 -0.000000240 -0.000000629 -0.000000549 40 1 -0.000000146 -0.000000304 -0.000000397 41 1 0.000000151 0.000000526 0.000000037 42 1 0.000000337 0.000001200 0.000000387 43 1 0.000000300 0.000000993 0.000000450 44 1 0.000000091 0.000000153 0.000000421 45 1 0.000000064 -0.000000160 0.000000176 46 1 -0.000000022 0.000000330 -0.000000422 47 1 0.000000026 0.000000412 -0.000000476 48 1 0.000000101 0.000000585 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000467 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 0.000000069 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= 1.18D-11 DEPred=-1.64D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.89497461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-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 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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-0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000024 0.000004 NO Predicted change in Energy=-1.745885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974934 6.691586 2 9 0 -2.003625 10.810992 2.800691 3 9 0 2.378680 9.373283 -0.043544 4 8 0 1.081969 8.428590 4.470358 5 7 0 1.113427 11.198615 5.093698 6 7 0 2.112953 10.926793 5.956974 7 7 0 2.706333 12.604625 4.562062 8 7 0 -0.487935 7.381315 6.489933 9 7 0 3.762715 4.214038 11.975190 10 6 0 3.041599 11.794655 5.598161 11 6 0 1.484725 12.195784 4.270862 12 6 0 -0.111029 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454438 16 6 0 -1.473500 7.892416 5.806011 17 6 0 -2.183345 7.278048 8.048581 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694990 11.263835 20 6 0 0.123864 6.440386 8.680174 21 6 0 -0.114481 6.364925 10.059890 22 6 0 0.815815 5.791404 10.910032 23 6 0 2.015228 5.285472 10.389870 24 6 0 2.268819 5.362945 9.014391 25 6 0 1.328928 5.935803 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180766 9.295840 1.972496 28 6 0 1.292585 9.728445 0.660361 29 6 0 0.325412 10.512473 0.051784 30 6 0 -0.793239 10.871531 0.796050 31 6 0 -0.902961 10.438553 2.106962 32 1 0 3.993759 11.848198 6.108821 33 1 0 0.841437 12.588990 3.495922 34 1 0 0.910509 7.991737 5.326741 35 1 0 -2.211840 8.971960 4.139196 36 1 0 -2.733397 7.070415 8.955202 37 1 0 -1.028040 6.773282 10.479553 38 1 0 0.624562 5.739814 11.976435 39 1 0 3.197529 4.971916 8.612788 40 1 0 1.520106 5.989999 7.106793 41 1 0 1.956575 8.684919 2.416842 42 1 0 0.447550 10.832054 -0.976958 43 1 0 -1.582529 11.482810 0.372539 44 1 0 -0.939801 11.085921 4.832630 45 1 0 -0.256294 10.108687 6.144612 46 1 0 -0.477086 6.499358 3.636594 47 1 0 -2.252745 6.509397 3.634596 48 1 0 -1.361428 7.422664 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240815 4.790534 0.000000 5 N 5.437630 3.888978 5.596781 2.839469 0.000000 6 N 5.918184 5.188617 6.204049 3.084474 1.348401 7 N 7.623483 5.338844 5.635648 4.481768 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686288 13.152312 9.015062 10.156671 10 C 7.200605 5.852154 6.175058 4.054933 2.080287 11 C 6.592679 4.030836 5.232568 3.793912 1.345090 12 C 4.083423 3.011651 5.823215 2.419771 1.444009 13 C 4.031018 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875034 2.436860 3.842296 15 C 3.713124 3.807956 5.596432 2.953836 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328850 9.522845 4.978926 5.913618 18 C 2.540977 6.344313 8.776016 4.075629 5.330352 19 C 8.184338 11.569831 12.251699 7.980690 9.156945 20 C 3.980199 7.628678 9.475723 4.753259 6.040098 21 C 4.696307 8.719653 10.832610 6.077259 7.038137 22 C 6.070203 9.945196 11.629843 6.963835 7.947091 23 C 6.760150 10.211670 11.211531 6.766890 7.989239 24 C 6.292576 9.302960 9.906617 5.608479 7.124732 25 C 4.977727 7.983198 8.967958 4.470126 6.101118 26 C 5.258971 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622421 2.346361 2.645978 3.656090 28 C 7.587220 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943556 5.149045 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984182 6.927346 6.825340 4.780878 3.122297 33 H 6.780883 3.426222 5.023117 4.279756 2.135418 34 H 4.107566 4.777165 5.736215 0.976541 3.221731 35 H 2.841471 2.284073 6.223283 3.354712 4.114179 36 H 2.448494 7.238957 10.602545 6.042804 6.837492 37 H 4.420317 8.730395 11.362276 6.580471 7.292248 38 H 6.767612 10.808260 12.679074 7.986234 8.798270 39 H 7.118224 9.743063 9.745492 5.795163 7.449782 40 H 4.921008 7.362145 7.956826 3.617939 5.598895 41 H 6.556372 4.511176 2.589501 2.246679 3.767642 42 H 8.865997 4.503258 2.593943 5.987685 6.118058 43 H 7.358193 2.554326 4.507151 5.763673 5.444106 44 H 4.150888 2.309996 6.141866 3.358601 2.072825 45 H 3.490243 3.837734 6.765884 2.723381 2.041690 46 H 4.206334 4.649650 5.473414 2.616821 5.170677 47 H 3.463864 4.388757 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877806 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165245 11.245993 7.628087 0.000000 10 C 1.320725 1.357187 5.721052 9.932384 0.000000 11 C 2.201813 1.320710 5.656393 11.324936 2.084822 12 C 2.429451 3.599286 3.369591 10.038923 3.468087 13 C 3.296252 4.405667 2.967812 10.007299 4.286088 14 C 4.603638 5.889725 2.476342 10.045966 5.720847 15 C 5.732351 6.921330 3.169734 10.357149 6.773211 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012182 8.027278 2.305312 7.756420 7.328324 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230972 10.370664 6.482978 1.162281 9.083445 20 C 5.612498 7.850213 2.461056 5.390269 6.832289 21 C 6.527329 8.781626 3.730564 4.829838 7.703884 22 C 7.251729 9.502146 4.874921 3.508114 8.319202 23 C 7.175279 9.381417 5.086049 2.591316 8.147599 24 C 6.350472 8.512144 4.248105 3.509707 7.323572 25 C 5.516697 7.707585 2.867415 4.831875 6.624759 26 C 4.029913 4.367324 4.424534 11.343391 4.657601 27 C 4.405117 4.470041 5.182394 11.512822 4.780400 28 C 5.492099 5.049195 6.531706 12.827142 5.631176 29 C 6.183707 5.512576 7.205238 13.915924 6.307453 30 C 5.923187 5.425262 6.685441 13.785938 6.214371 31 C 4.914948 4.873027 5.359981 12.565630 5.439397 32 H 2.099875 2.149909 6.339075 9.630580 1.081780 33 H 3.230546 2.148194 6.152334 12.270765 3.145011 34 H 3.233824 5.008838 1.918665 8.161370 4.367768 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880998 8.917277 3.349076 7.712242 8.181610 37 H 6.897188 9.108612 4.071668 5.633648 8.099638 38 H 8.084180 10.316605 5.833856 3.489412 9.120610 39 H 6.609857 8.654935 4.888185 3.492787 7.460700 40 H 5.103479 7.185825 2.519624 5.646647 6.187483 41 H 4.193208 4.530806 4.925960 10.705743 4.579140 42 H 7.131757 6.238978 8.278720 14.917995 7.133574 43 H 6.719498 6.099583 7.445999 14.697897 6.984764 44 H 3.257112 3.959037 4.083496 10.970533 4.115810 45 H 2.513531 4.184655 2.758889 9.213847 3.743954 46 H 5.629800 6.947297 2.986555 9.629682 6.653500 47 H 6.630698 7.912298 3.468104 10.536600 7.734314 48 H 6.079518 6.931705 4.176626 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266003 3.667915 4.343603 19 C 10.363285 8.961950 8.923803 8.915196 9.256443 20 C 7.376895 5.359680 5.278816 4.930376 5.474305 21 C 8.370736 6.405237 6.525341 6.142855 6.763745 22 C 9.248898 7.484388 7.591486 7.340468 7.878834 23 C 9.245329 7.672716 7.624177 7.538423 7.927537 24 C 8.354853 6.826155 6.591798 6.594008 6.867156 25 C 7.378053 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392169 3.848246 4.420255 4.636862 31 C 3.670337 3.108357 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212142 6.624357 7.623711 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655412 1.921994 2.478137 3.071392 35 H 4.906625 2.738082 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872068 4.948581 5.669579 37 H 8.617735 6.560510 6.818318 6.309485 7.041295 38 H 10.089364 8.347542 8.554461 8.272139 8.857639 39 H 8.600598 7.281830 6.932481 7.069982 7.209778 40 H 6.823161 5.136239 4.616776 4.606910 4.785985 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073067 4.697480 5.095205 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217813 2.780724 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403746 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232395 6.549339 10.522925 7.366383 28 C 6.123720 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983548 8.547985 12.907244 9.543145 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850622 6.606918 11.485195 7.761883 32 H 6.755059 7.924995 7.037810 8.875328 7.129682 33 H 5.723045 7.621162 7.213008 11.279480 8.074448 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886711 7.129846 6.270823 9.758843 6.901165 42 H 7.638100 10.050518 9.624705 13.925190 10.613751 43 H 6.513480 8.772834 8.661211 13.620065 9.866844 44 H 3.380943 5.136987 5.004850 9.877482 6.125028 45 H 2.551097 3.918053 3.530348 8.123077 4.475492 46 H 2.764023 4.794091 4.184387 8.566093 5.079598 47 H 2.689797 4.480949 4.392634 9.427241 5.577713 48 H 3.434259 5.704083 5.399929 10.234575 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074307 9.028010 7.919012 6.708074 27 C 8.699073 9.606968 9.361174 8.138785 7.053642 28 C 10.081877 10.990148 10.720334 9.476309 8.415468 29 C 10.842410 11.850340 11.706966 10.517737 9.375586 30 C 10.324191 11.431945 11.451329 10.356729 9.125754 31 C 8.970241 10.101695 10.182173 9.139725 7.877106 32 H 7.909163 8.356777 8.081543 7.312746 6.805672 33 H 9.096067 10.058671 10.111661 9.203622 8.147051 34 H 5.108798 6.001964 5.846328 4.728035 3.535704 35 H 6.800747 8.070121 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251534 9.044780 8.667690 7.393285 6.409449 42 H 11.919863 12.916823 12.744684 11.534957 10.414684 43 H 11.054079 12.214046 12.316565 11.267974 10.004388 44 H 7.091770 8.249177 8.559225 7.780412 6.544208 45 H 5.418973 6.519017 6.815089 6.093759 4.902946 46 H 6.434927 7.421300 7.300130 6.144276 4.914793 47 H 6.773289 7.928653 8.083769 7.120470 5.809598 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615749 6.440140 7.206152 7.217670 33 H 3.136270 3.644285 4.052982 4.054663 3.593207 34 H 3.193805 3.608973 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294990 8.308513 9.595730 10.023719 9.207847 37 H 8.336904 9.143968 10.513554 11.160275 10.517651 38 H 10.053597 10.631721 12.017028 12.847765 12.383282 39 H 8.141675 8.176621 9.460151 10.594225 10.575115 40 H 5.886784 6.115942 7.455483 8.464823 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922816 4.978564 4.044925 45 H 3.459631 4.486916 5.711446 6.133839 5.429305 46 H 3.321233 3.652124 4.734628 5.440585 5.223460 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999036 4.948879 0.000000 35 H 2.827373 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728328 8.546218 5.224233 5.204019 37 H 9.140576 8.371173 9.278389 5.638623 6.814373 38 H 11.037118 9.115521 10.903089 7.026475 8.939477 39 H 9.435248 7.361187 9.473822 5.014766 8.079272 40 H 7.117528 6.436879 7.552859 2.747208 5.623712 41 H 3.368710 5.271352 4.201157 3.168954 4.519356 42 H 3.389585 7.988517 4.821683 6.929528 6.058658 43 H 2.135534 8.008334 4.105456 6.553392 4.570350 44 H 2.801734 5.152644 2.686785 3.638924 2.562764 45 H 4.102391 4.592399 3.791104 2.551827 3.022912 46 H 4.247164 7.396651 6.232328 2.647492 3.061983 47 H 4.426495 8.581573 6.823097 3.881607 2.514063 48 H 3.065148 7.872430 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807360 10.091269 7.329127 5.426670 42 H 11.086756 12.243473 13.919505 11.570083 9.483824 43 H 9.718839 11.164176 13.134064 11.538734 9.227540 44 H 6.028007 7.105939 9.058810 8.293862 6.098474 45 H 4.823542 5.523788 7.339831 6.663873 4.587482 46 H 5.805570 6.870565 8.446507 6.371686 4.036150 47 H 5.371649 6.958661 8.857620 7.540008 5.153671 48 H 6.700749 8.106607 9.918251 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523608 0.000000 45 H 4.562913 7.192733 6.079797 1.772981 0.000000 46 H 3.491014 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909550 4.820880 48 H 3.550007 5.132243 4.546222 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897793212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000034 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000213 -0.000000059 2 9 0.000000097 0.000000590 0.000000282 3 9 0.000000188 0.000001004 0.000000289 4 8 0.000000083 0.000000254 -0.000000380 5 7 -0.000000072 -0.000000100 0.000000481 6 7 0.000000020 -0.000000016 0.000000783 7 7 0.000000006 0.000000131 0.000000822 8 7 0.000000026 -0.000000199 -0.000000298 9 7 -0.000000415 -0.000001263 -0.000000654 10 6 0.000000113 -0.000000241 0.000000519 11 6 0.000000227 0.000000295 0.000000853 12 6 0.000000336 0.000000090 0.000000241 13 6 0.000000168 0.000000419 0.000000218 14 6 0.000000117 0.000000028 -0.000000143 15 6 -0.000000008 0.000000431 -0.000000268 16 6 -0.000000248 -0.000000052 -0.000000221 17 6 -0.000000106 -0.000000337 -0.000000525 18 6 -0.000000218 -0.000000471 -0.000000006 19 6 -0.000000345 -0.000001157 -0.000000622 20 6 -0.000000197 -0.000000537 -0.000000502 21 6 -0.000000262 -0.000000825 -0.000000545 22 6 -0.000000210 -0.000001042 -0.000000539 23 6 -0.000000355 -0.000000926 -0.000000433 24 6 -0.000000369 -0.000000653 -0.000000560 25 6 -0.000000192 -0.000000540 -0.000000358 26 6 0.000000270 0.000000454 0.000000210 27 6 0.000000240 0.000000559 0.000000168 28 6 0.000000204 0.000000902 0.000000113 29 6 0.000000374 0.000000985 0.000000425 30 6 0.000000281 0.000000865 0.000000421 31 6 0.000000063 0.000000735 0.000000068 32 1 0.000000048 -0.000000211 0.000000778 33 1 0.000000192 0.000000373 0.000000791 34 1 -0.000000064 -0.000000144 0.000000253 35 1 0.000000099 0.000000356 -0.000000023 36 1 -0.000000164 -0.000000590 -0.000000415 37 1 -0.000000273 -0.000000872 -0.000000365 38 1 -0.000000360 -0.000001203 -0.000000497 39 1 -0.000000215 -0.000000661 -0.000000509 40 1 -0.000000122 -0.000000350 -0.000000429 41 1 0.000000130 0.000000521 0.000000160 42 1 0.000000353 0.000001170 0.000000468 43 1 0.000000299 0.000000979 0.000000464 44 1 0.000000103 0.000000133 0.000000428 45 1 -0.000000032 -0.000000064 0.000000322 46 1 0.000000076 0.000000383 -0.000000404 47 1 0.000000039 0.000000387 -0.000000502 48 1 0.000000119 0.000000622 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000062 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -3.23D-11 DEPred=-1.75D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.50144415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 -0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00001 0.00001 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65787 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03481 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 -0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00000 -0.00000 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 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0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.825327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691586 2 9 0 -2.003627 10.810988 2.800686 3 9 0 2.378692 9.373293 -0.043534 4 8 0 1.081967 8.428586 4.470358 5 7 0 1.113422 11.198614 5.093703 6 7 0 2.112954 10.926786 5.956970 7 7 0 2.706321 12.604631 4.562066 8 7 0 -0.487939 7.381309 6.489930 9 7 0 3.762719 4.214044 11.975184 10 6 0 3.041597 11.794651 5.598155 11 6 0 1.484711 12.195792 4.270874 12 6 0 -0.111032 10.433427 5.112744 13 6 0 -0.055895 9.193764 4.179900 14 6 0 -1.351454 8.339801 4.376190 15 6 0 -1.360905 7.115038 3.454434 16 6 0 -1.473505 7.892411 5.806009 17 6 0 -2.183346 7.278049 8.048581 18 6 0 -0.863626 7.033492 7.768709 19 6 0 2.979418 4.694995 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114470 6.364948 10.059890 22 6 0 0.815827 5.791428 10.910033 23 6 0 2.015230 5.285475 10.389867 24 6 0 2.268808 5.362925 9.014384 25 6 0 1.328917 5.935782 8.172655 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180771 9.295844 1.972501 28 6 0 1.292594 9.728450 0.660368 29 6 0 0.325422 10.512478 0.051788 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902960 10.438552 2.106961 32 1 0 3.993761 11.848190 6.108807 33 1 0 0.841416 12.589004 3.495943 34 1 0 0.910507 7.991732 5.326742 35 1 0 -2.211841 8.971956 4.139193 36 1 0 -2.733397 7.070416 8.955203 37 1 0 -1.028020 6.773323 10.479555 38 1 0 0.624584 5.739857 11.976438 39 1 0 3.197510 4.971879 8.612778 40 1 0 1.520085 5.989960 7.106784 41 1 0 1.956579 8.684924 2.416851 42 1 0 0.447563 10.832061 -0.976952 43 1 0 -1.582524 11.482809 0.372538 44 1 0 -0.939806 11.085914 4.832635 45 1 0 -0.256298 10.108681 6.144615 46 1 0 -0.477082 6.499358 3.636589 47 1 0 -2.252742 6.509391 3.634591 48 1 0 -1.361427 7.422663 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240818 4.790531 0.000000 5 N 5.437627 3.888981 5.596777 2.839472 0.000000 6 N 5.918186 5.188620 6.204031 3.084470 1.348401 7 N 7.623480 5.338842 5.635640 4.481774 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368709 9 N 9.343694 12.686285 13.152299 9.015055 10.156662 10 C 7.200606 5.852154 6.175036 4.054932 2.080286 11 C 6.592673 4.030836 5.232572 3.793921 1.345090 12 C 4.083420 3.011657 5.823213 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713129 3.807955 5.596435 2.953834 5.048275 16 C 1.735386 4.222687 7.158881 2.932896 4.257997 17 C 1.713459 6.328851 9.522844 4.978924 5.913612 18 C 2.540977 6.344314 8.776014 4.075626 5.330347 19 C 8.184337 11.569828 12.251687 7.980682 9.156936 20 C 3.980199 7.628677 9.475718 4.753254 6.040091 21 C 4.696307 8.719646 10.832598 6.077247 7.038114 22 C 6.070202 9.945190 11.629829 6.963823 7.947069 23 C 6.760149 10.211668 11.211521 6.766883 7.989231 24 C 6.292574 9.302963 9.906614 5.608479 7.124740 25 C 4.977725 7.983203 8.967958 4.470129 6.101129 26 C 5.258972 2.373201 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645976 3.656087 28 C 7.587223 4.076509 1.342097 4.031134 4.674179 29 C 7.832240 3.615248 2.350053 4.943554 5.149042 30 C 6.917968 2.342494 3.607040 4.794256 4.712975 31 C 5.597733 1.353304 4.065544 3.683143 3.682950 32 H 7.984185 6.927345 6.825310 4.780874 3.122297 33 H 6.780874 3.426221 5.023138 4.279770 2.135418 34 H 4.107566 4.777168 5.736213 0.976541 3.221734 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448495 7.238959 10.602545 6.042802 6.837486 37 H 4.420317 8.730382 11.362259 6.580455 7.292213 38 H 6.767612 10.808250 12.679056 7.986219 8.798239 39 H 7.118222 9.743070 9.745493 5.795169 7.449801 40 H 4.921006 7.362155 7.956833 3.617953 5.598924 41 H 6.556372 4.511176 2.589502 2.246676 3.767638 42 H 8.866001 4.503258 2.593942 5.987684 6.118054 43 H 7.358197 2.554325 4.507150 5.763673 5.444106 44 H 4.150882 2.310003 6.141866 3.358601 2.072824 45 H 3.490239 3.837741 6.765882 2.723382 2.041691 46 H 4.206340 4.649647 5.473413 2.616815 5.170675 47 H 3.463872 4.388758 6.571204 3.937270 5.953896 48 H 4.608624 3.471173 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418960 0.000000 9 N 9.165236 11.245988 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932378 0.000000 11 C 2.201813 1.320710 5.656395 11.324929 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296248 4.405667 2.967810 10.007292 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732347 6.921330 3.169733 10.357146 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027273 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230964 10.370659 6.482976 1.162281 9.083439 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527308 8.781604 3.730561 4.829838 7.703863 22 C 7.251708 9.502125 4.874919 3.508114 8.319181 23 C 7.175272 9.381413 5.086047 2.591316 8.147595 24 C 6.350482 8.512159 4.248105 3.509706 7.323587 25 C 5.516711 7.707603 2.867416 4.831874 6.624777 26 C 4.029906 4.367321 4.424533 11.343383 4.657592 27 C 4.405103 4.470037 5.182393 11.512811 4.780385 28 C 5.492084 5.049187 6.531705 12.827130 5.631158 29 C 6.183695 5.512567 7.205237 13.915914 6.307437 30 C 5.923180 5.425255 6.685440 13.785930 6.214361 31 C 4.914945 4.873023 5.359981 12.565624 5.439391 32 H 2.099875 2.149909 6.339079 9.630574 1.081780 33 H 3.230547 2.148194 6.152335 12.270758 3.145010 34 H 3.233823 5.008844 1.918664 8.161362 4.367769 35 H 5.082276 6.128904 3.320837 10.942388 6.139608 36 H 6.880997 8.917271 3.349076 7.712241 8.181609 37 H 6.897156 9.108575 4.071664 5.633649 8.099604 38 H 8.084150 10.316572 5.833853 3.489413 9.120579 39 H 6.609879 8.654966 4.888186 3.492786 7.460729 40 H 5.103511 7.185863 2.519627 5.646646 6.187520 41 H 4.193190 4.530802 4.925957 10.705730 4.579123 42 H 7.131744 6.238968 8.278719 14.917984 7.133556 43 H 6.719494 6.099576 7.445999 14.697890 6.984756 44 H 3.257114 3.959034 4.083493 10.970522 4.115810 45 H 2.513536 4.184655 2.758887 9.213837 3.743958 46 H 5.629793 6.947296 2.986555 9.629680 6.653493 47 H 6.630696 7.912299 3.468102 10.536597 7.734312 48 H 6.079513 6.931705 4.176626 11.319178 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880320 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812765 3.912265 4.670029 18 C 6.663247 4.379510 4.266000 3.667915 4.343604 19 C 10.363279 8.961940 8.923796 8.915193 9.256441 20 C 7.376890 5.359673 5.278811 4.930374 5.474305 21 C 8.370712 6.405216 6.525329 6.142851 6.763748 22 C 9.248876 7.484369 7.591474 7.340464 7.878836 23 C 9.245323 7.672707 7.624170 7.538420 7.927535 24 C 8.354865 6.826158 6.591799 6.594007 6.867151 25 C 7.378068 5.627195 5.336126 5.232288 5.557643 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377264 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080355 4.350369 5.121805 5.095517 30 C 4.360859 4.392171 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577795 4.862020 5.900529 34 H 4.372492 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738083 2.167708 1.093643 2.154328 36 H 8.124337 5.740308 5.872065 4.948582 5.669584 37 H 8.617697 6.560480 6.818301 6.309479 7.041300 38 H 10.089332 8.347516 8.554445 8.272134 8.857643 39 H 8.600623 7.281840 6.932486 7.069982 7.209770 40 H 6.823195 5.136258 4.616787 4.606911 4.785976 41 H 3.998282 3.821011 2.723475 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060033 43 H 5.011317 5.073070 4.697481 5.095206 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549337 10.522915 7.366378 28 C 6.123721 8.524806 7.901936 11.858098 8.746116 29 C 6.573579 8.983548 8.547984 12.907234 9.543141 30 C 5.868356 8.212473 7.959488 12.726230 9.090405 31 C 4.526733 6.850622 6.606918 11.485189 7.761880 32 H 6.755063 7.924997 7.037812 8.875324 7.129682 33 H 5.723045 7.621151 7.213002 11.279473 8.074442 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758831 6.901158 42 H 7.638102 10.050519 9.624704 13.925180 10.613747 43 H 6.513482 8.772835 8.661211 13.620059 9.866841 44 H 3.380940 5.136978 5.004843 9.877472 6.125019 45 H 2.551098 3.918046 3.530342 8.123068 4.475484 46 H 2.764025 4.794097 4.184391 8.566092 5.079599 47 H 2.689797 4.480955 4.392636 9.427239 5.577714 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033062 9.074295 9.028003 7.919012 6.708076 27 C 8.699061 9.606955 9.361166 8.138783 7.053642 28 C 10.081865 10.990135 10.720326 9.476307 8.415468 29 C 10.842399 11.850328 11.706958 10.517736 9.375586 30 C 10.324182 11.431935 11.451323 10.356729 9.125756 31 C 8.970231 10.101686 10.182169 9.139726 7.877109 32 H 7.909144 8.356758 8.081541 7.312763 6.805692 33 H 9.096043 10.058649 10.111655 9.203633 8.147064 34 H 5.108786 6.001952 5.846321 4.728034 3.535706 35 H 6.800743 8.070118 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044765 8.667680 7.393281 6.409448 42 H 11.919852 12.916811 12.744676 11.534955 10.414684 43 H 11.054071 12.214037 12.316560 11.267974 10.004390 44 H 7.091749 8.249157 8.559215 7.780414 6.544211 45 H 5.418951 6.518997 6.815080 6.093762 4.902952 46 H 6.434932 7.421304 7.300129 6.144271 4.914788 47 H 6.773296 7.928659 8.083767 7.120461 5.809589 48 H 7.826725 8.928721 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615729 6.440116 7.206130 7.217656 33 H 3.136282 3.644303 4.053001 4.054678 3.593217 34 H 3.193805 3.608973 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995555 5.051513 4.098467 36 H 7.294989 8.308511 9.595731 10.023720 9.207849 37 H 8.336888 9.143951 10.513537 11.160260 10.517637 38 H 10.053582 10.631704 12.017011 12.847749 12.383268 39 H 8.141679 8.176624 9.460153 10.594228 10.575119 40 H 5.886794 6.115951 7.455491 8.464830 8.307017 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652122 4.734626 5.440582 5.223457 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999035 4.948890 0.000000 35 H 2.827373 7.117696 4.776943 3.481403 0.000000 36 H 7.848137 8.728330 8.546205 5.224231 5.204021 37 H 9.140562 8.371141 9.278350 5.638607 6.814368 38 H 11.037105 9.115491 10.903056 7.026460 8.939473 39 H 9.435254 7.361219 9.473847 5.014771 8.079273 40 H 7.117538 6.436917 7.552890 2.747221 5.623715 41 H 3.368710 5.271329 4.201176 3.168951 4.519356 42 H 3.389584 7.988493 4.821697 6.929527 6.058660 43 H 2.135534 8.008323 4.105461 6.553393 4.570352 44 H 2.801738 5.152646 2.686777 3.638923 2.562763 45 H 4.102394 4.592404 3.791100 2.551828 3.022914 46 H 4.247161 7.396641 6.232335 2.647489 3.061983 47 H 4.426496 8.581569 6.823103 3.881604 2.514066 48 H 3.065147 7.872423 5.721175 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457602 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807341 10.091250 7.329129 5.426678 42 H 11.086758 12.243458 13.919489 11.570085 9.483830 43 H 9.718841 11.164163 13.134052 11.538739 9.227548 44 H 6.027999 7.105908 9.058784 8.293870 6.098489 45 H 4.823534 5.523755 7.339804 6.663884 4.587502 46 H 5.805576 6.870573 8.446513 6.371677 4.036138 47 H 5.371656 6.958674 8.857629 7.539995 5.153654 48 H 6.700753 8.106610 9.918254 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491012 6.396253 6.058945 4.762472 4.400699 47 H 4.892261 6.873388 5.985405 4.909550 4.820882 48 H 3.550012 5.132247 4.546221 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901057177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1101 308. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000099 -0.000000372 2 9 0.000000235 0.000000516 0.000000359 3 9 0.000000315 0.000000941 0.000000224 4 8 0.000000018 0.000000095 0.000000295 5 7 0.000000184 0.000000172 0.000000534 6 7 0.000000056 -0.000000208 0.000000382 7 7 0.000000191 0.000000116 0.000000831 8 7 -0.000000175 -0.000000139 -0.000000184 9 7 -0.000000418 -0.000001285 -0.000000661 10 6 0.000000031 -0.000000041 0.000000902 11 6 0.000000092 0.000000101 0.000000651 12 6 -0.000000100 0.000000047 0.000000389 13 6 0.000000029 0.000000151 0.000000040 14 6 0.000000004 0.000000375 -0.000000077 15 6 0.000000101 0.000000408 -0.000000390 16 6 0.000000141 -0.000000000 -0.000000184 17 6 -0.000000135 -0.000000481 -0.000000235 18 6 -0.000000064 -0.000000372 -0.000000518 19 6 -0.000000172 -0.000001232 -0.000000401 20 6 -0.000000204 -0.000000612 -0.000000350 21 6 -0.000000264 -0.000000842 -0.000000403 22 6 -0.000000472 -0.000000968 -0.000000408 23 6 -0.000000341 -0.000000925 -0.000000629 24 6 -0.000000151 -0.000000708 -0.000000595 25 6 -0.000000227 -0.000000489 -0.000000466 26 6 0.000000051 0.000000556 0.000000176 27 6 0.000000143 0.000000661 0.000000182 28 6 0.000000271 0.000000840 0.000000346 29 6 0.000000239 0.000001006 0.000000325 30 6 0.000000259 0.000000904 0.000000360 31 6 0.000000288 0.000000594 0.000000437 32 1 0.000000059 -0.000000200 0.000000783 33 1 0.000000196 0.000000331 0.000000759 34 1 0.000000017 0.000000115 -0.000000279 35 1 0.000000055 0.000000282 -0.000000047 36 1 -0.000000215 -0.000000561 -0.000000394 37 1 -0.000000268 -0.000000922 -0.000000391 38 1 -0.000000359 -0.000001238 -0.000000482 39 1 -0.000000204 -0.000000645 -0.000000525 40 1 -0.000000134 -0.000000312 -0.000000388 41 1 0.000000141 0.000000528 0.000000061 42 1 0.000000339 0.000001193 0.000000408 43 1 0.000000301 0.000000990 0.000000459 44 1 0.000000080 0.000000157 0.000000403 45 1 0.000000032 -0.000000137 0.000000227 46 1 0.000000004 0.000000342 -0.000000413 47 1 0.000000023 0.000000406 -0.000000477 48 1 0.000000105 0.000000591 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000054 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= -5.00D-12 DEPred=-7.83D-12 R= 6.39D-01 Trust test= 6.39D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.82861379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 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-0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94064 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 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3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.295013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691587 2 9 0 -2.003624 10.810994 2.800691 3 9 0 2.378677 9.373278 -0.043546 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113429 11.198616 5.093698 6 7 0 2.112952 10.926796 5.956978 7 7 0 2.706339 12.604621 4.562059 8 7 0 -0.487935 7.381317 6.489935 9 7 0 3.762716 4.214037 11.975189 10 6 0 3.041600 11.794655 5.598163 11 6 0 1.484731 12.195781 4.270858 12 6 0 -0.111028 10.433434 5.112739 13 6 0 -0.055894 9.193769 4.179898 14 6 0 -1.351453 8.339807 4.376193 15 6 0 -1.360909 7.115043 3.454440 16 6 0 -1.473501 7.892419 5.806013 17 6 0 -2.183346 7.278048 8.048582 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979416 4.694990 11.263835 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114486 6.364914 10.059889 22 6 0 0.815810 5.791392 10.910031 23 6 0 2.015229 5.285472 10.389870 24 6 0 2.268824 5.362957 9.014392 25 6 0 1.328933 5.935815 8.172663 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180764 9.295838 1.972495 28 6 0 1.292583 9.728441 0.660360 29 6 0 0.325411 10.512469 0.051782 30 6 0 -0.793240 10.871529 0.796049 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993759 11.848198 6.108825 33 1 0 0.841445 12.588984 3.495914 34 1 0 0.910509 7.991739 5.326742 35 1 0 -2.211840 8.971963 4.139198 36 1 0 -2.733398 7.070415 8.955203 37 1 0 -1.028050 6.773261 10.479551 38 1 0 0.624553 5.739793 11.976432 39 1 0 3.197538 4.971937 8.612790 40 1 0 1.520115 5.990019 7.106796 41 1 0 1.956573 8.684916 2.416841 42 1 0 0.447548 10.832049 -0.976960 43 1 0 -1.582530 11.482809 0.372538 44 1 0 -0.939800 11.085924 4.832629 45 1 0 -0.256294 10.108691 6.144611 46 1 0 -0.477088 6.499360 3.636595 47 1 0 -2.252747 6.509399 3.634599 48 1 0 -1.361430 7.422665 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240816 4.790534 0.000000 5 N 5.437633 3.888978 5.596783 2.839468 0.000000 6 N 5.918184 5.188618 6.204056 3.084476 1.348401 7 N 7.623485 5.338845 5.635649 4.481765 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368708 9 N 9.343695 12.686289 13.152312 9.015062 10.156672 10 C 7.200606 5.852156 6.175064 4.054933 2.080287 11 C 6.592682 4.030837 5.232566 3.793907 1.345090 12 C 4.083426 3.011650 5.823215 2.419771 1.444009 13 C 4.031019 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002383 5.875034 2.436860 3.842296 15 C 3.713123 3.807956 5.596430 2.953836 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522844 4.978926 5.913621 18 C 2.540977 6.344314 8.776016 4.075629 5.330353 19 C 8.184338 11.569832 12.251699 7.980690 9.156945 20 C 3.980199 7.628679 9.475723 4.753259 6.040099 21 C 4.696307 8.719658 10.832613 6.077262 7.038146 22 C 6.070202 9.945200 11.629845 6.963838 7.947099 23 C 6.760150 10.211671 11.211530 6.766889 7.989240 24 C 6.292577 9.302957 9.906613 5.608474 7.124724 25 C 4.977727 7.983195 8.967954 4.470122 6.101110 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417997 3.622421 2.346361 2.645978 3.656091 28 C 7.587220 4.076508 1.342097 4.031136 4.674184 29 C 7.832237 3.615248 2.350053 4.943556 5.149047 30 C 6.917966 2.342494 3.607040 4.794257 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984182 6.927348 6.825349 4.780880 3.122297 33 H 6.780887 3.426223 5.023109 4.279750 2.135418 34 H 4.107566 4.777165 5.736215 0.976541 3.221730 35 H 2.841471 2.284073 6.223282 3.354712 4.114179 36 H 2.448494 7.238959 10.602545 6.042805 6.837495 37 H 4.420316 8.730403 11.362281 6.580478 7.292264 38 H 6.767612 10.808267 12.679078 7.986239 8.798283 39 H 7.118224 9.743058 9.745485 5.795156 7.449768 40 H 4.921009 7.362138 7.956818 3.617929 5.598878 41 H 6.556371 4.511176 2.589501 2.246679 3.767643 42 H 8.865997 4.503258 2.593942 5.987686 6.118059 43 H 7.358194 2.554326 4.507151 5.763673 5.444108 44 H 4.150891 2.309996 6.141867 3.358601 2.072825 45 H 3.490245 3.837733 6.765884 2.723381 2.041690 46 H 4.206332 4.649650 5.473412 2.616821 5.170677 47 H 3.463861 4.388757 6.571198 3.937273 5.953895 48 H 4.608618 3.471176 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418956 0.000000 9 N 9.165245 11.245991 7.628087 0.000000 10 C 1.320725 1.357187 5.721051 9.932383 0.000000 11 C 2.201813 1.320710 5.656392 11.324935 2.084822 12 C 2.429451 3.599286 3.369591 10.038925 3.468087 13 C 3.296253 4.405666 2.967812 10.007300 4.286088 14 C 4.603639 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921329 3.169734 10.357149 6.773212 16 C 4.700306 6.420539 1.303961 8.888599 5.971330 17 C 6.012183 8.027280 2.305312 7.756420 7.328325 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230972 10.370662 6.482978 1.162281 9.083443 20 C 5.612499 7.850212 2.461056 5.390269 6.832288 21 C 6.527337 8.781636 3.730565 4.829838 7.703893 22 C 7.251737 9.502154 4.874922 3.508114 8.319209 23 C 7.175279 9.381416 5.086049 2.591316 8.147598 24 C 6.350464 8.512132 4.248104 3.509707 7.323561 25 C 5.516688 7.707573 2.867414 4.831875 6.624748 26 C 4.029917 4.367324 4.424534 11.343391 4.657604 27 C 4.405122 4.470041 5.182394 11.512822 4.780404 28 C 5.492105 5.049196 6.531706 12.827142 5.631181 29 C 6.183713 5.512578 7.205238 13.915924 6.307458 30 C 5.923191 5.425264 6.685441 13.785938 6.214375 31 C 4.914951 4.873028 5.359981 12.565630 5.439400 32 H 2.099875 2.149909 6.339073 9.630578 1.081780 33 H 3.230546 2.148194 6.152333 12.270764 3.145011 34 H 3.233826 5.008835 1.918665 8.161370 4.367767 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880998 8.917280 3.349076 7.712243 8.181611 37 H 6.897204 9.108629 4.071670 5.633649 8.099654 38 H 8.084192 10.316619 5.833857 3.489412 9.120624 39 H 6.609842 8.654915 4.888184 3.492787 7.460681 40 H 5.103460 7.185804 2.519621 5.646647 6.187462 41 H 4.193214 4.530805 4.925960 10.705742 4.579145 42 H 7.131763 6.238981 8.278719 14.917995 7.133580 43 H 6.719502 6.099586 7.446000 14.697898 6.984768 44 H 3.257111 3.959037 4.083498 10.970535 4.115810 45 H 2.513529 4.184655 2.758889 9.213849 3.743953 46 H 5.629803 6.947295 2.986555 9.629682 6.653500 47 H 6.630699 7.912297 3.468104 10.536599 7.734315 48 H 6.079520 6.931704 4.176627 11.319181 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912264 4.670023 18 C 6.663253 4.379518 4.266003 3.667915 4.343602 19 C 10.363285 8.961951 8.923804 8.915196 9.256443 20 C 7.376895 5.359683 5.278817 4.930376 5.474305 21 C 8.370745 6.405245 6.525346 6.142856 6.763743 22 C 9.248906 7.484396 7.591490 7.340468 7.878832 23 C 9.245329 7.672718 7.624177 7.538423 7.927536 24 C 8.354843 6.826151 6.591795 6.594007 6.867157 25 C 7.378043 5.627185 5.336120 5.232287 5.557649 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662257 28 C 4.377258 4.721316 3.806759 4.767247 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095513 30 C 4.360859 4.392169 3.848246 4.420254 4.636860 31 C 3.670337 3.108357 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577784 4.862015 5.900518 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124350 5.740318 5.872069 4.948581 5.669577 37 H 8.617752 6.560524 6.818326 6.309487 7.041292 38 H 10.089378 8.347553 8.554466 8.272140 8.857637 39 H 8.600581 7.281821 6.932475 7.069980 7.209780 40 H 6.823142 5.136227 4.616768 4.606907 4.785988 41 H 3.998272 3.821015 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172837 6.060029 43 H 5.011319 5.073067 4.697480 5.095204 5.350197 44 H 2.725017 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717403 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232395 6.549339 10.522925 7.366383 28 C 6.123719 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983548 8.547985 12.907244 9.543145 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850623 6.606919 11.485196 7.761884 32 H 6.755058 7.924995 7.037809 8.875326 7.129681 33 H 5.723046 7.621166 7.213010 11.279479 8.074449 34 H 2.433734 4.182068 3.166858 7.099155 3.777699 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728262 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777948 4.032567 2.684992 4.592127 2.151248 41 H 4.886710 7.129846 6.270822 9.758843 6.901165 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513481 8.772835 8.661212 13.620065 9.866844 44 H 3.380944 5.136991 5.004853 9.877484 6.125030 45 H 2.551098 3.918056 3.530351 8.123080 4.475494 46 H 2.764023 4.794090 4.184387 8.566093 5.079597 47 H 2.689797 4.480946 4.392633 9.427240 5.577712 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074310 9.028010 7.919008 6.708070 27 C 8.699076 9.606971 9.361174 8.138781 7.053637 28 C 10.081880 10.990151 10.720334 9.476305 8.415464 29 C 10.842413 11.850343 11.706966 10.517733 9.375582 30 C 10.324195 11.431949 11.451329 10.356726 9.125751 31 C 8.970245 10.101699 10.182174 9.139722 7.877103 32 H 7.909171 8.356784 8.081541 7.312734 6.805659 33 H 9.096077 10.058680 10.111661 9.203612 8.147041 34 H 5.108801 6.001967 5.846328 4.728031 3.535699 35 H 6.800749 8.070122 8.398168 7.541140 6.166370 36 H 2.928611 4.249015 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251537 9.044783 8.667690 7.393280 6.409444 42 H 11.919866 12.916826 12.744684 11.534953 10.414680 43 H 11.054084 12.214050 12.316566 11.267970 10.004384 44 H 7.091778 8.249184 8.559227 7.780409 6.544203 45 H 5.418983 6.519026 6.815092 6.093755 4.902941 46 H 6.434925 7.421298 7.300129 6.144278 4.914795 47 H 6.773285 7.928650 8.083768 7.120472 5.809601 48 H 7.826721 8.928719 8.928243 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615755 6.440147 7.206158 7.217675 33 H 3.136265 3.644277 4.052975 4.054658 3.593205 34 H 3.193805 3.608974 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995553 5.051511 4.098465 36 H 7.294991 8.308513 9.595730 10.023719 9.207848 37 H 8.336911 9.143974 10.513560 11.160282 10.517659 38 H 10.053602 10.631726 12.017033 12.847770 12.383288 39 H 8.141668 8.176614 9.460144 10.594219 10.575109 40 H 5.886776 6.115934 7.455475 8.464815 8.307002 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978564 4.044925 45 H 3.459631 4.486917 5.711447 6.133839 5.429305 46 H 3.321232 3.652122 4.734625 5.440582 5.223459 47 H 4.004869 4.723964 5.637171 5.958863 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999036 4.948875 0.000000 35 H 2.827373 7.117697 4.776945 3.481402 0.000000 36 H 7.848138 8.728329 8.546224 5.224233 5.204019 37 H 9.140584 8.371189 9.278406 5.638629 6.814376 38 H 11.037124 9.115535 10.903102 7.026479 8.939479 39 H 9.435243 7.361167 9.473806 5.014760 8.079270 40 H 7.117521 6.436857 7.552840 2.747197 5.623710 41 H 3.368710 5.271359 4.201149 3.168954 4.519356 42 H 3.389585 7.988524 4.821678 6.929528 6.058658 43 H 2.135534 8.008339 4.105455 6.553392 4.570350 44 H 2.801734 5.152644 2.686788 3.638924 2.562764 45 H 4.102390 4.592398 3.791106 2.551827 3.022911 46 H 4.247163 7.396652 6.232323 2.647493 3.061983 47 H 4.426494 8.581574 6.823094 3.881606 2.514063 48 H 3.065147 7.872433 5.721161 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306545 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761956 4.299080 4.957620 2.473511 0.000000 41 H 8.206864 8.807366 10.091274 7.329119 5.426660 42 H 11.086756 12.243480 13.919510 11.570076 9.483816 43 H 9.718840 11.164184 13.134070 11.538728 9.227533 44 H 6.028011 7.105954 9.058821 8.293854 6.098464 45 H 4.823545 5.523803 7.339843 6.663865 4.587470 46 H 5.805568 6.870562 8.446504 6.371688 4.036154 47 H 5.371646 6.958655 8.857614 7.540013 5.153678 48 H 6.700747 8.106605 9.918249 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978337 4.523608 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491012 6.396252 6.058947 4.762475 4.400700 47 H 4.892258 6.873381 5.985401 4.909550 4.820880 48 H 3.550006 5.132241 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897242243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000028 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2816 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000000226 -0.000000043 2 9 0.000000099 0.000000590 0.000000266 3 9 0.000000215 0.000000999 0.000000273 4 8 0.000000047 0.000000218 -0.000000306 5 7 -0.000000127 -0.000000154 0.000000563 6 7 0.000000078 0.000000003 0.000000729 7 7 0.000000096 0.000000094 0.000000903 8 7 0.000000001 -0.000000147 -0.000000412 9 7 -0.000000433 -0.000001251 -0.000000669 10 6 0.000000077 -0.000000205 0.000000493 11 6 0.000000224 0.000000323 0.000000816 12 6 0.000000336 0.000000080 0.000000251 13 6 0.000000167 0.000000398 0.000000201 14 6 0.000000088 0.000000056 -0.000000139 15 6 -0.000000009 0.000000425 -0.000000270 16 6 -0.000000127 -0.000000090 -0.000000199 17 6 -0.000000217 -0.000000307 -0.000000496 18 6 -0.000000244 -0.000000452 -0.000000090 19 6 -0.000000403 -0.000001126 -0.000000679 20 6 -0.000000200 -0.000000555 -0.000000405 21 6 -0.000000262 -0.000000836 -0.000000467 22 6 -0.000000168 -0.000001062 -0.000000562 23 6 -0.000000334 -0.000000937 -0.000000396 24 6 -0.000000330 -0.000000679 -0.000000476 25 6 -0.000000117 -0.000000567 -0.000000414 26 6 0.000000291 0.000000460 0.000000179 27 6 0.000000200 0.000000572 0.000000196 28 6 0.000000207 0.000000884 0.000000164 29 6 0.000000364 0.000000990 0.000000406 30 6 0.000000259 0.000000868 0.000000439 31 6 0.000000104 0.000000710 0.000000110 32 1 0.000000025 -0.000000215 0.000000769 33 1 0.000000159 0.000000390 0.000000762 34 1 -0.000000034 -0.000000097 0.000000162 35 1 0.000000101 0.000000344 -0.000000017 36 1 -0.000000159 -0.000000593 -0.000000399 37 1 -0.000000264 -0.000000869 -0.000000379 38 1 -0.000000356 -0.000001196 -0.000000513 39 1 -0.000000233 -0.000000658 -0.000000510 40 1 -0.000000134 -0.000000346 -0.000000443 41 1 0.000000130 0.000000527 0.000000156 42 1 0.000000357 0.000001178 0.000000450 43 1 0.000000293 0.000000986 0.000000460 44 1 0.000000108 0.000000139 0.000000419 45 1 -0.000000039 -0.000000052 0.000000326 46 1 0.000000068 0.000000384 -0.000000406 47 1 0.000000045 0.000000387 -0.000000505 48 1 0.000000118 0.000000613 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000058 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= 2.27D-12 DEPred=-1.30D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.72804522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.006019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691587 2 9 0 -2.003627 10.810988 2.800686 3 9 0 2.378691 9.373290 -0.043534 4 8 0 1.081966 8.428586 4.470359 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112954 10.926787 5.956972 7 7 0 2.706325 12.604628 4.562066 8 7 0 -0.487939 7.381310 6.489931 9 7 0 3.762720 4.214044 11.975184 10 6 0 3.041598 11.794649 5.598156 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111032 10.433428 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339802 4.376191 15 6 0 -1.360907 7.115040 3.454435 16 6 0 -1.473505 7.892412 5.806009 17 6 0 -2.183347 7.278049 8.048581 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979419 4.694995 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364942 10.059890 22 6 0 0.815824 5.791422 10.910032 23 6 0 2.015230 5.285475 10.389866 24 6 0 2.268812 5.362932 9.014385 25 6 0 1.328920 5.935789 8.172656 26 6 0 0.064171 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972501 28 6 0 1.292593 9.728449 0.660367 29 6 0 0.325421 10.512476 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993761 11.848188 6.108810 33 1 0 0.841421 12.589001 3.495940 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211842 8.971958 4.139194 36 1 0 -2.733397 7.070416 8.955204 37 1 0 -1.028026 6.773311 10.479554 38 1 0 0.624579 5.739845 11.976436 39 1 0 3.197516 4.971892 8.612779 40 1 0 1.520090 5.989972 7.106785 41 1 0 1.956578 8.684923 2.416851 42 1 0 0.447562 10.832059 -0.976953 43 1 0 -1.582524 11.482808 0.372537 44 1 0 -0.939805 11.085916 4.832634 45 1 0 -0.256299 10.108683 6.144615 46 1 0 -0.477083 6.499359 3.636590 47 1 0 -2.252743 6.509392 3.634593 48 1 0 -1.361429 7.422664 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437628 3.888982 5.596777 2.839472 0.000000 6 N 5.918186 5.188621 6.204034 3.084471 1.348401 7 N 7.623481 5.338844 5.635639 4.481771 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368708 9 N 9.343694 12.686286 13.152298 9.015054 10.156661 10 C 7.200606 5.852156 6.175038 4.054931 2.080286 11 C 6.592675 4.030838 5.232571 3.793919 1.345090 12 C 4.083422 3.011657 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875036 2.436860 3.842297 15 C 3.713129 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222687 7.158881 2.932896 4.257997 17 C 1.713459 6.328852 9.522844 4.978924 5.913613 18 C 2.540977 6.344315 8.776014 4.075626 5.330348 19 C 8.184337 11.569829 12.251686 7.980682 9.156935 20 C 3.980199 7.628678 9.475717 4.753254 6.040091 21 C 4.696307 8.719649 10.832599 6.077249 7.038119 22 C 6.070202 9.945192 11.629830 6.963825 7.947072 23 C 6.760149 10.211669 11.211520 6.766883 7.989230 24 C 6.292575 9.302962 9.906611 5.608476 7.124734 25 C 4.977726 7.983201 8.967955 4.470126 6.101123 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645976 3.656088 28 C 7.587223 4.076509 1.342097 4.031134 4.674180 29 C 7.832241 3.615248 2.350053 4.943554 5.149043 30 C 6.917969 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984184 6.927347 6.825314 4.780874 3.122297 33 H 6.780877 3.426223 5.023133 4.279767 2.135418 34 H 4.107566 4.777168 5.736213 0.976541 3.221733 35 H 2.841473 2.284074 6.223285 3.354712 4.114178 36 H 2.448494 7.238960 10.602545 6.042802 6.837487 37 H 4.420317 8.730387 11.362262 6.580459 7.292221 38 H 6.767612 10.808254 12.679058 7.986221 8.798246 39 H 7.118222 9.743067 9.745488 5.795165 7.449792 40 H 4.921007 7.362152 7.956828 3.617947 5.598913 41 H 6.556372 4.511176 2.589502 2.246675 3.767638 42 H 8.866002 4.503258 2.593942 5.987683 6.118056 43 H 7.358197 2.554325 4.507150 5.763673 5.444108 44 H 4.150885 2.310004 6.141866 3.358601 2.072824 45 H 3.490240 3.837741 6.765882 2.723383 2.041690 46 H 4.206340 4.649647 5.473412 2.616815 5.170675 47 H 3.463870 4.388757 6.571203 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165234 11.245985 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932374 0.000000 11 C 2.201813 1.320710 5.656394 11.324927 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296249 4.405666 2.967810 10.007292 4.286084 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012181 8.027274 2.305312 7.756419 7.328323 18 C 5.224955 7.352867 1.377459 6.859067 6.529218 19 C 8.230962 10.370656 6.482976 1.162281 9.083436 20 C 5.612494 7.850208 2.461055 5.390268 6.832285 21 C 6.527311 8.781608 3.730562 4.829838 7.703867 22 C 7.251712 9.502128 4.874919 3.508114 8.319184 23 C 7.175270 9.381411 5.086048 2.591316 8.147592 24 C 6.350475 8.512151 4.248104 3.509706 7.323578 25 C 5.516704 7.707594 2.867416 4.831874 6.624768 26 C 4.029908 4.367321 4.424533 11.343382 4.657593 27 C 4.405105 4.470036 5.182393 11.512810 4.780386 28 C 5.492087 5.049187 6.531704 12.827129 5.631160 29 C 6.183698 5.512569 7.205237 13.915913 6.307440 30 C 5.923183 5.425257 6.685440 13.785930 6.214363 31 C 4.914946 4.873025 5.359981 12.565624 5.439393 32 H 2.099875 2.149909 6.339077 9.630570 1.081780 33 H 3.230547 2.148194 6.152335 12.270757 3.145010 34 H 3.233823 5.008842 1.918664 8.161362 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880996 8.917272 3.349076 7.712242 8.181608 37 H 6.897164 9.108584 4.071665 5.633649 8.099612 38 H 8.084156 10.316578 5.833854 3.489413 9.120586 39 H 6.609868 8.654952 4.888186 3.492786 7.460715 40 H 5.103499 7.185849 2.519626 5.646646 6.187505 41 H 4.193192 4.530800 4.925957 10.705729 4.579124 42 H 7.131747 6.238970 8.278719 14.917984 7.133559 43 H 6.719496 6.099579 7.446000 14.697890 6.984759 44 H 3.257114 3.959034 4.083494 10.970523 4.115810 45 H 2.513536 4.184656 2.758888 9.213838 3.743958 46 H 5.629794 6.947294 2.986555 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536597 7.734312 48 H 6.079514 6.931705 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363277 8.961940 8.923796 8.915193 9.256441 20 C 7.376889 5.359674 5.278811 4.930374 5.474305 21 C 8.370717 6.405221 6.525332 6.142852 6.763747 22 C 9.248879 7.484373 7.591476 7.340464 7.878835 23 C 9.245322 7.672707 7.624170 7.538420 7.927535 24 C 8.354858 6.826155 6.591797 6.594006 6.867152 25 C 7.378061 5.627191 5.336124 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581058 2.532266 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095516 30 C 4.360860 4.392172 3.848247 4.420256 4.636861 31 C 3.670339 3.108361 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738083 2.167708 1.093643 2.154328 36 H 8.124339 5.740310 5.872066 4.948582 5.669584 37 H 8.617706 6.560488 6.818305 6.309481 7.041299 38 H 10.089339 8.347522 8.554448 8.272135 8.857642 39 H 8.600612 7.281835 6.932482 7.069981 7.209772 40 H 6.823183 5.136250 4.616782 4.606910 4.785978 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095206 5.350197 44 H 2.725012 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058076 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549336 10.522915 7.366378 28 C 6.123721 8.524806 7.901936 11.858097 8.746116 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959488 12.726230 9.090405 31 C 4.526733 6.850622 6.606918 11.485189 7.761881 32 H 6.755062 7.924996 7.037810 8.875320 7.129680 33 H 5.723046 7.621154 7.213003 11.279472 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886711 7.129843 6.270818 9.758830 6.901157 42 H 7.638102 10.050520 9.624704 13.925180 10.613747 43 H 6.513482 8.772836 8.661211 13.620059 9.866842 44 H 3.380941 5.136981 5.004845 9.877473 6.125021 45 H 2.551098 3.918047 3.530343 8.123069 4.475485 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480954 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028003 7.919010 6.708074 27 C 8.699062 9.606956 9.361165 8.138780 7.053639 28 C 10.081866 10.990137 10.720325 9.476304 8.415466 29 C 10.842401 11.850329 11.706958 10.517733 9.375584 30 C 10.324184 11.431937 11.451323 10.356727 9.125754 31 C 8.970234 10.101688 10.182169 9.139724 7.877107 32 H 7.909147 8.356760 8.081537 7.312753 6.805682 33 H 9.096048 10.058653 10.111654 9.203627 8.147058 34 H 5.108788 6.001954 5.846321 4.728032 3.535703 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251522 9.044766 8.667679 7.393278 6.409445 42 H 11.919854 12.916812 12.744676 11.534952 10.414681 43 H 11.054073 12.214039 12.316561 11.267972 10.004388 44 H 7.091754 8.249162 8.559216 7.780411 6.544209 45 H 5.418956 6.519002 6.815081 6.093760 4.902949 46 H 6.434931 7.421303 7.300129 6.144273 4.914790 47 H 6.773294 7.928657 8.083767 7.120463 5.809591 48 H 7.826724 8.928721 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615731 6.440119 7.206134 7.217659 33 H 3.136280 3.644299 4.052997 4.054676 3.593217 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336892 9.143954 10.513541 11.160264 10.517641 38 H 10.053585 10.631706 12.017013 12.847752 12.383271 39 H 8.141676 8.176619 9.460149 10.594224 10.575116 40 H 5.886789 6.115946 7.455486 8.464825 8.307013 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948888 0.000000 35 H 2.827374 7.117696 4.776943 3.481403 0.000000 36 H 7.848138 8.728329 8.546208 5.224230 5.204021 37 H 9.140567 8.371149 9.278359 5.638610 6.814370 38 H 11.037109 9.115497 10.903063 7.026462 8.939474 39 H 9.435250 7.361204 9.473836 5.014767 8.079272 40 H 7.117533 6.436902 7.552879 2.747215 5.623713 41 H 3.368710 5.271331 4.201171 3.168951 4.519356 42 H 3.389584 7.988497 4.821695 6.929527 6.058661 43 H 2.135534 8.008326 4.105462 6.553393 4.570352 44 H 2.801738 5.152646 2.686779 3.638924 2.562763 45 H 4.102394 4.592404 3.791101 2.551828 3.022913 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426496 8.581569 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807344 10.091252 7.329124 5.426672 42 H 11.086758 12.243462 13.919492 11.570080 9.483826 43 H 9.718842 11.164168 13.134055 11.538735 9.227544 44 H 6.028001 7.105917 9.058790 8.293866 6.098483 45 H 4.823535 5.523764 7.339811 6.663879 4.587495 46 H 5.805576 6.870572 8.446512 6.371679 4.036141 47 H 5.371655 6.958670 8.857626 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081826 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491011 6.396251 6.058944 4.762472 4.400699 47 H 4.892261 6.873387 5.985405 4.909550 4.820882 48 H 3.550013 5.132246 4.546220 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900982396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1634 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000000064 -0.000000460 2 9 0.000000276 0.000000500 0.000000342 3 9 0.000000346 0.000000931 0.000000198 4 8 -0.000000020 0.000000071 0.000000379 5 7 0.000000289 0.000000183 0.000000599 6 7 -0.000000008 -0.000000191 0.000000273 7 7 0.000000255 0.000000172 0.000000807 8 7 -0.000000314 -0.000000104 -0.000000197 9 7 -0.000000362 -0.000001319 -0.000000613 10 6 0.000000016 -0.000000085 0.000000978 11 6 -0.000000029 0.000000036 0.000000639 12 6 -0.000000121 0.000000073 0.000000413 13 6 0.000000001 0.000000123 -0.000000004 14 6 -0.000000033 0.000000408 -0.000000029 15 6 0.000000111 0.000000413 -0.000000393 16 6 0.000000277 -0.000000032 -0.000000140 17 6 -0.000000149 -0.000000498 -0.000000187 18 6 0.000000073 -0.000000368 -0.000000619 19 6 -0.000000417 -0.000001081 -0.000000614 20 6 -0.000000195 -0.000000628 -0.000000344 21 6 -0.000000258 -0.000000850 -0.000000355 22 6 -0.000000344 -0.000001026 -0.000000440 23 6 -0.000000237 -0.000000984 -0.000000577 24 6 -0.000000174 -0.000000720 -0.000000443 25 6 -0.000000194 -0.000000507 -0.000000467 26 6 0.000000052 0.000000571 0.000000145 27 6 0.000000095 0.000000677 0.000000219 28 6 0.000000285 0.000000819 0.000000399 29 6 0.000000230 0.000001022 0.000000285 30 6 0.000000224 0.000000913 0.000000390 31 6 0.000000308 0.000000562 0.000000510 32 1 0.000000081 -0.000000191 0.000000785 33 1 0.000000210 0.000000335 0.000000764 34 1 0.000000046 0.000000144 -0.000000344 35 1 0.000000066 0.000000267 -0.000000052 36 1 -0.000000240 -0.000000571 -0.000000354 37 1 -0.000000286 -0.000000912 -0.000000395 38 1 -0.000000374 -0.000001225 -0.000000506 39 1 -0.000000240 -0.000000629 -0.000000535 40 1 -0.000000147 -0.000000309 -0.000000379 41 1 0.000000140 0.000000532 0.000000041 42 1 0.000000341 0.000001197 0.000000392 43 1 0.000000302 0.000000993 0.000000451 44 1 0.000000090 0.000000148 0.000000405 45 1 0.000000035 -0.000000127 0.000000196 46 1 -0.000000010 0.000000341 -0.000000420 47 1 0.000000030 0.000000407 -0.000000481 48 1 0.000000104 0.000000582 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000062 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= -1.82D-12 DEPred=-1.01D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.46762138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.247466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003624 10.810995 2.800691 3 9 0 2.378675 9.373276 -0.043547 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113431 11.198614 5.093698 6 7 0 2.112952 10.926795 5.956979 7 7 0 2.706343 12.604617 4.562060 8 7 0 -0.487935 7.381318 6.489935 9 7 0 3.762717 4.214041 11.975190 10 6 0 3.041602 11.794651 5.598165 11 6 0 1.484734 12.195778 4.270858 12 6 0 -0.111028 10.433435 5.112739 13 6 0 -0.055894 9.193769 4.179898 14 6 0 -1.351453 8.339808 4.376194 15 6 0 -1.360911 7.115044 3.454440 16 6 0 -1.473501 7.892419 5.806013 17 6 0 -2.183346 7.278046 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694993 11.263835 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114488 6.364910 10.059888 22 6 0 0.815808 5.791389 10.910030 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268827 5.362963 9.014394 25 6 0 1.328936 5.935821 8.172664 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295838 1.972494 28 6 0 1.292582 9.728440 0.660359 29 6 0 0.325409 10.512469 0.051782 30 6 0 -0.793241 10.871530 0.796049 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848194 6.108828 33 1 0 0.841450 12.588982 3.495913 34 1 0 0.910508 7.991739 5.326742 35 1 0 -2.211840 8.971964 4.139199 36 1 0 -2.733399 7.070411 8.955202 37 1 0 -1.028054 6.773252 10.479550 38 1 0 0.624549 5.739786 11.976431 39 1 0 3.197543 4.971948 8.612792 40 1 0 1.520119 5.990028 7.106798 41 1 0 1.956572 8.684915 2.416840 42 1 0 0.447546 10.832049 -0.976961 43 1 0 -1.582531 11.482809 0.372538 44 1 0 -0.939798 11.085925 4.832628 45 1 0 -0.256294 10.108691 6.144611 46 1 0 -0.477090 6.499360 3.636594 47 1 0 -2.252749 6.509401 3.634599 48 1 0 -1.361433 7.422667 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790534 0.000000 5 N 5.437634 3.888979 5.596784 2.839467 0.000000 6 N 5.918185 5.188619 6.204059 3.084476 1.348401 7 N 7.623487 5.338847 5.635650 4.481763 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368707 9 N 9.343695 12.686288 13.152312 9.015062 10.156668 10 C 7.200607 5.852157 6.175066 4.054932 2.080287 11 C 6.592685 4.030838 5.232565 3.793906 1.345090 12 C 4.083428 3.011650 5.823215 2.419771 1.444009 13 C 4.031020 2.882930 4.878200 1.401640 2.494345 14 C 2.844876 3.002382 5.875034 2.436860 3.842296 15 C 3.713121 3.807955 5.596429 2.953837 5.048275 16 C 1.735385 4.222686 7.158879 2.932895 4.257996 17 C 1.713459 6.328853 9.522844 4.978926 5.913622 18 C 2.540977 6.344315 8.776016 4.075629 5.330353 19 C 8.184338 11.569831 12.251699 7.980689 9.156942 20 C 3.980199 7.628679 9.475723 4.753259 6.040098 21 C 4.696306 8.719659 10.832614 6.077264 7.038148 22 C 6.070202 9.945201 11.629846 6.963839 7.947100 23 C 6.760150 10.211670 11.211531 6.766889 7.989238 24 C 6.292577 9.302956 9.906612 5.608473 7.124719 25 C 4.977728 7.983194 8.967953 4.470120 6.101104 26 C 5.258972 2.373200 3.623438 2.355922 3.014538 27 C 6.417998 3.622421 2.346361 2.645978 3.656092 28 C 7.587220 4.076508 1.342097 4.031136 4.674185 29 C 7.832237 3.615248 2.350053 4.943556 5.149048 30 C 6.917966 2.342494 3.607040 4.794257 4.712978 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927349 6.825352 4.780879 3.122297 33 H 6.780891 3.426225 5.023107 4.279748 2.135418 34 H 4.107566 4.777165 5.736215 0.976541 3.221729 35 H 2.841471 2.284073 6.223282 3.354712 4.114179 36 H 2.448494 7.238960 10.602545 6.042805 6.837497 37 H 4.420316 8.730405 11.362284 6.580481 7.292269 38 H 6.767611 10.808268 12.679080 7.986241 8.798285 39 H 7.118225 9.743055 9.745483 5.795153 7.449760 40 H 4.921010 7.362136 7.956815 3.617925 5.598869 41 H 6.556372 4.511176 2.589501 2.246680 3.767643 42 H 8.865997 4.503258 2.593943 5.987686 6.118061 43 H 7.358194 2.554326 4.507151 5.763673 5.444109 44 H 4.150895 2.309996 6.141866 3.358601 2.072825 45 H 3.490247 3.837733 6.765885 2.723381 2.041690 46 H 4.206331 4.649649 5.473411 2.616821 5.170677 47 H 3.463859 4.388756 6.571197 3.937273 5.953895 48 H 4.608617 3.471175 4.877804 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165241 11.245985 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932376 0.000000 11 C 2.201813 1.320710 5.656390 11.324931 2.084822 12 C 2.429451 3.599286 3.369591 10.038924 3.468086 13 C 3.296254 4.405665 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169735 10.357150 6.773212 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012183 8.027281 2.305312 7.756420 7.328325 18 C 5.224955 7.352869 1.377458 6.859068 6.529217 19 C 8.230968 10.370657 6.482978 1.162281 9.083437 20 C 5.612496 7.850210 2.461056 5.390269 6.832285 21 C 6.527338 8.781637 3.730565 4.829838 7.703893 22 C 7.251737 9.502154 4.874922 3.508114 8.319209 23 C 7.175275 9.381411 5.086049 2.591316 8.147593 24 C 6.350456 8.512123 4.248104 3.509707 7.323552 25 C 5.516680 7.707565 2.867414 4.831875 6.624739 26 C 4.029918 4.367325 4.424534 11.343391 4.657605 27 C 4.405124 4.470041 5.182394 11.512821 4.780406 28 C 5.492108 5.049197 6.531705 12.827141 5.631184 29 C 6.183715 5.512580 7.205238 13.915924 6.307461 30 C 5.923193 5.425266 6.685441 13.785938 6.214378 31 C 4.914952 4.873030 5.359981 12.565630 5.439402 32 H 2.099875 2.149909 6.339071 9.630570 1.081780 33 H 3.230546 2.148194 6.152332 12.270760 3.145011 34 H 3.233824 5.008833 1.918665 8.161369 4.367765 35 H 5.082275 6.128907 3.320838 10.942391 6.139609 36 H 6.880999 8.917282 3.349076 7.712243 8.181612 37 H 6.897208 9.108635 4.071671 5.633648 8.099658 38 H 8.084194 10.316621 5.833857 3.489412 9.120626 39 H 6.609832 8.654903 4.888184 3.492787 7.460668 40 H 5.103449 7.185792 2.519621 5.646646 6.187449 41 H 4.193216 4.530804 4.925960 10.705742 4.579146 42 H 7.131765 6.238983 8.278719 14.917995 7.133583 43 H 6.719503 6.099589 7.445999 14.697897 6.984771 44 H 3.257111 3.959038 4.083498 10.970534 4.115810 45 H 2.513529 4.184655 2.758889 9.213848 3.743953 46 H 5.629803 6.947294 2.986556 9.629684 6.653500 47 H 6.630699 7.912297 3.468105 10.536601 7.734314 48 H 6.079521 6.931704 4.176627 11.319182 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204866 4.782275 4.812770 3.912264 4.670022 18 C 6.663252 4.379518 4.266004 3.667915 4.343602 19 C 10.363281 8.961950 8.923803 8.915196 9.256444 20 C 7.376894 5.359683 5.278817 4.930376 5.474305 21 C 8.370747 6.405248 6.525347 6.142857 6.763743 22 C 9.248907 7.484398 7.591491 7.340469 7.878832 23 C 9.245326 7.672717 7.624177 7.538423 7.927538 24 C 8.354836 6.826148 6.591794 6.594007 6.867159 25 C 7.378037 5.627182 5.336119 5.232287 5.557651 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532266 3.619929 3.662257 28 C 4.377257 4.721316 3.806759 4.767247 4.655937 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360860 4.392169 3.848246 4.420254 4.636860 31 C 3.670338 3.108357 2.562046 3.123347 3.615402 32 H 3.129562 4.454551 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577783 4.862016 5.900517 34 H 4.372479 2.655412 1.921994 2.478137 3.071393 35 H 4.906626 2.738081 2.167708 1.093643 2.154328 36 H 8.124353 5.740320 5.872069 4.948581 5.669577 37 H 8.617758 6.560528 6.818329 6.309488 7.041292 38 H 10.089381 8.347556 8.554468 8.272141 8.857637 39 H 8.600571 7.281817 6.932472 7.069980 7.209783 40 H 6.823132 5.136222 4.616764 4.606907 4.785991 41 H 3.998271 3.821015 2.723476 3.860206 3.814026 42 H 5.520427 6.128241 5.434207 6.172837 6.060029 43 H 5.011321 5.073067 4.697480 5.095204 5.350196 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288327 6.759538 27 C 4.869350 7.232396 6.549339 10.522925 7.366383 28 C 6.123719 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983548 8.547985 12.907243 9.543146 30 C 5.868354 8.212474 7.959489 12.726237 9.090408 31 C 4.526732 6.850623 6.606919 11.485195 7.761884 32 H 6.755057 7.924995 7.037807 8.875319 7.129677 33 H 5.723046 7.621169 7.213010 11.279476 8.074448 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886710 7.129846 6.270822 9.758843 6.901165 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513481 8.772835 8.661212 13.620065 9.866844 44 H 3.380946 5.136994 5.004855 9.877484 6.125031 45 H 2.551098 3.918058 3.530352 8.123079 4.475495 46 H 2.764023 4.794089 4.184387 8.566095 5.079599 47 H 2.689796 4.480945 4.392633 9.427242 5.577713 48 H 3.434259 5.704081 5.399929 10.234577 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033079 9.074311 9.028010 7.919007 6.708069 27 C 8.699078 9.606972 9.361174 8.138779 7.053636 28 C 10.081881 10.990152 10.720334 9.476304 8.415463 29 C 10.842414 11.850344 11.706966 10.517732 9.375581 30 C 10.324197 11.431950 11.451329 10.356725 9.125750 31 C 8.970246 10.101700 10.182174 9.139720 7.877102 32 H 7.909171 8.356783 8.081535 7.312723 6.805650 33 H 9.096079 10.058681 10.111658 9.203607 8.147036 34 H 5.108802 6.001968 5.846328 4.728030 3.535697 35 H 6.800749 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251539 9.044784 8.667690 7.393279 6.409443 42 H 11.919868 12.916827 12.744684 11.534952 10.414679 43 H 11.054085 12.214051 12.316565 11.267969 10.004383 44 H 7.091782 8.249187 8.559227 7.780407 6.544201 45 H 5.418986 6.519028 6.815092 6.093753 4.902938 46 H 6.434925 7.421299 7.300131 6.144281 4.914798 47 H 6.773284 7.928649 8.083769 7.120475 5.809604 48 H 7.826722 8.928719 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615758 6.440150 7.206162 7.217678 33 H 3.136264 3.644275 4.052972 4.054657 3.593205 34 H 3.193805 3.608974 4.993720 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294992 8.308513 9.595731 10.023719 9.207848 37 H 8.336914 9.143976 10.513562 11.160284 10.517661 38 H 10.053604 10.631728 12.017034 12.847772 12.383289 39 H 8.141666 8.176612 9.460142 10.594217 10.575107 40 H 5.886773 6.115931 7.455472 8.464813 8.306999 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044924 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004869 4.723963 5.637171 5.958862 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479191 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431993 4.999034 4.948873 0.000000 35 H 2.827373 7.117697 4.776946 3.481402 0.000000 36 H 7.848139 8.728328 8.546227 5.224234 5.204019 37 H 9.140586 8.371193 9.278412 5.638631 6.814377 38 H 11.037126 9.115536 10.903106 7.026481 8.939480 39 H 9.435240 7.361152 9.473797 5.014757 8.079270 40 H 7.117518 6.436843 7.552832 2.747193 5.623710 41 H 3.368710 5.271360 4.201146 3.168954 4.519356 42 H 3.389585 7.988528 4.821677 6.929528 6.058658 43 H 2.135534 8.008342 4.105456 6.553392 4.570350 44 H 2.801733 5.152644 2.686789 3.638924 2.562765 45 H 4.102390 4.592397 3.791106 2.551827 3.022910 46 H 4.247163 7.396652 6.232321 2.647494 3.061983 47 H 4.426494 8.581573 6.823094 3.881607 2.514063 48 H 3.065146 7.872434 5.721160 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.708949 2.457602 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206864 8.807368 10.091276 7.329117 5.426657 42 H 11.086757 12.243482 13.919512 11.570074 9.483814 43 H 9.718840 11.164186 13.134072 11.538726 9.227531 44 H 6.028015 7.105959 9.058825 8.293850 6.098459 45 H 4.823547 5.523808 7.339846 6.663861 4.587465 46 H 5.805567 6.870562 8.446505 6.371692 4.036158 47 H 5.371645 6.958652 8.857613 7.540017 5.153683 48 H 6.700746 8.106604 9.918250 8.081835 5.696879 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978336 4.523607 0.000000 45 H 4.562914 7.192734 6.079796 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400701 47 H 4.892258 6.873381 5.985401 4.909551 4.820880 48 H 3.550006 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897655188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2742 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3103 757. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000238 -0.000000024 2 9 0.000000062 0.000000601 0.000000283 3 9 0.000000191 0.000001004 0.000000295 4 8 0.000000064 0.000000225 -0.000000339 5 7 -0.000000127 -0.000000128 0.000000525 6 7 0.000000055 -0.000000036 0.000000744 7 7 0.000000046 0.000000087 0.000000879 8 7 0.000000068 -0.000000185 -0.000000345 9 7 -0.000000421 -0.000001257 -0.000000659 10 6 0.000000112 -0.000000171 0.000000487 11 6 0.000000254 0.000000323 0.000000836 12 6 0.000000333 0.000000084 0.000000247 13 6 0.000000171 0.000000397 0.000000232 14 6 0.000000105 0.000000050 -0.000000158 15 6 -0.000000012 0.000000425 -0.000000271 16 6 -0.000000201 -0.000000051 -0.000000246 17 6 -0.000000162 -0.000000312 -0.000000501 18 6 -0.000000318 -0.000000456 -0.000000028 19 6 -0.000000366 -0.000001150 -0.000000645 20 6 -0.000000217 -0.000000542 -0.000000454 21 6 -0.000000269 -0.000000828 -0.000000465 22 6 -0.000000202 -0.000001047 -0.000000550 23 6 -0.000000337 -0.000000936 -0.000000396 24 6 -0.000000330 -0.000000673 -0.000000516 25 6 -0.000000131 -0.000000562 -0.000000410 26 6 0.000000283 0.000000448 0.000000223 27 6 0.000000238 0.000000564 0.000000162 28 6 0.000000191 0.000000911 0.000000122 29 6 0.000000363 0.000000976 0.000000438 30 6 0.000000296 0.000000860 0.000000405 31 6 0.000000099 0.000000734 0.000000060 32 1 0.000000029 -0.000000216 0.000000772 33 1 0.000000171 0.000000381 0.000000779 34 1 -0.000000048 -0.000000102 0.000000178 35 1 0.000000087 0.000000350 -0.000000016 36 1 -0.000000139 -0.000000584 -0.000000440 37 1 -0.000000261 -0.000000869 -0.000000378 38 1 -0.000000358 -0.000001194 -0.000000510 39 1 -0.000000222 -0.000000665 -0.000000517 40 1 -0.000000131 -0.000000348 -0.000000450 41 1 0.000000140 0.000000518 0.000000165 42 1 0.000000353 0.000001172 0.000000471 43 1 0.000000298 0.000000981 0.000000467 44 1 0.000000105 0.000000137 0.000000417 45 1 -0.000000047 -0.000000066 0.000000339 46 1 0.000000079 0.000000378 -0.000000402 47 1 0.000000039 0.000000387 -0.000000501 48 1 0.000000118 0.000000619 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000063 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.82D-12 DEPred=-1.25D-11 R=-1.46D-01 Trust test=-1.46D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.42068595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 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3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.187585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974932 6.691587 2 9 0 -2.003627 10.810989 2.800685 3 9 0 2.378691 9.373290 -0.043534 4 8 0 1.081966 8.428586 4.470359 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112954 10.926786 5.956971 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762721 4.214045 11.975183 10 6 0 3.041599 11.794648 5.598156 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111031 10.433429 5.112743 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339802 4.376191 15 6 0 -1.360908 7.115040 3.454435 16 6 0 -1.473505 7.892412 5.806010 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979420 4.694996 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114474 6.364940 10.059889 22 6 0 0.815824 5.791420 10.910031 23 6 0 2.015230 5.285476 10.389866 24 6 0 2.268813 5.362935 9.014385 25 6 0 1.328921 5.935792 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972501 28 6 0 1.292593 9.728448 0.660367 29 6 0 0.325421 10.512475 0.051787 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993763 11.848187 6.108809 33 1 0 0.841422 12.589001 3.495940 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211842 8.971959 4.139195 36 1 0 -2.733397 7.070414 8.955204 37 1 0 -1.028028 6.773307 10.479554 38 1 0 0.624577 5.739842 11.976436 39 1 0 3.197518 4.971897 8.612780 40 1 0 1.520092 5.989976 7.106786 41 1 0 1.956578 8.684923 2.416851 42 1 0 0.447563 10.832058 -0.976953 43 1 0 -1.582524 11.482808 0.372536 44 1 0 -0.939804 11.085917 4.832633 45 1 0 -0.256299 10.108684 6.144615 46 1 0 -0.477084 6.499360 3.636589 47 1 0 -2.252744 6.509393 3.634593 48 1 0 -1.361430 7.422665 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437629 3.888983 5.596777 2.839472 0.000000 6 N 5.918187 5.188622 6.204033 3.084470 1.348401 7 N 7.623482 5.338844 5.635639 4.481771 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368708 9 N 9.343694 12.686286 13.152297 9.015054 10.156660 10 C 7.200607 5.852156 6.175037 4.054931 2.080286 11 C 6.592676 4.030838 5.232570 3.793919 1.345090 12 C 4.083423 3.011658 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222688 7.158881 2.932896 4.257998 17 C 1.713459 6.328853 9.522844 4.978924 5.913614 18 C 2.540977 6.344315 8.776013 4.075626 5.330348 19 C 8.184337 11.569829 12.251685 7.980682 9.156934 20 C 3.980199 7.628678 9.475717 4.753254 6.040091 21 C 4.696307 8.719650 10.832599 6.077249 7.038120 22 C 6.070202 9.945193 11.629830 6.963825 7.947073 23 C 6.760149 10.211669 11.211519 6.766882 7.989230 24 C 6.292575 9.302961 9.906609 5.608475 7.124732 25 C 4.977726 7.983201 8.967953 4.470125 6.101121 26 C 5.258973 2.373201 3.623438 2.355922 3.014537 27 C 6.418000 3.622422 2.346361 2.645976 3.656087 28 C 7.587224 4.076509 1.342097 4.031134 4.674180 29 C 7.832241 3.615248 2.350053 4.943554 5.149043 30 C 6.917970 2.342494 3.607040 4.794256 4.712977 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927348 6.825313 4.780873 3.122297 33 H 6.780878 3.426224 5.023134 4.279767 2.135418 34 H 4.107566 4.777169 5.736213 0.976541 3.221733 35 H 2.841473 2.284074 6.223285 3.354712 4.114178 36 H 2.448495 7.238961 10.602545 6.042802 6.837488 37 H 4.420317 8.730389 11.362263 6.580460 7.292224 38 H 6.767612 10.808255 12.679059 7.986222 8.798248 39 H 7.118222 9.743066 9.745486 5.795163 7.449788 40 H 4.921007 7.362150 7.956826 3.617944 5.598909 41 H 6.556372 4.511176 2.589502 2.246675 3.767637 42 H 8.866002 4.503258 2.593942 5.987683 6.118056 43 H 7.358198 2.554325 4.507150 5.763673 5.444108 44 H 4.150886 2.310004 6.141865 3.358601 2.072824 45 H 3.490241 3.837741 6.765882 2.723383 2.041690 46 H 4.206339 4.649646 5.473411 2.616815 5.170675 47 H 3.463869 4.388757 6.571203 3.937270 5.953896 48 H 4.608623 3.471171 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165233 11.245984 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932373 0.000000 11 C 2.201813 1.320710 5.656393 11.324926 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296248 4.405666 2.967810 10.007292 4.286084 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012182 8.027275 2.305312 7.756419 7.328323 18 C 5.224955 7.352867 1.377459 6.859067 6.529218 19 C 8.230961 10.370655 6.482976 1.162281 9.083435 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527313 8.781610 3.730562 4.829838 7.703869 22 C 7.251713 9.502129 4.874919 3.508114 8.319185 23 C 7.175269 9.381410 5.086048 2.591316 8.147591 24 C 6.350473 8.512148 4.248104 3.509706 7.323575 25 C 5.516701 7.707592 2.867415 4.831874 6.624765 26 C 4.029908 4.367321 4.424533 11.343382 4.657593 27 C 4.405105 4.470036 5.182392 11.512810 4.780386 28 C 5.492087 5.049187 6.531704 12.827129 5.631160 29 C 6.183698 5.512568 7.205237 13.915913 6.307439 30 C 5.923183 5.425257 6.685440 13.785930 6.214364 31 C 4.914947 4.873025 5.359981 12.565623 5.439393 32 H 2.099875 2.149909 6.339076 9.630568 1.081780 33 H 3.230547 2.148194 6.152334 12.270756 3.145010 34 H 3.233822 5.008841 1.918664 8.161361 4.367767 35 H 5.082275 6.128905 3.320837 10.942388 6.139608 36 H 6.880997 8.917273 3.349076 7.712242 8.181610 37 H 6.897167 9.108587 4.071665 5.633649 8.099615 38 H 8.084158 10.316581 5.833854 3.489413 9.120588 39 H 6.609864 8.654948 4.888185 3.492786 7.460710 40 H 5.103494 7.185844 2.519625 5.646646 6.187501 41 H 4.193192 4.530800 4.925957 10.705728 4.579123 42 H 7.131747 6.238970 8.278718 14.917983 7.133559 43 H 6.719497 6.099579 7.445999 14.697890 6.984759 44 H 3.257114 3.959034 4.083494 10.970523 4.115810 45 H 2.513536 4.184656 2.758888 9.213838 3.743958 46 H 5.629793 6.947294 2.986555 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363276 8.961940 8.923796 8.915193 9.256441 20 C 7.376889 5.359674 5.278811 4.930374 5.474305 21 C 8.370718 6.405222 6.525332 6.142852 6.763747 22 C 9.248881 7.484374 7.591476 7.340464 7.878835 23 C 9.245321 7.672707 7.624170 7.538420 7.927536 24 C 8.354856 6.826153 6.591796 6.594006 6.867152 25 C 7.378059 5.627190 5.336123 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581057 2.532266 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655940 29 C 4.688090 5.080356 4.350369 5.121805 5.095516 30 C 4.360861 4.392172 3.848247 4.420256 4.636861 31 C 3.670340 3.108361 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617709 6.560490 6.818306 6.309481 7.041299 38 H 10.089341 8.347524 8.554449 8.272135 8.857641 39 H 8.600609 7.281832 6.932481 7.069981 7.209773 40 H 6.823179 5.136248 4.616780 4.606909 4.785979 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095206 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759534 27 C 4.869351 7.232394 6.549336 10.522914 7.366378 28 C 6.123721 8.524807 7.901936 11.858096 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850623 6.606918 11.485189 7.761881 32 H 6.755062 7.924997 7.037810 8.875318 7.129680 33 H 5.723046 7.621154 7.213003 11.279471 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886711 7.129843 6.270818 9.758830 6.901157 42 H 7.638102 10.050520 9.624704 13.925179 10.613747 43 H 6.513483 8.772837 8.661212 13.620059 9.866842 44 H 3.380942 5.136982 5.004846 9.877473 6.125021 45 H 2.551099 3.918048 3.530344 8.123069 4.475485 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074298 9.028003 7.919009 6.708073 27 C 8.699063 9.606956 9.361165 8.138779 7.053638 28 C 10.081867 10.990137 10.720324 9.476303 8.415464 29 C 10.842401 11.850330 11.706958 10.517732 9.375583 30 C 10.324185 11.431938 11.451323 10.356726 9.125753 31 C 8.970234 10.101688 10.182169 9.139723 7.877106 32 H 7.909149 8.356761 8.081536 7.312750 6.805679 33 H 9.096049 10.058654 10.111653 9.203625 8.147056 34 H 5.108788 6.001954 5.846321 4.728031 3.535702 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251522 9.044766 8.667679 7.393277 6.409444 42 H 11.919854 12.916813 12.744675 11.534951 10.414680 43 H 11.054074 12.214040 12.316560 11.267971 10.004387 44 H 7.091756 8.249163 8.559216 7.780410 6.544208 45 H 5.418958 6.519003 6.815082 6.093759 4.902948 46 H 6.434931 7.421304 7.300130 6.144273 4.914790 47 H 6.773293 7.928656 8.083767 7.120463 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615731 6.440118 7.206134 7.217659 33 H 3.136280 3.644299 4.052998 4.054676 3.593217 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294990 8.308512 9.595731 10.023721 9.207850 37 H 8.336893 9.143955 10.513542 11.160265 10.517643 38 H 10.053586 10.631707 12.017014 12.847753 12.383272 39 H 8.141674 8.176618 9.460147 10.594222 10.575114 40 H 5.886787 6.115944 7.455484 8.464824 8.307011 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486916 5.711446 6.133840 5.429308 46 H 3.321228 3.652120 4.734624 5.440580 5.223455 47 H 4.004871 4.723967 5.637176 5.958868 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948887 0.000000 35 H 2.827374 7.117696 4.776944 3.481403 0.000000 36 H 7.848139 8.728331 8.546209 5.224231 5.204021 37 H 9.140568 8.371152 9.278362 5.638611 6.814370 38 H 11.037110 9.115500 10.903065 7.026463 8.939474 39 H 9.435249 7.361198 9.473833 5.014765 8.079271 40 H 7.117532 6.436897 7.552876 2.747213 5.623713 41 H 3.368710 5.271329 4.201171 3.168951 4.519357 42 H 3.389584 7.988497 4.821695 6.929527 6.058661 43 H 2.135534 8.008327 4.105463 6.553393 4.570352 44 H 2.801738 5.152646 2.686778 3.638923 2.562763 45 H 4.102395 4.592404 3.791101 2.551828 3.022913 46 H 4.247160 7.396640 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881605 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807345 10.091253 7.329122 5.426670 42 H 11.086758 12.243463 13.919493 11.570079 9.483824 43 H 9.718843 11.164169 13.134056 11.538734 9.227543 44 H 6.028003 7.105920 9.058792 8.293864 6.098481 45 H 4.823537 5.523767 7.339813 6.663878 4.587493 46 H 5.805576 6.870571 8.446512 6.371681 4.036143 47 H 5.371654 6.958669 8.857625 7.539999 5.153660 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523613 0.000000 45 H 4.562910 7.192734 6.079801 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873387 5.985405 4.909551 4.820882 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901076491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000025 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000090 -0.000000398 2 9 0.000000277 0.000000494 0.000000354 3 9 0.000000340 0.000000933 0.000000211 4 8 0.000000013 0.000000066 0.000000382 5 7 0.000000202 0.000000171 0.000000574 6 7 0.000000081 -0.000000247 0.000000342 7 7 0.000000227 0.000000065 0.000000910 8 7 -0.000000128 -0.000000179 -0.000000163 9 7 -0.000000374 -0.000001312 -0.000000624 10 6 0.000000029 0.000000038 0.000000875 11 6 0.000000092 0.000000136 0.000000597 12 6 -0.000000162 0.000000047 0.000000396 13 6 0.000000011 0.000000076 0.000000016 14 6 0.000000007 0.000000425 -0.000000084 15 6 0.000000105 0.000000406 -0.000000393 16 6 0.000000111 0.000000027 -0.000000188 17 6 -0.000000161 -0.000000494 -0.000000227 18 6 -0.000000074 -0.000000344 -0.000000540 19 6 -0.000000333 -0.000001132 -0.000000534 20 6 -0.000000190 -0.000000629 -0.000000301 21 6 -0.000000271 -0.000000839 -0.000000370 22 6 -0.000000427 -0.000000981 -0.000000432 23 6 -0.000000249 -0.000000975 -0.000000607 24 6 -0.000000135 -0.000000738 -0.000000484 25 6 -0.000000210 -0.000000499 -0.000000483 26 6 0.000000019 0.000000582 0.000000160 27 6 0.000000158 0.000000666 0.000000163 28 6 0.000000273 0.000000831 0.000000397 29 6 0.000000224 0.000001015 0.000000311 30 6 0.000000258 0.000000903 0.000000363 31 6 0.000000255 0.000000602 0.000000494 32 1 0.000000046 -0.000000212 0.000000777 33 1 0.000000178 0.000000334 0.000000754 34 1 0.000000030 0.000000149 -0.000000345 35 1 0.000000048 0.000000283 -0.000000053 36 1 -0.000000208 -0.000000553 -0.000000405 37 1 -0.000000255 -0.000000915 -0.000000401 38 1 -0.000000360 -0.000001218 -0.000000486 39 1 -0.000000232 -0.000000646 -0.000000539 40 1 -0.000000147 -0.000000320 -0.000000394 41 1 0.000000140 0.000000529 0.000000049 42 1 0.000000339 0.000001199 0.000000398 43 1 0.000000303 0.000000989 0.000000459 44 1 0.000000063 0.000000167 0.000000391 45 1 0.000000037 -0.000000151 0.000000233 46 1 0.000000003 0.000000335 -0.000000411 47 1 0.000000028 0.000000413 -0.000000474 48 1 0.000000104 0.000000593 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000055 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.73D-12 DEPred=-1.19D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.61744117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -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 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.675850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003625 10.810993 2.800691 3 9 0 2.378679 9.373283 -0.043544 4 8 0 1.081968 8.428589 4.470358 5 7 0 1.113428 11.198614 5.093699 6 7 0 2.112954 10.926791 5.956975 7 7 0 2.706337 12.604621 4.562062 8 7 0 -0.487936 7.381315 6.489933 9 7 0 3.762717 4.214042 11.975190 10 6 0 3.041601 11.794650 5.598161 11 6 0 1.484728 12.195782 4.270863 12 6 0 -0.111029 10.433432 5.112740 13 6 0 -0.055894 9.193767 4.179898 14 6 0 -1.351453 8.339806 4.376192 15 6 0 -1.360909 7.115042 3.454438 16 6 0 -1.473501 7.892417 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979417 4.694994 11.263835 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114483 6.364921 10.059889 22 6 0 0.815813 5.791401 10.910032 23 6 0 2.015229 5.285474 10.389870 24 6 0 2.268821 5.362952 9.014392 25 6 0 1.328930 5.935809 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180765 9.295840 1.972495 28 6 0 1.292585 9.728444 0.660361 29 6 0 0.325412 10.512473 0.051784 30 6 0 -0.793240 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993761 11.848192 6.108820 33 1 0 0.841440 12.588989 3.495923 34 1 0 0.910508 7.991737 5.326742 35 1 0 -2.211840 8.971962 4.139197 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028045 6.773274 10.479551 38 1 0 0.624559 5.739808 11.976434 39 1 0 3.197533 4.971928 8.612789 40 1 0 1.520109 5.990008 7.106794 41 1 0 1.956574 8.684918 2.416842 42 1 0 0.447550 10.832054 -0.976958 43 1 0 -1.582530 11.482810 0.372540 44 1 0 -0.939800 11.085921 4.832629 45 1 0 -0.256295 10.108688 6.144612 46 1 0 -0.477087 6.499359 3.636593 47 1 0 -2.252747 6.509398 3.634597 48 1 0 -1.361430 7.422665 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790534 0.000000 5 N 5.437633 3.888979 5.596782 2.839469 0.000000 6 N 5.918186 5.188618 6.204050 3.084474 1.348401 7 N 7.623485 5.338845 5.635647 4.481766 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368707 9 N 9.343695 12.686287 13.152311 9.015061 10.156667 10 C 7.200607 5.852156 6.175057 4.054932 2.080286 11 C 6.592681 4.030837 5.232567 3.793911 1.345090 12 C 4.083426 3.011651 5.823215 2.419771 1.444008 13 C 4.031020 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713123 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328851 9.522845 4.978926 5.913620 18 C 2.540977 6.344313 8.776017 4.075629 5.330351 19 C 8.184338 11.569830 12.251698 7.980688 9.156941 20 C 3.980199 7.628677 9.475723 4.753258 6.040096 21 C 4.696307 8.719654 10.832611 6.077259 7.038138 22 C 6.070202 9.945197 11.629843 6.963835 7.947091 23 C 6.760150 10.211669 11.211531 6.766888 7.989236 24 C 6.292576 9.302958 9.906616 5.608475 7.124725 25 C 4.977727 7.983196 8.967957 4.470123 6.101112 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645978 3.656091 28 C 7.587221 4.076508 1.342097 4.031136 4.674183 29 C 7.832237 3.615248 2.350053 4.943556 5.149046 30 C 6.917966 2.342494 3.607040 4.794257 4.712977 31 C 5.597732 1.353304 4.065544 3.683143 3.682950 32 H 7.984183 6.927347 6.825339 4.780877 3.122297 33 H 6.780886 3.426224 5.023116 4.279755 2.135418 34 H 4.107567 4.777165 5.736216 0.976541 3.221730 35 H 2.841472 2.284072 6.223283 3.354712 4.114178 36 H 2.448494 7.238958 10.602546 6.042805 6.837494 37 H 4.420316 8.730397 11.362278 6.580473 7.292252 38 H 6.767612 10.808262 12.679075 7.986235 8.798272 39 H 7.118224 9.743060 9.745489 5.795159 7.449772 40 H 4.921009 7.362141 7.956823 3.617934 5.598886 41 H 6.556373 4.511176 2.589502 2.246680 3.767642 42 H 8.865998 4.503258 2.593942 5.987686 6.118059 43 H 7.358194 2.554326 4.507151 5.763673 5.444108 44 H 4.150891 2.309996 6.141865 3.358601 2.072825 45 H 3.490245 3.837734 6.765884 2.723382 2.041690 46 H 4.206333 4.649648 5.473413 2.616820 5.170676 47 H 3.463862 4.388756 6.571200 3.937272 5.953895 48 H 4.608619 3.471175 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165240 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932377 0.000000 11 C 2.201813 1.320710 5.656392 11.324931 2.084822 12 C 2.429451 3.599285 3.369590 10.038921 3.468086 13 C 3.296251 4.405666 2.967811 10.007298 4.286086 14 C 4.603638 5.889724 2.476341 10.045965 5.720846 15 C 5.732351 6.921329 3.169735 10.357150 6.773210 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012183 8.027279 2.305312 7.756420 7.328325 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230967 10.370658 6.482978 1.162281 9.083438 20 C 5.612496 7.850210 2.461056 5.390269 6.832286 21 C 6.527330 8.781628 3.730564 4.829838 7.703885 22 C 7.251729 9.502146 4.874921 3.508114 8.319201 23 C 7.175274 9.381412 5.086049 2.591316 8.147594 24 C 6.350464 8.512135 4.248104 3.509707 7.323562 25 C 5.516689 7.707577 2.867415 4.831875 6.624750 26 C 4.029914 4.367324 4.424534 11.343389 4.657601 27 C 4.405117 4.470040 5.182395 11.512821 4.780399 28 C 5.492100 5.049194 6.531706 12.827141 5.631176 29 C 6.183709 5.512576 7.205238 13.915923 6.307453 30 C 5.923188 5.425263 6.685441 13.785937 6.214372 31 C 4.914949 4.873028 5.359981 12.565629 5.439398 32 H 2.099875 2.149909 6.339072 9.630572 1.081780 33 H 3.230547 2.148194 6.152333 12.270761 3.145011 34 H 3.233823 5.008836 1.918665 8.161368 4.367765 35 H 5.082275 6.128906 3.320838 10.942391 6.139608 36 H 6.880999 8.917279 3.349076 7.712243 8.181612 37 H 6.897193 9.108617 4.071668 5.633649 8.099643 38 H 8.084182 10.316607 5.833856 3.489412 9.120612 39 H 6.609846 8.654922 4.888185 3.492787 7.460686 40 H 5.103467 7.185813 2.519623 5.646646 6.187470 41 H 4.193208 4.530804 4.925960 10.705741 4.579139 42 H 7.131759 6.238979 8.278720 14.917994 7.133575 43 H 6.719500 6.099585 7.445999 14.697896 6.984766 44 H 3.257112 3.959036 4.083497 10.970531 4.115810 45 H 2.513532 4.184655 2.758888 9.213845 3.743955 46 H 5.629799 6.947295 2.986556 9.629684 6.653497 47 H 6.630697 7.912297 3.468104 10.536600 7.734313 48 H 6.079518 6.931704 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812769 3.912265 4.670024 18 C 6.663251 4.379516 4.266003 3.667915 4.343603 19 C 10.363281 8.961948 8.923802 8.915196 9.256444 20 C 7.376893 5.359680 5.278816 4.930376 5.474306 21 C 8.370737 6.405238 6.525342 6.142855 6.763745 22 C 9.248898 7.484389 7.591486 7.340468 7.878834 23 C 9.245325 7.672715 7.624176 7.538422 7.927538 24 C 8.354845 6.826151 6.591796 6.594008 6.867157 25 C 7.378047 5.627186 5.336121 5.232288 5.557650 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712755 3.581059 2.532266 3.619929 3.662258 28 C 4.377259 4.721315 3.806759 4.767248 4.655938 29 C 4.688088 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392169 3.848246 4.420254 4.636861 31 C 3.670338 3.108358 2.562047 3.123347 3.615402 32 H 3.129562 4.454551 5.212141 6.624355 7.623709 33 H 1.081186 2.857922 3.577787 4.862017 5.900521 34 H 4.372483 2.655411 1.921994 2.478137 3.071393 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124348 5.740317 5.872069 4.948582 5.669579 37 H 8.617740 6.560514 6.818321 6.309486 7.041294 38 H 10.089367 8.347544 8.554462 8.272139 8.857639 39 H 8.600587 7.281824 6.932477 7.069981 7.209780 40 H 6.823152 5.136233 4.616772 4.606909 4.785987 41 H 3.998274 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060030 43 H 5.011319 5.073067 4.697480 5.095204 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240981 5.751542 10.288326 6.759538 27 C 4.869350 7.232396 6.549339 10.522924 7.366383 28 C 6.123720 8.524807 7.901938 11.858107 8.746121 29 C 6.573577 8.983548 8.547986 12.907243 9.543145 30 C 5.868354 8.212473 7.959489 12.726235 9.090408 31 C 4.526731 6.850622 6.606919 11.485194 7.761883 32 H 6.755058 7.924996 7.037808 8.875321 7.129679 33 H 5.723046 7.621164 7.213008 11.279476 8.074446 34 H 2.433735 4.182069 3.166857 7.099153 3.777698 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270823 9.758842 6.901165 42 H 7.638100 10.050519 9.624705 13.925189 10.613751 43 H 6.513480 8.772834 8.661211 13.620064 9.866843 44 H 3.380944 5.136990 5.004852 9.877481 6.125028 45 H 2.551098 3.918055 3.530349 8.123076 4.475492 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480947 4.392634 9.427241 5.577713 48 H 3.434259 5.704082 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033075 9.074307 9.028009 7.919010 6.708072 27 C 8.699074 9.606968 9.361173 8.138782 7.053640 28 C 10.081878 10.990149 10.720334 9.476307 8.415467 29 C 10.842411 11.850340 11.706965 10.517735 9.375584 30 C 10.324192 11.431946 11.451328 10.356727 9.125752 31 C 8.970242 10.101696 10.182173 9.139723 7.877104 32 H 7.909164 8.356776 8.081537 7.312735 6.805662 33 H 9.096069 10.058672 10.111658 9.203615 8.147045 34 H 5.108798 6.001964 5.846327 4.728032 3.535701 35 H 6.800747 8.070121 8.398168 7.541141 6.166370 36 H 2.928612 4.249015 5.271977 5.285937 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251536 9.044781 8.667690 7.393282 6.409447 42 H 11.919864 12.916824 12.744683 11.534955 10.414682 43 H 11.054080 12.214046 12.316564 11.267971 10.004386 44 H 7.091772 8.249178 8.559224 7.780409 6.544205 45 H 5.418976 6.519019 6.815089 6.093756 4.902943 46 H 6.434928 7.421301 7.300131 6.144279 4.914796 47 H 6.773288 7.928653 8.083769 7.120471 5.809600 48 H 7.826723 8.928720 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615749 6.440139 7.206152 7.217671 33 H 3.136270 3.644284 4.052981 4.054664 3.593209 34 H 3.193805 3.608974 4.993721 5.875511 5.632330 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207848 37 H 8.336906 9.143970 10.513556 11.160278 10.517653 38 H 10.053598 10.631722 12.017029 12.847766 12.383283 39 H 8.141671 8.176618 9.460148 10.594222 10.575112 40 H 5.886780 6.115939 7.455480 8.464819 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922815 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948878 0.000000 35 H 2.827372 7.117696 4.776945 3.481402 0.000000 36 H 7.848138 8.728330 8.546221 5.224233 5.204019 37 H 9.140579 8.371178 9.278394 5.638624 6.814374 38 H 11.037120 9.115523 10.903091 7.026475 8.939478 39 H 9.435245 7.361172 9.473813 5.014762 8.079271 40 H 7.117525 6.436865 7.552850 2.747202 5.623711 41 H 3.368710 5.271350 4.201156 3.168955 4.519356 42 H 3.389585 7.988517 4.821683 6.929529 6.058658 43 H 2.135534 8.008336 4.105458 6.553392 4.570350 44 H 2.801733 5.152645 2.686785 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022911 46 H 4.247163 7.396648 6.232326 2.647493 3.061983 47 H 4.426494 8.581571 6.823097 3.881606 2.514064 48 H 3.065147 7.872430 5.721166 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306548 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761954 4.299080 4.957620 2.473512 0.000000 41 H 8.206864 8.807362 10.091271 7.329123 5.426666 42 H 11.086757 12.243475 13.919507 11.570080 9.483820 43 H 9.718840 11.164178 13.134065 11.538731 9.227537 44 H 6.028011 7.105944 9.058813 8.293857 6.098468 45 H 4.823544 5.523793 7.339834 6.663868 4.587476 46 H 5.805570 6.870566 8.446508 6.371689 4.036153 47 H 5.371648 6.958659 8.857618 7.540011 5.153675 48 H 6.700748 8.106606 9.918251 8.081833 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978335 4.523607 0.000000 45 H 4.562914 7.192734 6.079797 1.772981 0.000000 46 H 3.491012 6.396253 6.058946 4.762474 4.400700 47 H 4.892259 6.873383 5.985402 4.909550 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898307584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000197 -0.000000137 2 9 0.000000092 0.000000591 0.000000272 3 9 0.000000217 0.000000990 0.000000279 4 8 0.000000062 0.000000245 -0.000000270 5 7 -0.000000016 -0.000000047 0.000000499 6 7 -0.000000002 -0.000000078 0.000000637 7 7 0.000000088 0.000000104 0.000000869 8 7 0.000000026 -0.000000196 -0.000000281 9 7 -0.000000428 -0.000001255 -0.000000669 10 6 0.000000135 -0.000000120 0.000000579 11 6 0.000000191 0.000000256 0.000000822 12 6 0.000000207 0.000000117 0.000000294 13 6 0.000000099 0.000000336 0.000000181 14 6 0.000000072 0.000000124 -0.000000153 15 6 0.000000016 0.000000404 -0.000000290 16 6 -0.000000177 -0.000000037 -0.000000216 17 6 -0.000000124 -0.000000356 -0.000000434 18 6 -0.000000225 -0.000000425 -0.000000170 19 6 -0.000000241 -0.000001225 -0.000000503 20 6 -0.000000197 -0.000000568 -0.000000439 21 6 -0.000000263 -0.000000820 -0.000000491 22 6 -0.000000343 -0.000000987 -0.000000486 23 6 -0.000000365 -0.000000912 -0.000000508 24 6 -0.000000285 -0.000000680 -0.000000606 25 6 -0.000000205 -0.000000528 -0.000000410 26 6 0.000000255 0.000000454 0.000000243 27 6 0.000000198 0.000000592 0.000000187 28 6 0.000000221 0.000000890 0.000000180 29 6 0.000000330 0.000000987 0.000000421 30 6 0.000000288 0.000000873 0.000000385 31 6 0.000000140 0.000000697 0.000000158 32 1 0.000000054 -0.000000215 0.000000778 33 1 0.000000185 0.000000360 0.000000793 34 1 -0.000000023 -0.000000089 0.000000109 35 1 0.000000075 0.000000315 -0.000000006 36 1 -0.000000168 -0.000000573 -0.000000427 37 1 -0.000000256 -0.000000878 -0.000000370 38 1 -0.000000345 -0.000001200 -0.000000484 39 1 -0.000000209 -0.000000677 -0.000000519 40 1 -0.000000127 -0.000000354 -0.000000426 41 1 0.000000150 0.000000509 0.000000147 42 1 0.000000349 0.000001177 0.000000459 43 1 0.000000300 0.000000981 0.000000463 44 1 0.000000109 0.000000131 0.000000434 45 1 -0.000000014 -0.000000092 0.000000298 46 1 0.000000058 0.000000367 -0.000000407 47 1 0.000000039 0.000000394 -0.000000497 48 1 0.000000115 0.000000619 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000050 Search for a local minimum. Step number 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=-5.68D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.83014054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.000698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974931 6.691586 2 9 0 -2.003628 10.810987 2.800685 3 9 0 2.378694 9.373295 -0.043532 4 8 0 1.081966 8.428585 4.470358 5 7 0 1.113422 11.198613 5.093704 6 7 0 2.112956 10.926784 5.956968 7 7 0 2.706321 12.604630 4.562067 8 7 0 -0.487939 7.381309 6.489930 9 7 0 3.762720 4.214045 11.975185 10 6 0 3.041598 11.794649 5.598153 11 6 0 1.484710 12.195792 4.270875 12 6 0 -0.111032 10.433427 5.112744 13 6 0 -0.055895 9.193764 4.179900 14 6 0 -1.351455 8.339801 4.376190 15 6 0 -1.360906 7.115038 3.454434 16 6 0 -1.473505 7.892410 5.806008 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979419 4.694996 11.263831 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114470 6.364949 10.059890 22 6 0 0.815827 5.791429 10.910033 23 6 0 2.015230 5.285476 10.389867 24 6 0 2.268808 5.362926 9.014384 25 6 0 1.328917 5.935782 8.172655 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180771 9.295844 1.972502 28 6 0 1.292595 9.728451 0.660369 29 6 0 0.325423 10.512478 0.051789 30 6 0 -0.793234 10.871531 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993763 11.848187 6.108804 33 1 0 0.841414 12.589006 3.495946 34 1 0 0.910507 7.991732 5.326742 35 1 0 -2.211842 8.971956 4.139194 36 1 0 -2.733397 7.070415 8.955203 37 1 0 -1.028020 6.773324 10.479555 38 1 0 0.624584 5.739858 11.976438 39 1 0 3.197510 4.971880 8.612778 40 1 0 1.520085 5.989960 7.106784 41 1 0 1.956580 8.684924 2.416851 42 1 0 0.447564 10.832062 -0.976952 43 1 0 -1.582523 11.482809 0.372537 44 1 0 -0.939805 11.085914 4.832635 45 1 0 -0.256299 10.108681 6.144616 46 1 0 -0.477083 6.499358 3.636589 47 1 0 -2.252742 6.509390 3.634591 48 1 0 -1.361428 7.422663 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790531 0.000000 5 N 5.437628 3.888982 5.596776 2.839473 0.000000 6 N 5.918187 5.188621 6.204027 3.084469 1.348401 7 N 7.623480 5.338843 5.635638 4.481774 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368708 9 N 9.343694 12.686286 13.152298 9.015055 10.156660 10 C 7.200607 5.852155 6.175032 4.054931 2.080286 11 C 6.592674 4.030837 5.232572 3.793922 1.345090 12 C 4.083421 3.011658 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713129 3.807954 5.596436 2.953833 5.048275 16 C 1.735386 4.222687 7.158881 2.932896 4.257997 17 C 1.713459 6.328852 9.522845 4.978924 5.913612 18 C 2.540977 6.344314 8.776014 4.075626 5.330347 19 C 8.184337 11.569829 12.251686 7.980682 9.156935 20 C 3.980199 7.628677 9.475717 4.753254 6.040091 21 C 4.696307 8.719646 10.832597 6.077247 7.038113 22 C 6.070202 9.945190 11.629828 6.963823 7.947068 23 C 6.760149 10.211668 11.211520 6.766883 7.989230 24 C 6.292574 9.302963 9.906613 5.608479 7.124738 25 C 4.977725 7.983203 8.967957 4.470129 6.101128 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.418000 3.622422 2.346361 2.645975 3.656086 28 C 7.587224 4.076509 1.342097 4.031133 4.674178 29 C 7.832241 3.615248 2.350053 4.943554 5.149042 30 C 6.917969 2.342494 3.607040 4.794256 4.712975 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984186 6.927346 6.825305 4.780873 3.122297 33 H 6.780874 3.426222 5.023140 4.279772 2.135418 34 H 4.107567 4.777169 5.736213 0.976541 3.221734 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448495 7.238959 10.602545 6.042802 6.837486 37 H 4.420317 8.730382 11.362259 6.580455 7.292212 38 H 6.767612 10.808251 12.679055 7.986219 8.798238 39 H 7.118222 9.743071 9.745492 5.795169 7.449799 40 H 4.921006 7.362155 7.956832 3.617952 5.598922 41 H 6.556373 4.511176 2.589502 2.246675 3.767636 42 H 8.866002 4.503258 2.593942 5.987683 6.118054 43 H 7.358197 2.554325 4.507150 5.763673 5.444107 44 H 4.150883 2.310004 6.141865 3.358601 2.072824 45 H 3.490240 3.837742 6.765882 2.723383 2.041691 46 H 4.206340 4.649647 5.473414 2.616815 5.170675 47 H 3.463871 4.388757 6.571205 3.937270 5.953896 48 H 4.608624 3.471172 4.877813 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165234 11.245987 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932376 0.000000 11 C 2.201813 1.320710 5.656394 11.324928 2.084822 12 C 2.429452 3.599285 3.369588 10.038912 3.468086 13 C 3.296247 4.405667 2.967810 10.007292 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921330 3.169733 10.357147 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027274 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230962 10.370658 6.482976 1.162281 9.083438 20 C 5.612494 7.850209 2.461055 5.390268 6.832286 21 C 6.527307 8.781603 3.730561 4.829838 7.703863 22 C 7.251708 9.502124 4.874919 3.508114 8.319180 23 C 7.175270 9.381412 5.086048 2.591316 8.147594 24 C 6.350480 8.512158 4.248105 3.509706 7.323585 25 C 5.516709 7.707602 2.867416 4.831874 6.624775 26 C 4.029904 4.367321 4.424533 11.343382 4.657590 27 C 4.405100 4.470035 5.182393 11.512810 4.780382 28 C 5.492081 5.049186 6.531704 12.827130 5.631155 29 C 6.183693 5.512566 7.205237 13.915913 6.307434 30 C 5.923179 5.425255 6.685440 13.785930 6.214360 31 C 4.914944 4.873023 5.359981 12.565623 5.439390 32 H 2.099875 2.149909 6.339078 9.630572 1.081780 33 H 3.230547 2.148194 6.152335 12.270758 3.145010 34 H 3.233821 5.008844 1.918664 8.161362 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880998 8.917271 3.349076 7.712241 8.181609 37 H 6.897156 9.108574 4.071664 5.633649 8.099604 38 H 8.084149 10.316571 5.833853 3.489413 9.120579 39 H 6.609876 8.654964 4.888186 3.492786 7.460726 40 H 5.103509 7.185862 2.519627 5.646646 6.187518 41 H 4.193186 4.530801 4.925957 10.705729 4.579119 42 H 7.131742 6.238967 8.278719 14.917984 7.133554 43 H 6.719494 6.099576 7.445999 14.697890 6.984755 44 H 3.257115 3.959034 4.083493 10.970522 4.115810 45 H 2.513537 4.184656 2.758887 9.213836 3.743959 46 H 5.629792 6.947296 2.986555 9.629682 6.653491 47 H 6.630695 7.912299 3.468102 10.536598 7.734311 48 H 6.079512 6.931705 4.176626 11.319179 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204853 4.782264 4.812766 3.912265 4.670029 18 C 6.663247 4.379509 4.266000 3.667915 4.343605 19 C 10.363278 8.961939 8.923796 8.915193 9.256442 20 C 7.376889 5.359672 5.278811 4.930374 5.474306 21 C 8.370711 6.405215 6.525329 6.142851 6.763748 22 C 9.248875 7.484368 7.591474 7.340464 7.878836 23 C 9.245322 7.672706 7.624170 7.538420 7.927536 24 C 8.354864 6.826157 6.591798 6.594007 6.867152 25 C 7.378067 5.627194 5.336126 5.232288 5.557644 26 C 3.298288 2.514118 1.523572 2.534599 2.995492 27 C 3.712761 3.581057 2.532266 3.619931 3.662261 28 C 4.377264 4.721314 3.806759 4.767250 4.655942 29 C 4.688090 5.080355 4.350369 5.121806 5.095517 30 C 4.360860 4.392172 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212136 6.624355 7.623703 33 H 1.081186 2.857921 3.577796 4.862021 5.900530 34 H 4.372492 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738083 2.167709 1.093643 2.154328 36 H 8.124337 5.740309 5.872065 4.948582 5.669584 37 H 8.617696 6.560479 6.818300 6.309479 7.041300 38 H 10.089331 8.347515 8.554445 8.272134 8.857643 39 H 8.600622 7.281839 6.932486 7.069982 7.209771 40 H 6.823194 5.136257 4.616787 4.606911 4.785976 41 H 3.998282 3.821010 2.723474 3.860208 3.814031 42 H 5.520428 6.128241 5.434207 6.172841 6.060034 43 H 5.011318 5.073071 4.697481 5.095206 5.350198 44 H 2.725010 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058078 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451757 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549336 10.522915 7.366378 28 C 6.123721 8.524807 7.901936 11.858097 8.746116 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959488 12.726230 9.090405 31 C 4.526733 6.850622 6.606918 11.485189 7.761880 32 H 6.755062 7.924998 7.037812 8.875322 7.129682 33 H 5.723046 7.621151 7.213002 11.279473 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270819 9.758831 6.901158 42 H 7.638102 10.050520 9.624704 13.925180 10.613747 43 H 6.513482 8.772836 8.661211 13.620059 9.866841 44 H 3.380941 5.136979 5.004843 9.877472 6.125019 45 H 2.551098 3.918046 3.530342 8.123067 4.475483 46 H 2.764025 4.794098 4.184391 8.566093 5.079600 47 H 2.689797 4.480955 4.392636 9.427240 5.577714 48 H 3.434259 5.704087 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033062 9.074295 9.028003 7.919012 6.708076 27 C 8.699060 9.606954 9.361165 8.138782 7.053642 28 C 10.081864 10.990135 10.720325 9.476306 8.415468 29 C 10.842398 11.850328 11.706958 10.517735 9.375586 30 C 10.324182 11.431935 11.451323 10.356729 9.125756 31 C 8.970231 10.101686 10.182169 9.139726 7.877109 32 H 7.909144 8.356757 8.081539 7.312761 6.805689 33 H 9.096042 10.058648 10.111654 9.203633 8.147064 34 H 5.108786 6.001952 5.846321 4.728034 3.535706 35 H 6.800743 8.070117 8.398166 7.541141 6.166371 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044764 8.667679 7.393281 6.409447 42 H 11.919852 12.916811 12.744676 11.534954 10.414684 43 H 11.054071 12.214037 12.316560 11.267974 10.004390 44 H 7.091749 8.249157 8.559214 7.780413 6.544211 45 H 5.418950 6.518997 6.815080 6.093761 4.902952 46 H 6.434933 7.421305 7.300130 6.144272 4.914789 47 H 6.773296 7.928659 8.083768 7.120462 5.809590 48 H 7.826725 8.928722 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615725 6.440111 7.206127 7.217654 33 H 3.136285 3.644305 4.053004 4.054680 3.593219 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294990 8.308512 9.595731 10.023720 9.207849 37 H 8.336887 9.143950 10.513537 11.160260 10.517637 38 H 10.053582 10.631703 12.017010 12.847749 12.383268 39 H 8.141679 8.176623 9.460153 10.594227 10.575119 40 H 5.886794 6.115951 7.455490 8.464830 8.307017 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922816 4.978566 4.044929 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652122 4.734626 5.440582 5.223457 47 H 4.004872 4.723968 5.637177 5.958869 5.405159 48 H 2.663114 3.187380 3.925211 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948891 0.000000 35 H 2.827374 7.117696 4.776943 3.481403 0.000000 36 H 7.848138 8.728332 8.546205 5.224231 5.204021 37 H 9.140562 8.371141 9.278348 5.638607 6.814368 38 H 11.037105 9.115491 10.903054 7.026460 8.939473 39 H 9.435254 7.361216 9.473847 5.014770 8.079273 40 H 7.117538 6.436914 7.552891 2.747221 5.623715 41 H 3.368710 5.271324 4.201178 3.168951 4.519357 42 H 3.389584 7.988490 4.821699 6.929527 6.058661 43 H 2.135534 8.008322 4.105463 6.553393 4.570352 44 H 2.801738 5.152646 2.686776 3.638923 2.562763 45 H 4.102395 4.592405 3.791100 2.551828 3.022914 46 H 4.247161 7.396639 6.232337 2.647489 3.061983 47 H 4.426496 8.581568 6.823104 3.881605 2.514066 48 H 3.065147 7.872421 5.721177 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807341 10.091250 7.329128 5.426677 42 H 11.086758 12.243458 13.919489 11.570084 9.483830 43 H 9.718842 11.164163 13.134052 11.538738 9.227548 44 H 6.028000 7.105908 9.058783 8.293870 6.098489 45 H 4.823534 5.523755 7.339804 6.663883 4.587501 46 H 5.805577 6.870574 8.446514 6.371678 4.036139 47 H 5.371656 6.958674 8.857629 7.539996 5.153654 48 H 6.700753 8.106610 9.918254 8.081826 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978338 4.523614 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491013 6.396252 6.058944 4.762471 4.400699 47 H 4.892262 6.873388 5.985405 4.909550 4.820882 48 H 3.550014 5.132247 4.546221 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901122084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2450 580. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000077 -0.000000418 2 9 0.000000269 0.000000499 0.000000369 3 9 0.000000324 0.000000937 0.000000218 4 8 0.000000021 0.000000089 0.000000355 5 7 0.000000239 0.000000196 0.000000542 6 7 0.000000037 -0.000000242 0.000000360 7 7 0.000000193 0.000000111 0.000000846 8 7 -0.000000162 -0.000000183 -0.000000140 9 7 -0.000000361 -0.000001323 -0.000000611 10 6 0.000000035 -0.000000009 0.000000907 11 6 0.000000080 0.000000106 0.000000620 12 6 -0.000000165 0.000000050 0.000000393 13 6 0.000000015 0.000000107 0.000000008 14 6 0.000000015 0.000000403 -0.000000069 15 6 0.000000109 0.000000411 -0.000000396 16 6 0.000000075 0.000000030 -0.000000189 17 6 -0.000000124 -0.000000513 -0.000000215 18 6 -0.000000032 -0.000000340 -0.000000543 19 6 -0.000000425 -0.000001068 -0.000000618 20 6 -0.000000184 -0.000000621 -0.000000363 21 6 -0.000000236 -0.000000856 -0.000000357 22 6 -0.000000335 -0.000001023 -0.000000444 23 6 -0.000000262 -0.000000971 -0.000000612 24 6 -0.000000164 -0.000000739 -0.000000407 25 6 -0.000000218 -0.000000501 -0.000000439 26 6 0.000000018 0.000000571 0.000000167 27 6 0.000000150 0.000000668 0.000000168 28 6 0.000000280 0.000000834 0.000000366 29 6 0.000000238 0.000001010 0.000000312 30 6 0.000000255 0.000000909 0.000000355 31 6 0.000000269 0.000000587 0.000000482 32 1 0.000000063 -0.000000206 0.000000783 33 1 0.000000200 0.000000327 0.000000771 34 1 0.000000019 0.000000123 -0.000000298 35 1 0.000000055 0.000000285 -0.000000055 36 1 -0.000000229 -0.000000556 -0.000000395 37 1 -0.000000277 -0.000000909 -0.000000390 38 1 -0.000000363 -0.000001219 -0.000000511 39 1 -0.000000243 -0.000000637 -0.000000535 40 1 -0.000000139 -0.000000320 -0.000000396 41 1 0.000000137 0.000000530 0.000000049 42 1 0.000000338 0.000001196 0.000000404 43 1 0.000000303 0.000000990 0.000000457 44 1 0.000000073 0.000000161 0.000000406 45 1 0.000000046 -0.000000154 0.000000216 46 1 0.000000001 0.000000337 -0.000000413 47 1 0.000000025 0.000000410 -0.000000475 48 1 0.000000104 0.000000593 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000054 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= -2.59D-11 DEPred=-9.00D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.91507838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 -0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00001 -0.00001 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52880 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65787 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 0.00000 0.00000 -0.00000 -0.00000 3.03481 D32 -1.13500 -0.00000 0.00000 -0.00000 -0.00000 -1.13500 D33 3.04759 0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01421 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96335 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 0.00000 0.00000 0.98909 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36195 D64 -0.80657 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77277 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34190 -0.00000 0.00000 0.00000 0.00000 1.34190 D67 0.30122 0.00000 0.00000 0.00000 0.00000 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87530 0.00000 0.00000 0.00002 0.00002 2.87532 D74 -0.26788 0.00000 0.00000 0.00002 0.00002 -0.26787 D75 -0.28252 0.00000 0.00000 0.00002 0.00002 -0.28250 D76 2.85748 0.00000 0.00000 0.00002 0.00002 2.85750 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000015 0.000004 NO Predicted change in Energy=-7.483652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003625 10.810992 2.800691 3 9 0 2.378680 9.373285 -0.043544 4 8 0 1.081969 8.428589 4.470358 5 7 0 1.113428 11.198614 5.093699 6 7 0 2.112954 10.926791 5.956974 7 7 0 2.706334 12.604624 4.562062 8 7 0 -0.487935 7.381314 6.489933 9 7 0 3.762716 4.214041 11.975190 10 6 0 3.041600 11.794652 5.598160 11 6 0 1.484725 12.195784 4.270864 12 6 0 -0.111029 10.433431 5.112740 13 6 0 -0.055893 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454437 16 6 0 -1.473501 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694993 11.263836 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114481 6.364926 10.059890 22 6 0 0.815815 5.791405 10.910032 23 6 0 2.015229 5.285473 10.389871 24 6 0 2.268819 5.362947 9.014391 25 6 0 1.328928 5.935804 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180766 9.295840 1.972495 28 6 0 1.292585 9.728445 0.660361 29 6 0 0.325412 10.512474 0.051784 30 6 0 -0.793240 10.871531 0.796051 31 6 0 -0.902961 10.438553 2.106962 32 1 0 3.993761 11.848194 6.108819 33 1 0 0.841436 12.588991 3.495925 34 1 0 0.910509 7.991737 5.326742 35 1 0 -2.211839 8.971961 4.139196 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028041 6.773282 10.479552 38 1 0 0.624562 5.739816 11.976435 39 1 0 3.197529 4.971918 8.612788 40 1 0 1.520105 5.989999 7.106793 41 1 0 1.956575 8.684919 2.416842 42 1 0 0.447550 10.832056 -0.976958 43 1 0 -1.582530 11.482810 0.372540 44 1 0 -0.939801 11.085920 4.832630 45 1 0 -0.256295 10.108687 6.144612 46 1 0 -0.477086 6.499359 3.636592 47 1 0 -2.252746 6.509397 3.634596 48 1 0 -1.361429 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790534 0.000000 5 N 5.437631 3.888978 5.596781 2.839469 0.000000 6 N 5.918186 5.188617 6.204048 3.084473 1.348401 7 N 7.623484 5.338844 5.635647 4.481768 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368708 9 N 9.343695 12.686287 13.152312 9.015061 10.156668 10 C 7.200607 5.852154 6.175056 4.054932 2.080286 11 C 6.592680 4.030836 5.232569 3.793912 1.345090 12 C 4.083425 3.011651 5.823215 2.419771 1.444008 13 C 4.031019 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953835 5.048275 16 C 1.735385 4.222685 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522845 4.978926 5.913619 18 C 2.540977 6.344313 8.776017 4.075629 5.330351 19 C 8.184338 11.569830 12.251699 7.980689 9.156942 20 C 3.980199 7.628677 9.475724 4.753258 6.040096 21 C 4.696307 8.719652 10.832610 6.077258 7.038135 22 C 6.070202 9.945195 11.629843 6.963834 7.947089 23 C 6.760150 10.211669 11.211531 6.766889 7.989237 24 C 6.292576 9.302959 9.906618 5.608477 7.124730 25 C 4.977727 7.983197 8.967959 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645979 3.656090 28 C 7.587221 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943556 5.149045 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984183 6.927346 6.825337 4.780877 3.122297 33 H 6.780884 3.426222 5.023119 4.279758 2.135418 34 H 4.107567 4.777165 5.736216 0.976541 3.221730 35 H 2.841471 2.284072 6.223283 3.354712 4.114178 36 H 2.448494 7.238957 10.602546 6.042805 6.837493 37 H 4.420316 8.730393 11.362276 6.580471 7.292247 38 H 6.767612 10.808259 12.679074 7.986233 8.798268 39 H 7.118224 9.743062 9.745493 5.795162 7.449779 40 H 4.921008 7.362144 7.956827 3.617938 5.598893 41 H 6.556373 4.511176 2.589502 2.246680 3.767642 42 H 8.865998 4.503258 2.593942 5.987686 6.118058 43 H 7.358193 2.554326 4.507151 5.763673 5.444107 44 H 4.150889 2.309996 6.141865 3.358601 2.072825 45 H 3.490244 3.837734 6.765884 2.723382 2.041690 46 H 4.206334 4.649649 5.473414 2.616820 5.170677 47 H 3.463863 4.388756 6.571200 3.937272 5.953895 48 H 4.608619 3.471175 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165242 11.245990 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932380 0.000000 11 C 2.201813 1.320710 5.656392 11.324933 2.084822 12 C 2.429451 3.599285 3.369590 10.038921 3.468086 13 C 3.296251 4.405666 2.967811 10.007298 4.286086 14 C 4.603638 5.889725 2.476341 10.045965 5.720846 15 C 5.732350 6.921329 3.169734 10.357150 6.773210 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012183 8.027279 2.305312 7.756420 7.328325 18 C 5.224957 7.352869 1.377458 6.859068 6.529218 19 C 8.230969 10.370661 6.482978 1.162281 9.083441 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527327 8.781625 3.730564 4.829838 7.703882 22 C 7.251727 9.502144 4.874921 3.508114 8.319200 23 C 7.175276 9.381415 5.086049 2.591316 8.147597 24 C 6.350469 8.512141 4.248105 3.509707 7.323569 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029913 4.367324 4.424534 11.343390 4.657600 27 C 4.405116 4.470040 5.182395 11.512821 4.780398 28 C 5.492098 5.049194 6.531706 12.827141 5.631174 29 C 6.183707 5.512575 7.205238 13.915924 6.307452 30 C 5.923187 5.425262 6.685441 13.785937 6.214371 31 C 4.914948 4.873027 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630575 1.081780 33 H 3.230547 2.148194 6.152334 12.270763 3.145011 34 H 3.233823 5.008837 1.918665 8.161368 4.367766 35 H 5.082275 6.128906 3.320838 10.942391 6.139608 36 H 6.880999 8.917278 3.349076 7.712242 8.181611 37 H 6.897188 9.108611 4.071668 5.633649 8.099637 38 H 8.084178 10.316603 5.833856 3.489412 9.120609 39 H 6.609854 8.654932 4.888185 3.492787 7.460696 40 H 5.103476 7.185823 2.519624 5.646647 6.187480 41 H 4.193206 4.530805 4.925961 10.705742 4.579138 42 H 7.131757 6.238978 8.278720 14.917995 7.133573 43 H 6.719498 6.099583 7.445999 14.697896 6.984764 44 H 3.257113 3.959036 4.083496 10.970531 4.115810 45 H 2.513532 4.184655 2.758888 9.213845 3.743955 46 H 5.629799 6.947296 2.986556 9.629684 6.653498 47 H 6.630697 7.912298 3.468104 10.536600 7.734313 48 H 6.079517 6.931705 4.176627 11.319182 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542523 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204862 4.782271 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266003 3.667915 4.343603 19 C 10.363283 8.961948 8.923802 8.915196 9.256444 20 C 7.376894 5.359680 5.278816 4.930376 5.474306 21 C 8.370734 6.405236 6.525341 6.142855 6.763746 22 C 9.248896 7.484387 7.591485 7.340467 7.878834 23 C 9.245327 7.672715 7.624176 7.538422 7.927537 24 C 8.354850 6.826154 6.591797 6.594008 6.867157 25 C 7.378052 5.627188 5.336123 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712757 3.581059 2.532266 3.619930 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392169 3.848246 4.420254 4.636861 31 C 3.670338 3.108357 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655411 1.921994 2.478137 3.071392 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948582 5.669579 37 H 8.617733 6.560509 6.818318 6.309485 7.041295 38 H 10.089362 8.347540 8.554460 8.272138 8.857640 39 H 8.600596 7.281828 6.932480 7.069982 7.209779 40 H 6.823160 5.136238 4.616775 4.606910 4.785986 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073067 4.697480 5.095204 5.350197 44 H 2.725015 1.091360 2.188058 2.814061 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288326 6.759538 27 C 4.869350 7.232396 6.549339 10.522925 7.366384 28 C 6.123720 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983548 8.547985 12.907243 9.543145 30 C 5.868354 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850622 6.606918 11.485194 7.761883 32 H 6.755059 7.924996 7.037810 8.875324 7.129681 33 H 5.723046 7.621162 7.213008 11.279478 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777698 35 H 2.118686 4.260686 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886712 7.129847 6.270823 9.758843 6.901166 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513480 8.772834 8.661211 13.620064 9.866843 44 H 3.380943 5.136988 5.004851 9.877481 6.125027 45 H 2.551097 3.918054 3.530348 8.123076 4.475491 46 H 2.764024 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028009 7.919011 6.708074 27 C 8.699073 9.606968 9.361174 8.138785 7.053642 28 C 10.081877 10.990148 10.720334 9.476309 8.415469 29 C 10.842409 11.850339 11.706966 10.517737 9.375586 30 C 10.324191 11.431945 11.451328 10.356729 9.125754 31 C 8.970240 10.101694 10.182173 9.139724 7.877106 32 H 7.909162 8.356775 8.081540 7.312743 6.805669 33 H 9.096065 10.058669 10.111659 9.203620 8.147050 34 H 5.108797 6.001963 5.846327 4.728034 3.535703 35 H 6.800747 8.070121 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044780 8.667691 7.393285 6.409449 42 H 11.919863 12.916823 12.744684 11.534957 10.414684 43 H 11.054079 12.214045 12.316564 11.267973 10.004387 44 H 7.091769 8.249176 8.559223 7.780411 6.544207 45 H 5.418972 6.519016 6.815088 6.093758 4.902945 46 H 6.434928 7.421302 7.300131 6.144278 4.914795 47 H 6.773289 7.928654 8.083769 7.120470 5.809599 48 H 7.826723 8.928721 8.928245 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615747 6.440137 7.206150 7.217669 33 H 3.136272 3.644287 4.052984 4.054665 3.593209 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038473 4.995554 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207847 37 H 8.336904 9.143968 10.513554 11.160275 10.517651 38 H 10.053596 10.631721 12.017028 12.847765 12.383281 39 H 8.141674 8.176621 9.460151 10.594225 10.575115 40 H 5.886784 6.115943 7.455484 8.464823 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321232 3.652123 4.734627 5.440584 5.223459 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999034 4.948880 0.000000 35 H 2.827372 7.117696 4.776945 3.481402 0.000000 36 H 7.848137 8.728330 8.546219 5.224233 5.204019 37 H 9.140576 8.371172 9.278387 5.638622 6.814373 38 H 11.037118 9.115520 10.903086 7.026474 8.939477 39 H 9.435248 7.361183 9.473820 5.014765 8.079272 40 H 7.117528 6.436876 7.552858 2.747207 5.623712 41 H 3.368710 5.271349 4.201159 3.168955 4.519356 42 H 3.389585 7.988515 4.821685 6.929529 6.058658 43 H 2.135534 8.008334 4.105457 6.553392 4.570350 44 H 2.801733 5.152645 2.686784 3.638924 2.562764 45 H 4.102391 4.592400 3.791104 2.551827 3.022911 46 H 4.247163 7.396648 6.232328 2.647493 3.061983 47 H 4.426495 8.581572 6.823097 3.881606 2.514064 48 H 3.065147 7.872429 5.721167 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206865 8.807360 10.091269 7.329127 5.426670 42 H 11.086757 12.243473 13.919505 11.570083 9.483824 43 H 9.718839 11.164175 13.134063 11.538734 9.227540 44 H 6.028009 7.105939 9.058809 8.293860 6.098473 45 H 4.823543 5.523787 7.339830 6.663872 4.587481 46 H 5.805570 6.870566 8.446509 6.371687 4.036151 47 H 5.371649 6.958661 8.857620 7.540009 5.153672 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523607 0.000000 45 H 4.562914 7.192733 6.079797 1.772981 0.000000 46 H 3.491013 6.396253 6.058947 4.762474 4.400700 47 H 4.892260 6.873383 5.985402 4.909550 4.820880 48 H 3.550008 5.132243 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898150631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000000216 -0.000000092 2 9 0.000000074 0.000000598 0.000000276 3 9 0.000000202 0.000000995 0.000000289 4 8 0.000000089 0.000000266 -0.000000335 5 7 -0.000000061 -0.000000067 0.000000473 6 7 0.000000030 -0.000000069 0.000000694 7 7 0.000000063 0.000000080 0.000000887 8 7 0.000000098 -0.000000194 -0.000000321 9 7 -0.000000394 -0.000001275 -0.000000637 10 6 0.000000140 -0.000000114 0.000000537 11 6 0.000000244 0.000000290 0.000000834 12 6 0.000000226 0.000000104 0.000000275 13 6 0.000000116 0.000000357 0.000000200 14 6 0.000000084 0.000000093 -0.000000170 15 6 0.000000010 0.000000404 -0.000000282 16 6 -0.000000252 -0.000000027 -0.000000229 17 6 -0.000000162 -0.000000333 -0.000000457 18 6 -0.000000296 -0.000000430 -0.000000117 19 6 -0.000000460 -0.000001091 -0.000000709 20 6 -0.000000192 -0.000000563 -0.000000436 21 6 -0.000000262 -0.000000832 -0.000000427 22 6 -0.000000203 -0.000001047 -0.000000544 23 6 -0.000000284 -0.000000962 -0.000000418 24 6 -0.000000299 -0.000000695 -0.000000452 25 6 -0.000000136 -0.000000559 -0.000000412 26 6 0.000000262 0.000000446 0.000000253 27 6 0.000000219 0.000000582 0.000000171 28 6 0.000000214 0.000000898 0.000000158 29 6 0.000000338 0.000000981 0.000000438 30 6 0.000000297 0.000000869 0.000000381 31 6 0.000000121 0.000000718 0.000000117 32 1 0.000000038 -0.000000219 0.000000772 33 1 0.000000175 0.000000361 0.000000786 34 1 -0.000000042 -0.000000114 0.000000167 35 1 0.000000074 0.000000323 -0.000000004 36 1 -0.000000155 -0.000000572 -0.000000440 37 1 -0.000000262 -0.000000872 -0.000000379 38 1 -0.000000362 -0.000001188 -0.000000516 39 1 -0.000000239 -0.000000661 -0.000000530 40 1 -0.000000133 -0.000000350 -0.000000449 41 1 0.000000151 0.000000507 0.000000157 42 1 0.000000349 0.000001174 0.000000466 43 1 0.000000301 0.000000978 0.000000467 44 1 0.000000101 0.000000136 0.000000433 45 1 -0.000000016 -0.000000095 0.000000316 46 1 0.000000065 0.000000368 -0.000000405 47 1 0.000000038 0.000000394 -0.000000496 48 1 0.000000115 0.000000624 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000058 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= 3.23D-11 DEPred=-7.48D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.68761359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.003667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003628 10.810986 2.800685 3 9 0 2.378696 9.373297 -0.043531 4 8 0 1.081966 8.428585 4.470358 5 7 0 1.113420 11.198613 5.093704 6 7 0 2.112956 10.926784 5.956966 7 7 0 2.706318 12.604633 4.562067 8 7 0 -0.487939 7.381308 6.489929 9 7 0 3.762719 4.214044 11.975184 10 6 0 3.041597 11.794650 5.598152 11 6 0 1.484707 12.195794 4.270877 12 6 0 -0.111032 10.433426 5.112744 13 6 0 -0.055895 9.193763 4.179900 14 6 0 -1.351454 8.339799 4.376189 15 6 0 -1.360905 7.115037 3.454433 16 6 0 -1.473505 7.892409 5.806008 17 6 0 -2.183347 7.278049 8.048581 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979418 4.694995 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114467 6.364954 10.059891 22 6 0 0.815830 5.791434 10.910033 23 6 0 2.015229 5.285475 10.389867 24 6 0 2.268805 5.362920 9.014383 25 6 0 1.328914 5.935777 8.172654 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180772 9.295845 1.972502 28 6 0 1.292596 9.728453 0.660369 29 6 0 0.325424 10.512479 0.051789 30 6 0 -0.793233 10.871532 0.796051 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993762 11.848188 6.108801 33 1 0 0.841409 12.589009 3.495949 34 1 0 0.910507 7.991731 5.326742 35 1 0 -2.211841 8.971955 4.139193 36 1 0 -2.733396 7.070416 8.955204 37 1 0 -1.028015 6.773333 10.479556 38 1 0 0.624589 5.739867 11.976439 39 1 0 3.197505 4.971870 8.612777 40 1 0 1.520080 5.989950 7.106782 41 1 0 1.956581 8.684926 2.416852 42 1 0 0.447566 10.832063 -0.976951 43 1 0 -1.582523 11.482809 0.372538 44 1 0 -0.939807 11.085913 4.832636 45 1 0 -0.256299 10.108680 6.144616 46 1 0 -0.477081 6.499358 3.636589 47 1 0 -2.252741 6.509389 3.634590 48 1 0 -1.361426 7.422662 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790531 0.000000 5 N 5.437626 3.888982 5.596775 2.839473 0.000000 6 N 5.918187 5.188620 6.204024 3.084468 1.348401 7 N 7.623479 5.338841 5.635637 4.481775 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368709 9 N 9.343694 12.686285 13.152297 9.015054 10.156661 10 C 7.200606 5.852154 6.175029 4.054931 2.080286 11 C 6.592671 4.030836 5.232573 3.793924 1.345090 12 C 4.083419 3.011658 5.823212 2.419772 1.444008 13 C 4.031018 2.882933 4.878200 1.401639 2.494346 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713130 3.807954 5.596437 2.953833 5.048275 16 C 1.735386 4.222687 7.158881 2.932896 4.257998 17 C 1.713459 6.328851 9.522845 4.978924 5.913611 18 C 2.540977 6.344314 8.776014 4.075626 5.330347 19 C 8.184336 11.569828 12.251686 7.980682 9.156935 20 C 3.980199 7.628677 9.475717 4.753254 6.040091 21 C 4.696307 8.719644 10.832595 6.077245 7.038109 22 C 6.070203 9.945188 11.629826 6.963821 7.947065 23 C 6.760149 10.211668 11.211520 6.766883 7.989230 24 C 6.292574 9.302965 9.906614 5.608480 7.124743 25 C 4.977725 7.983204 8.967959 4.470131 6.101133 26 C 5.258973 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645975 3.656086 28 C 7.587224 4.076509 1.342097 4.031133 4.674177 29 C 7.832241 3.615248 2.350053 4.943554 5.149041 30 C 6.917969 2.342494 3.607040 4.794256 4.712974 31 C 5.597733 1.353304 4.065544 3.683143 3.682950 32 H 7.984185 6.927345 6.825300 4.780872 3.122297 33 H 6.780871 3.426221 5.023144 4.279775 2.135418 34 H 4.107566 4.777169 5.736213 0.976541 3.221735 35 H 2.841473 2.284073 6.223285 3.354712 4.114178 36 H 2.448495 7.238959 10.602545 6.042802 6.837484 37 H 4.420317 8.730379 11.362256 6.580452 7.292205 38 H 6.767613 10.808248 12.679053 7.986216 8.798233 39 H 7.118221 9.743073 9.745495 5.795171 7.449806 40 H 4.921005 7.362158 7.956836 3.617957 5.598931 41 H 6.556373 4.511176 2.589502 2.246675 3.767636 42 H 8.866002 4.503258 2.593942 5.987683 6.118053 43 H 7.358197 2.554325 4.507150 5.763673 5.444106 44 H 4.150880 2.310005 6.141865 3.358602 2.072824 45 H 3.490238 3.837742 6.765881 2.723383 2.041691 46 H 4.206341 4.649647 5.473414 2.616814 5.170675 47 H 3.463873 4.388757 6.571206 3.937270 5.953896 48 H 4.608625 3.471173 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418961 0.000000 9 N 9.165235 11.245989 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932378 0.000000 11 C 2.201813 1.320710 5.656395 11.324929 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296246 4.405668 2.967810 10.007291 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732346 6.921331 3.169733 10.357146 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012182 8.027272 2.305312 7.756419 7.328323 18 C 5.224957 7.352868 1.377459 6.859067 6.529219 19 C 8.230963 10.370660 6.482976 1.162281 9.083440 20 C 5.612495 7.850210 2.461055 5.390268 6.832288 21 C 6.527304 8.781600 3.730560 4.829838 7.703860 22 C 7.251705 9.502121 4.874918 3.508114 8.319178 23 C 7.175271 9.381414 5.086047 2.591316 8.147596 24 C 6.350486 8.512165 4.248105 3.509706 7.323592 25 C 5.516715 7.707608 2.867417 4.831874 6.624782 26 C 4.029903 4.367321 4.424533 11.343382 4.657589 27 C 4.405097 4.470035 5.182393 11.512810 4.780380 28 C 5.492079 5.049185 6.531705 12.827129 5.631152 29 C 6.183691 5.512565 7.205237 13.915913 6.307432 30 C 5.923177 5.425253 6.685441 13.785929 6.214357 31 C 4.914943 4.873022 5.359981 12.565623 5.439388 32 H 2.099874 2.149909 6.339079 9.630575 1.081780 33 H 3.230547 2.148194 6.152336 12.270759 3.145010 34 H 3.233822 5.008846 1.918664 8.161361 4.367768 35 H 5.082276 6.128904 3.320837 10.942388 6.139608 36 H 6.880997 8.917270 3.349076 7.712241 8.181609 37 H 6.897149 9.108567 4.071663 5.633649 8.099597 38 H 8.084144 10.316565 5.833852 3.489413 9.120574 39 H 6.609885 8.654975 4.888187 3.492785 7.460737 40 H 5.103519 7.185873 2.519628 5.646646 6.187529 41 H 4.193184 4.530801 4.925957 10.705729 4.579117 42 H 7.131739 6.238965 8.278719 14.917983 7.133551 43 H 6.719492 6.099574 7.446000 14.697890 6.984753 44 H 3.257115 3.959033 4.083492 10.970521 4.115810 45 H 2.513538 4.184656 2.758887 9.213835 3.743959 46 H 5.629791 6.947296 2.986554 9.629680 6.653491 47 H 6.630695 7.912299 3.468102 10.536597 7.734311 48 H 6.079511 6.931705 4.176625 11.319178 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880321 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965419 2.519398 1.503142 2.479292 17 C 7.204852 4.782262 4.812765 3.912265 4.670029 18 C 6.663247 4.379508 4.265999 3.667915 4.343605 19 C 10.363279 8.961938 8.923795 8.915192 9.256441 20 C 7.376889 5.359671 5.278810 4.930374 5.474306 21 C 8.370708 6.405212 6.525327 6.142851 6.763749 22 C 9.248872 7.484365 7.591472 7.340463 7.878837 23 C 9.245323 7.672705 7.624170 7.538420 7.927535 24 C 8.354869 6.826159 6.591800 6.594007 6.867150 25 C 7.378073 5.627197 5.336128 5.232288 5.557642 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619931 3.662262 28 C 4.377264 4.721314 3.806759 4.767251 4.655942 29 C 4.688090 5.080355 4.350369 5.121806 5.095518 30 C 4.360859 4.392172 3.848247 4.420257 4.636863 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212136 6.624355 7.623703 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372494 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738083 2.167709 1.093643 2.154328 36 H 8.124335 5.740307 5.872065 4.948583 5.669585 37 H 8.617689 6.560473 6.818297 6.309478 7.041302 38 H 10.089325 8.347511 8.554442 8.272133 8.857644 39 H 8.600631 7.281843 6.932488 7.069982 7.209769 40 H 6.823204 5.136263 4.616791 4.606912 4.785974 41 H 3.998283 3.821009 2.723474 3.860209 3.814031 42 H 5.520427 6.128241 5.434207 6.172841 6.060034 43 H 5.011317 5.073071 4.697481 5.095207 5.350199 44 H 2.725009 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708495 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288319 6.759533 27 C 4.869351 7.232394 6.549336 10.522914 7.366378 28 C 6.123722 8.524807 7.901936 11.858096 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212473 7.959488 12.726229 9.090405 31 C 4.526733 6.850622 6.606918 11.485189 7.761880 32 H 6.755063 7.924998 7.037813 8.875325 7.129684 33 H 5.723045 7.621148 7.213001 11.279474 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886711 7.129844 6.270818 9.758830 6.901157 42 H 7.638102 10.050520 9.624704 13.925179 10.613747 43 H 6.513482 8.772835 8.661211 13.620058 9.866841 44 H 3.380939 5.136976 5.004842 9.877470 6.125017 45 H 2.551098 3.918044 3.530340 8.123066 4.475482 46 H 2.764025 4.794098 4.184391 8.566092 5.079600 47 H 2.689797 4.480956 4.392637 9.427238 5.577714 48 H 3.434259 5.704087 5.399931 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033060 9.074293 9.028003 7.919013 6.708078 27 C 8.699059 9.606952 9.361165 8.138784 7.053643 28 C 10.081863 10.990133 10.720325 9.476308 8.415470 29 C 10.842397 11.850326 11.706958 10.517736 9.375587 30 C 10.324180 11.431934 11.451322 10.356730 9.125758 31 C 8.970229 10.101684 10.182168 9.139727 7.877111 32 H 7.909141 8.356755 8.081542 7.312769 6.805697 33 H 9.096038 10.058645 10.111655 9.203638 8.147069 34 H 5.108784 6.001951 5.846320 4.728035 3.535707 35 H 6.800743 8.070117 8.398166 7.541141 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251518 9.044763 8.667679 7.393282 6.409449 42 H 11.919850 12.916809 12.744675 11.534955 10.414685 43 H 11.054069 12.214035 12.316560 11.267975 10.004391 44 H 7.091744 8.249153 8.559213 7.780415 6.544213 45 H 5.418946 6.518993 6.815079 6.093763 4.902954 46 H 6.434933 7.421305 7.300129 6.144270 4.914787 47 H 6.773298 7.928660 8.083767 7.120460 5.809587 48 H 7.826725 8.928722 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629536 5.615723 6.440108 7.206124 7.217652 33 H 3.136287 3.644309 4.053007 4.054683 3.593220 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098467 36 H 7.294989 8.308511 9.595731 10.023720 9.207849 37 H 8.336884 9.143947 10.513534 11.160257 10.517634 38 H 10.053579 10.631701 12.017008 12.847747 12.383266 39 H 8.141682 8.176626 9.460155 10.594230 10.575121 40 H 5.886797 6.115954 7.455494 8.464833 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978566 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652122 4.734627 5.440583 5.223457 47 H 4.004872 4.723969 5.637178 5.958869 5.405160 48 H 2.663115 3.187381 3.925212 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999034 4.948893 0.000000 35 H 2.827374 7.117696 4.776943 3.481403 0.000000 36 H 7.848137 8.728332 8.546202 5.224230 5.204021 37 H 9.140559 8.371135 9.278341 5.638604 6.814367 38 H 11.037103 9.115486 10.903048 7.026458 8.939472 39 H 9.435256 7.361228 9.473855 5.014773 8.079274 40 H 7.117541 6.436927 7.552899 2.747226 5.623716 41 H 3.368710 5.271321 4.201181 3.168951 4.519357 42 H 3.389584 7.988486 4.821701 6.929527 6.058661 43 H 2.135534 8.008319 4.105463 6.553393 4.570352 44 H 2.801738 5.152646 2.686775 3.638923 2.562763 45 H 4.102395 4.592406 3.791099 2.551828 3.022915 46 H 4.247161 7.396639 6.232339 2.647489 3.061983 47 H 4.426497 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872420 5.721179 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807338 10.091247 7.329131 5.426681 42 H 11.086758 12.243455 13.919487 11.570087 9.483833 43 H 9.718841 11.164160 13.134049 11.538741 9.227551 44 H 6.027997 7.105901 9.058778 8.293873 6.098493 45 H 4.823532 5.523748 7.339799 6.663887 4.587507 46 H 5.805578 6.870575 8.446514 6.371676 4.036136 47 H 5.371658 6.958677 8.857631 7.539993 5.153650 48 H 6.700754 8.106611 9.918254 8.081824 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978339 4.523614 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491013 6.396253 6.058945 4.762471 4.400699 47 H 4.892263 6.873389 5.985406 4.909550 4.820882 48 H 3.550014 5.132248 4.546222 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901418459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000023 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1220 607. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000061 -0.000000450 2 9 0.000000290 0.000000491 0.000000365 3 9 0.000000339 0.000000933 0.000000205 4 8 0.000000020 0.000000083 0.000000376 5 7 0.000000276 0.000000211 0.000000545 6 7 0.000000024 -0.000000228 0.000000331 7 7 0.000000217 0.000000135 0.000000833 8 7 -0.000000219 -0.000000167 -0.000000149 9 7 -0.000000376 -0.000001315 -0.000000625 10 6 0.000000026 -0.000000036 0.000000944 11 6 0.000000037 0.000000070 0.000000625 12 6 -0.000000176 0.000000052 0.000000403 13 6 0.000000001 0.000000112 -0.000000014 14 6 0.000000004 0.000000417 -0.000000057 15 6 0.000000115 0.000000407 -0.000000397 16 6 0.000000131 0.000000009 -0.000000159 17 6 -0.000000125 -0.000000521 -0.000000204 18 6 0.000000025 -0.000000340 -0.000000581 19 6 -0.000000337 -0.000001121 -0.000000534 20 6 -0.000000184 -0.000000623 -0.000000359 21 6 -0.000000257 -0.000000848 -0.000000368 22 6 -0.000000398 -0.000000996 -0.000000427 23 6 -0.000000260 -0.000000972 -0.000000623 24 6 -0.000000164 -0.000000727 -0.000000478 25 6 -0.000000228 -0.000000493 -0.000000459 26 6 0.000000013 0.000000577 0.000000154 27 6 0.000000130 0.000000674 0.000000186 28 6 0.000000286 0.000000820 0.000000394 29 6 0.000000235 0.000001018 0.000000293 30 6 0.000000240 0.000000913 0.000000365 31 6 0.000000277 0.000000572 0.000000516 32 1 0.000000071 -0.000000200 0.000000784 33 1 0.000000204 0.000000327 0.000000766 34 1 0.000000025 0.000000125 -0.000000306 35 1 0.000000057 0.000000279 -0.000000057 36 1 -0.000000239 -0.000000561 -0.000000375 37 1 -0.000000277 -0.000000913 -0.000000392 38 1 -0.000000366 -0.000001223 -0.000000494 39 1 -0.000000233 -0.000000638 -0.000000539 40 1 -0.000000142 -0.000000317 -0.000000382 41 1 0.000000134 0.000000534 0.000000040 42 1 0.000000338 0.000001198 0.000000395 43 1 0.000000301 0.000000992 0.000000454 44 1 0.000000073 0.000000161 0.000000406 45 1 0.000000053 -0.000000152 0.000000203 46 1 -0.000000008 0.000000339 -0.000000416 47 1 0.000000025 0.000000411 -0.000000476 48 1 0.000000104 0.000000591 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000061 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= -5.82D-11 DEPred=-1.00D-11 R= 5.80D+00 Trust test= 5.80D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.06369408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -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 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.034697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691585 2 9 0 -2.003624 10.810992 2.800692 3 9 0 2.378680 9.373285 -0.043544 4 8 0 1.081969 8.428589 4.470358 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112954 10.926792 5.956974 7 7 0 2.706334 12.604624 4.562062 8 7 0 -0.487935 7.381314 6.489933 9 7 0 3.762715 4.214040 11.975190 10 6 0 3.041600 11.794653 5.598161 11 6 0 1.484725 12.195784 4.270863 12 6 0 -0.111029 10.433431 5.112740 13 6 0 -0.055893 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454437 16 6 0 -1.473500 7.892416 5.806011 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694992 11.263836 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114481 6.364926 10.059890 22 6 0 0.815815 5.791405 10.910033 23 6 0 2.015228 5.285473 10.389871 24 6 0 2.268819 5.362945 9.014391 25 6 0 1.328928 5.935803 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180766 9.295840 1.972495 28 6 0 1.292585 9.728445 0.660361 29 6 0 0.325412 10.512474 0.051784 30 6 0 -0.793240 10.871531 0.796051 31 6 0 -0.902961 10.438553 2.106962 32 1 0 3.993760 11.848195 6.108820 33 1 0 0.841436 12.588991 3.495924 34 1 0 0.910509 7.991737 5.326742 35 1 0 -2.211839 8.971960 4.139196 36 1 0 -2.733397 7.070413 8.955201 37 1 0 -1.028040 6.773283 10.479552 38 1 0 0.624563 5.739817 11.976435 39 1 0 3.197528 4.971916 8.612788 40 1 0 1.520105 5.989998 7.106793 41 1 0 1.956575 8.684919 2.416841 42 1 0 0.447550 10.832056 -0.976958 43 1 0 -1.582530 11.482810 0.372540 44 1 0 -0.939801 11.085920 4.832630 45 1 0 -0.256295 10.108687 6.144612 46 1 0 -0.477086 6.499358 3.636593 47 1 0 -2.252745 6.509397 3.634596 48 1 0 -1.361428 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240815 4.790535 0.000000 5 N 5.437631 3.888978 5.596782 2.839469 0.000000 6 N 5.918185 5.188617 6.204049 3.084473 1.348401 7 N 7.623483 5.338843 5.635648 4.481768 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368708 9 N 9.343695 12.686287 13.152313 9.015062 10.156669 10 C 7.200606 5.852154 6.175057 4.054933 2.080287 11 C 6.592679 4.030836 5.232569 3.793912 1.345090 12 C 4.083424 3.011650 5.823215 2.419771 1.444008 13 C 4.031019 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875035 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222684 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522845 4.978926 5.913618 18 C 2.540977 6.344313 8.776017 4.075629 5.330351 19 C 8.184338 11.569830 12.251700 7.980689 9.156943 20 C 3.980199 7.628677 9.475724 4.753259 6.040097 21 C 4.696307 8.719652 10.832611 6.077258 7.038135 22 C 6.070202 9.945195 11.629843 6.963834 7.947089 23 C 6.760150 10.211669 11.211532 6.766889 7.989238 24 C 6.292576 9.302959 9.906619 5.608478 7.124731 25 C 4.977727 7.983197 8.967960 4.470126 6.101117 26 C 5.258971 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645979 3.656090 28 C 7.587220 4.076508 1.342097 4.031136 4.674182 29 C 7.832237 3.615248 2.350053 4.943556 5.149045 30 C 6.917965 2.342494 3.607040 4.794257 4.712976 31 C 5.597731 1.353304 4.065544 3.683143 3.682949 32 H 7.984183 6.927346 6.825339 4.780878 3.122297 33 H 6.780883 3.426222 5.023119 4.279757 2.135418 34 H 4.107566 4.777165 5.736216 0.976541 3.221731 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238957 10.602546 6.042805 6.837493 37 H 4.420316 8.730393 11.362276 6.580471 7.292246 38 H 6.767612 10.808259 12.679074 7.986233 8.798268 39 H 7.118224 9.743062 9.745494 5.795163 7.449781 40 H 4.921008 7.362144 7.956828 3.617939 5.598895 41 H 6.556372 4.511176 2.589501 2.246680 3.767642 42 H 8.865997 4.503258 2.593942 5.987686 6.118058 43 H 7.358193 2.554326 4.507151 5.763673 5.444106 44 H 4.150889 2.309996 6.141866 3.358601 2.072825 45 H 3.490243 3.837733 6.765884 2.723381 2.041690 46 H 4.206334 4.649649 5.473414 2.616820 5.170677 47 H 3.463863 4.388756 6.571200 3.937273 5.953895 48 H 4.608619 3.471176 4.877806 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165243 11.245991 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932382 0.000000 11 C 2.201813 1.320710 5.656393 11.324934 2.084822 12 C 2.429451 3.599286 3.369590 10.038922 3.468086 13 C 3.296251 4.405667 2.967811 10.007299 4.286087 14 C 4.603638 5.889725 2.476342 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357149 6.773211 16 C 4.700306 6.420540 1.303961 8.888598 5.971330 17 C 6.012183 8.027278 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230970 10.370662 6.482978 1.162281 9.083442 20 C 5.612497 7.850212 2.461056 5.390269 6.832288 21 C 6.527327 8.781625 3.730564 4.829838 7.703882 22 C 7.251727 9.502144 4.874921 3.508114 8.319199 23 C 7.175277 9.381415 5.086049 2.591316 8.147597 24 C 6.350471 8.512142 4.248105 3.509707 7.323570 25 C 5.516696 7.707584 2.867415 4.831875 6.624758 26 C 4.029913 4.367324 4.424534 11.343390 4.657600 27 C 4.405116 4.470041 5.182395 11.512822 4.780399 28 C 5.492099 5.049194 6.531706 12.827142 5.631175 29 C 6.183707 5.512576 7.205238 13.915924 6.307452 30 C 5.923187 5.425262 6.685441 13.785937 6.214371 31 C 4.914948 4.873027 5.359981 12.565629 5.439397 32 H 2.099875 2.149909 6.339074 9.630577 1.081780 33 H 3.230547 2.148194 6.152334 12.270763 3.145011 34 H 3.233823 5.008837 1.918665 8.161369 4.367767 35 H 5.082275 6.128906 3.320838 10.942391 6.139608 36 H 6.880999 8.917278 3.349076 7.712242 8.181611 37 H 6.897187 9.108610 4.071668 5.633649 8.099636 38 H 8.084178 10.316602 5.833856 3.489412 9.120608 39 H 6.609856 8.654934 4.888185 3.492787 7.460699 40 H 5.103478 7.185825 2.519624 5.646646 6.187483 41 H 4.193207 4.530806 4.925961 10.705743 4.579139 42 H 7.131757 6.238978 8.278720 14.917996 7.133574 43 H 6.719498 6.099583 7.445999 14.697896 6.984764 44 H 3.257112 3.959036 4.083496 10.970532 4.115810 45 H 2.513532 4.184655 2.758888 9.213845 3.743955 46 H 5.629799 6.947296 2.986556 9.629683 6.653499 47 H 6.630697 7.912298 3.468104 10.536600 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266003 3.667915 4.343603 19 C 10.363283 8.961948 8.923802 8.915196 9.256444 20 C 7.376894 5.359680 5.278816 4.930376 5.474306 21 C 8.370734 6.405235 6.525341 6.142855 6.763746 22 C 9.248896 7.484387 7.591485 7.340467 7.878834 23 C 9.245328 7.672715 7.624176 7.538422 7.927537 24 C 8.354852 6.826155 6.591798 6.594008 6.867156 25 C 7.378053 5.627189 5.336124 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712757 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392169 3.848246 4.420254 4.636861 31 C 3.670337 3.108357 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655411 1.921994 2.478137 3.071392 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124347 5.740315 5.872068 4.948581 5.669579 37 H 8.617733 6.560508 6.818317 6.309484 7.041295 38 H 10.089362 8.347540 8.554460 8.272138 8.857640 39 H 8.600597 7.281829 6.932481 7.069982 7.209778 40 H 6.823162 5.136239 4.616776 4.606910 4.785986 41 H 3.998276 3.821014 2.723476 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073066 4.697480 5.095204 5.350198 44 H 2.725015 1.091360 2.188058 2.814061 4.224290 45 H 3.301221 1.091477 2.176543 2.730499 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983548 8.547985 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726236 9.090408 31 C 4.526731 6.850621 6.606918 11.485194 7.761883 32 H 6.755059 7.924996 7.037810 8.875325 7.129681 33 H 5.723046 7.621162 7.213008 11.279478 8.074447 34 H 2.433735 4.182069 3.166858 7.099154 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886712 7.129847 6.270823 9.758844 6.901166 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513480 8.772833 8.661211 13.620064 9.866843 44 H 3.380943 5.136987 5.004850 9.877481 6.125027 45 H 2.551097 3.918053 3.530348 8.123076 4.475491 46 H 2.764024 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074306 9.028010 7.919012 6.708074 27 C 8.699073 9.606968 9.361174 8.138785 7.053642 28 C 10.081877 10.990149 10.720335 9.476310 8.415469 29 C 10.842409 11.850340 11.706966 10.517738 9.375586 30 C 10.324191 11.431945 11.451328 10.356729 9.125755 31 C 8.970240 10.101694 10.182173 9.139725 7.877106 32 H 7.909161 8.356775 8.081541 7.312744 6.805671 33 H 9.096065 10.058670 10.111660 9.203621 8.147051 34 H 5.108797 6.001963 5.846327 4.728034 3.535704 35 H 6.800747 8.070121 8.398168 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044780 8.667691 7.393286 6.409450 42 H 11.919863 12.916823 12.744684 11.534958 10.414685 43 H 11.054078 12.214045 12.316565 11.267973 10.004388 44 H 7.091769 8.249175 8.559224 7.780412 6.544207 45 H 5.418972 6.519016 6.815088 6.093759 4.902946 46 H 6.434928 7.421301 7.300131 6.144277 4.914794 47 H 6.773290 7.928654 8.083769 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629551 5.615748 6.440139 7.206151 7.217669 33 H 3.136271 3.644286 4.052983 4.054664 3.593208 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038473 4.995553 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207847 37 H 8.336903 9.143967 10.513553 11.160275 10.517650 38 H 10.053596 10.631721 12.017028 12.847765 12.383281 39 H 8.141675 8.176622 9.460152 10.594226 10.575116 40 H 5.886785 6.115944 7.455484 8.464824 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321232 3.652124 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958864 5.405156 48 H 2.663113 3.187375 3.925206 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999035 4.948880 0.000000 35 H 2.827372 7.117697 4.776945 3.481403 0.000000 36 H 7.848137 8.728329 8.546218 5.224233 5.204019 37 H 9.140575 8.371171 9.278387 5.638622 6.814373 38 H 11.037117 9.115519 10.903086 7.026474 8.939477 39 H 9.435248 7.361185 9.473822 5.014766 8.079272 40 H 7.117528 6.436878 7.552859 2.747208 5.623713 41 H 3.368710 5.271351 4.201158 3.168955 4.519356 42 H 3.389585 7.988516 4.821684 6.929529 6.058658 43 H 2.135534 8.008334 4.105456 6.553392 4.570349 44 H 2.801733 5.152645 2.686784 3.638924 2.562764 45 H 4.102390 4.592400 3.791104 2.551827 3.022912 46 H 4.247164 7.396649 6.232328 2.647493 3.061983 47 H 4.426495 8.581572 6.823097 3.881606 2.514063 48 H 3.065148 7.872429 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299079 4.957620 2.473512 0.000000 41 H 8.206865 8.807360 10.091270 7.329128 5.426671 42 H 11.086756 12.243472 13.919505 11.570084 9.483825 43 H 9.718838 11.164175 13.134063 11.538734 9.227540 44 H 6.028008 7.105938 9.058808 8.293861 6.098474 45 H 4.823542 5.523786 7.339830 6.663873 4.587482 46 H 5.805570 6.870566 8.446508 6.371687 4.036150 47 H 5.371649 6.958661 8.857620 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978336 4.523607 0.000000 45 H 4.562914 7.192733 6.079797 1.772981 0.000000 46 H 3.491014 6.396254 6.058947 4.762474 4.400700 47 H 4.892259 6.873383 5.985402 4.909549 4.820880 48 H 3.550007 5.132243 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898095962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000223 -0.000000061 2 9 0.000000068 0.000000602 0.000000266 3 9 0.000000197 0.000001000 0.000000291 4 8 0.000000088 0.000000272 -0.000000372 5 7 -0.000000091 -0.000000108 0.000000493 6 7 0.000000040 -0.000000048 0.000000721 7 7 0.000000068 0.000000080 0.000000898 8 7 0.000000091 -0.000000192 -0.000000320 9 7 -0.000000451 -0.000001239 -0.000000687 10 6 0.000000129 -0.000000130 0.000000499 11 6 0.000000259 0.000000315 0.000000840 12 6 0.000000264 0.000000099 0.000000262 13 6 0.000000134 0.000000376 0.000000211 14 6 0.000000088 0.000000063 -0.000000175 15 6 0.000000001 0.000000410 -0.000000274 16 6 -0.000000242 -0.000000040 -0.000000226 17 6 -0.000000155 -0.000000323 -0.000000467 18 6 -0.000000289 -0.000000443 -0.000000097 19 6 -0.000000189 -0.000001259 -0.000000471 20 6 -0.000000204 -0.000000559 -0.000000429 21 6 -0.000000275 -0.000000813 -0.000000503 22 6 -0.000000352 -0.000000979 -0.000000503 23 6 -0.000000385 -0.000000903 -0.000000484 24 6 -0.000000294 -0.000000672 -0.000000638 25 6 -0.000000192 -0.000000533 -0.000000415 26 6 0.000000283 0.000000440 0.000000244 27 6 0.000000220 0.000000576 0.000000173 28 6 0.000000210 0.000000899 0.000000148 29 6 0.000000348 0.000000981 0.000000439 30 6 0.000000292 0.000000867 0.000000393 31 6 0.000000103 0.000000727 0.000000096 32 1 0.000000032 -0.000000221 0.000000768 33 1 0.000000169 0.000000370 0.000000781 34 1 -0.000000050 -0.000000126 0.000000195 35 1 0.000000078 0.000000331 -0.000000003 36 1 -0.000000150 -0.000000575 -0.000000445 37 1 -0.000000244 -0.000000876 -0.000000373 38 1 -0.000000343 -0.000001199 -0.000000479 39 1 -0.000000201 -0.000000684 -0.000000516 40 1 -0.000000124 -0.000000359 -0.000000439 41 1 0.000000149 0.000000508 0.000000163 42 1 0.000000351 0.000001173 0.000000467 43 1 0.000000300 0.000000979 0.000000465 44 1 0.000000102 0.000000136 0.000000434 45 1 -0.000000024 -0.000000087 0.000000326 46 1 0.000000071 0.000000372 -0.000000405 47 1 0.000000040 0.000000392 -0.000000499 48 1 0.000000116 0.000000624 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000065 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= 6.18D-11 DEPred=-1.03D-11 R=-5.98D+00 Trust test=-5.98D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.07922688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 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2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 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D30 0.91760 -0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03481 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00001 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0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.376099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691586 2 9 0 -2.003628 10.810985 2.800685 3 9 0 2.378698 9.373299 -0.043530 4 8 0 1.081967 8.428584 4.470358 5 7 0 1.113419 11.198613 5.093705 6 7 0 2.112956 10.926783 5.956966 7 7 0 2.706315 12.604635 4.562068 8 7 0 -0.487939 7.381306 6.489929 9 7 0 3.762719 4.214044 11.975184 10 6 0 3.041596 11.794651 5.598151 11 6 0 1.484704 12.195796 4.270879 12 6 0 -0.111033 10.433425 5.112745 13 6 0 -0.055895 9.193763 4.179900 14 6 0 -1.351454 8.339798 4.376189 15 6 0 -1.360904 7.115036 3.454433 16 6 0 -1.473505 7.892408 5.806007 17 6 0 -2.183346 7.278050 8.048581 18 6 0 -0.863626 7.033492 7.768708 19 6 0 2.979418 4.694994 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114464 6.364960 10.059891 22 6 0 0.815832 5.791440 10.910034 23 6 0 2.015229 5.285474 10.389866 24 6 0 2.268802 5.362913 9.014382 25 6 0 1.328911 5.935770 8.172653 26 6 0 0.064172 9.648491 2.730735 27 6 0 1.180773 9.295846 1.972503 28 6 0 1.292598 9.728454 0.660370 29 6 0 0.325425 10.512481 0.051790 30 6 0 -0.793232 10.871532 0.796052 31 6 0 -0.902960 10.438551 2.106961 32 1 0 3.993762 11.848189 6.108800 33 1 0 0.841405 12.589012 3.495952 34 1 0 0.910507 7.991730 5.326742 35 1 0 -2.211841 8.971953 4.139192 36 1 0 -2.733396 7.070417 8.955204 37 1 0 -1.028010 6.773344 10.479557 38 1 0 0.624594 5.739878 11.976440 39 1 0 3.197500 4.971859 8.612775 40 1 0 1.520075 5.989939 7.106780 41 1 0 1.956582 8.684927 2.416853 42 1 0 0.447568 10.832065 -0.976950 43 1 0 -1.582522 11.482809 0.372538 44 1 0 -0.939808 11.085911 4.832636 45 1 0 -0.256299 10.108678 6.144616 46 1 0 -0.477080 6.499357 3.636588 47 1 0 -2.252739 6.509387 3.634589 48 1 0 -1.361424 7.422661 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240818 4.790530 0.000000 5 N 5.437625 3.888982 5.596774 2.839474 0.000000 6 N 5.918186 5.188620 6.204021 3.084467 1.348401 7 N 7.623477 5.338841 5.635637 4.481777 2.190172 8 N 2.553851 5.260278 7.407545 2.764066 4.368709 9 N 9.343694 12.686285 13.152297 9.015054 10.156661 10 C 7.200605 5.852153 6.175026 4.054931 2.080286 11 C 6.592669 4.030835 5.232574 3.793926 1.345090 12 C 4.083418 3.011659 5.823212 2.419772 1.444008 13 C 4.031017 2.882934 4.878200 1.401639 2.494346 14 C 2.844879 3.002384 5.875038 2.436860 3.842298 15 C 3.713132 3.807954 5.596437 2.953833 5.048275 16 C 1.735386 4.222687 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522845 4.978923 5.913609 18 C 2.540977 6.344313 8.776014 4.075626 5.330346 19 C 8.184337 11.569828 12.251686 7.980682 9.156935 20 C 3.980199 7.628677 9.475717 4.753253 6.040090 21 C 4.696307 8.719642 10.832594 6.077242 7.038104 22 C 6.070203 9.945186 11.629825 6.963819 7.947060 23 C 6.760149 10.211668 11.211520 6.766882 7.989230 24 C 6.292574 9.302966 9.906616 5.608482 7.124747 25 C 4.977725 7.983206 8.967960 4.470133 6.101137 26 C 5.258972 2.373201 3.623438 2.355922 3.014535 27 C 6.418000 3.622422 2.346361 2.645975 3.656085 28 C 7.587224 4.076509 1.342097 4.031133 4.674176 29 C 7.832241 3.615248 2.350053 4.943554 5.149040 30 C 6.917968 2.342494 3.607040 4.794256 4.712974 31 C 5.597733 1.353304 4.065544 3.683143 3.682949 32 H 7.984185 6.927344 6.825296 4.780872 3.122297 33 H 6.780869 3.426221 5.023147 4.279777 2.135418 34 H 4.107566 4.777169 5.736213 0.976541 3.221735 35 H 2.841473 2.284073 6.223286 3.354712 4.114178 36 H 2.448495 7.238958 10.602546 6.042802 6.837482 37 H 4.420317 8.730375 11.362253 6.580448 7.292196 38 H 6.767613 10.808245 12.679050 7.986213 8.798226 39 H 7.118221 9.743075 9.745498 5.795175 7.449814 40 H 4.921005 7.362161 7.956839 3.617962 5.598940 41 H 6.556373 4.511176 2.589502 2.246674 3.767635 42 H 8.866002 4.503258 2.593942 5.987683 6.118052 43 H 7.358197 2.554325 4.507150 5.763673 5.444106 44 H 4.150878 2.310006 6.141865 3.358602 2.072824 45 H 3.490236 3.837743 6.765881 2.723383 2.041691 46 H 4.206342 4.649647 5.473415 2.616814 5.170675 47 H 3.463875 4.388757 6.571207 3.937269 5.953896 48 H 4.608626 3.471173 4.877815 3.353228 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429346 6.418962 0.000000 9 N 9.165236 11.245991 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932380 0.000000 11 C 2.201813 1.320710 5.656396 11.324930 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296246 4.405668 2.967810 10.007291 4.286082 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732345 6.921331 3.169732 10.357146 6.773206 16 C 4.700311 6.420542 1.303961 8.888597 5.971334 17 C 6.012181 8.027271 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230964 10.370662 6.482976 1.162281 9.083441 20 C 5.612495 7.850210 2.461055 5.390268 6.832288 21 C 6.527299 8.781595 3.730560 4.829838 7.703855 22 C 7.251701 9.502117 4.874918 3.508114 8.319174 23 C 7.175272 9.381415 5.086047 2.591316 8.147597 24 C 6.350490 8.512171 4.248105 3.509706 7.323598 25 C 5.516720 7.707615 2.867417 4.831874 6.624788 26 C 4.029901 4.367320 4.424533 11.343382 4.657588 27 C 4.405095 4.470035 5.182393 11.512810 4.780378 28 C 5.492076 5.049184 6.531705 12.827129 5.631149 29 C 6.183689 5.512563 7.205237 13.915913 6.307429 30 C 5.923176 5.425252 6.685441 13.785929 6.214356 31 C 4.914942 4.873022 5.359981 12.565623 5.439387 32 H 2.099874 2.149909 6.339080 9.630577 1.081780 33 H 3.230547 2.148194 6.152337 12.270760 3.145010 34 H 3.233821 5.008847 1.918664 8.161361 4.367769 35 H 5.082276 6.128904 3.320837 10.942388 6.139607 36 H 6.880996 8.917268 3.349076 7.712241 8.181608 37 H 6.897141 9.108557 4.071662 5.633650 8.099588 38 H 8.084138 10.316558 5.833852 3.489413 9.120567 39 H 6.609893 8.654985 4.888187 3.492786 7.460747 40 H 5.103529 7.185884 2.519629 5.646646 6.187541 41 H 4.193181 4.530801 4.925957 10.705728 4.579115 42 H 7.131737 6.238964 8.278719 14.917983 7.133548 43 H 6.719491 6.099573 7.445999 14.697890 6.984751 44 H 3.257116 3.959033 4.083491 10.970520 4.115810 45 H 2.513539 4.184656 2.758887 9.213835 3.743960 46 H 5.629790 6.947297 2.986554 9.629680 6.653491 47 H 6.630695 7.912300 3.468101 10.536597 7.734311 48 H 6.079510 6.931705 4.176625 11.319178 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375489 1.552418 0.000000 14 C 4.787860 2.542525 1.564052 0.000000 15 C 5.880322 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204850 4.782260 4.812764 3.912265 4.670030 18 C 6.663246 4.379507 4.265999 3.667915 4.343605 19 C 10.363280 8.961938 8.923795 8.915192 9.256441 20 C 7.376889 5.359670 5.278810 4.930374 5.474306 21 C 8.370702 6.405207 6.525324 6.142850 6.763750 22 C 9.248867 7.484361 7.591470 7.340462 7.878837 23 C 9.245324 7.672705 7.624169 7.538419 7.927535 24 C 8.354874 6.826161 6.591801 6.594007 6.867149 25 C 7.378078 5.627199 5.336129 5.232289 5.557641 26 C 3.298289 2.514118 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806759 4.767251 4.655943 29 C 4.688090 5.080355 4.350369 5.121806 5.095519 30 C 4.360859 4.392172 3.848247 4.420257 4.636863 31 C 3.670339 3.108362 2.562048 3.123348 3.615403 32 H 3.129561 4.454551 5.212135 6.624355 7.623702 33 H 1.081186 2.857921 3.577799 4.862022 5.900533 34 H 4.372496 2.655412 1.921994 2.478138 3.071391 35 H 4.906623 2.738083 2.167709 1.093643 2.154328 36 H 8.124332 5.740305 5.872064 4.948583 5.669586 37 H 8.617679 6.560466 6.818293 6.309477 7.041303 38 H 10.089318 8.347505 8.554439 8.272132 8.857645 39 H 8.600640 7.281848 6.932491 7.069983 7.209768 40 H 6.823214 5.136269 4.616795 4.606913 4.785971 41 H 3.998285 3.821009 2.723474 3.860209 3.814032 42 H 5.520427 6.128240 5.434207 6.172841 6.060035 43 H 5.011316 5.073071 4.697481 5.095207 5.350199 44 H 2.725009 1.091360 2.188057 2.814060 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058080 4.217810 2.780720 2.167663 1.092422 47 H 6.834368 4.708495 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719705 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403748 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451757 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751539 10.288319 6.759533 27 C 4.869351 7.232394 6.549336 10.522914 7.366377 28 C 6.123722 8.524807 7.901936 11.858096 8.746115 29 C 6.573579 8.983548 8.547984 12.907233 9.543141 30 C 5.868356 8.212473 7.959488 12.726229 9.090404 31 C 4.526733 6.850621 6.606917 11.485189 7.761880 32 H 6.755064 7.924997 7.037813 8.875327 7.129684 33 H 5.723045 7.621146 7.213000 11.279474 8.074440 34 H 2.433736 4.182066 3.166854 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826265 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646853 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886712 7.129844 6.270818 9.758830 6.901157 42 H 7.638103 10.050520 9.624704 13.925179 10.613746 43 H 6.513482 8.772835 8.661211 13.620058 9.866841 44 H 3.380939 5.136974 5.004840 9.877470 6.125016 45 H 2.551098 3.918042 3.530339 8.123066 4.475481 46 H 2.764025 4.794099 4.184392 8.566092 5.079600 47 H 2.689798 4.480958 4.392637 9.427238 5.577714 48 H 3.434259 5.704088 5.399931 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033058 9.074291 9.028003 7.919014 6.708079 27 C 8.699056 9.606951 9.361164 8.138785 7.053645 28 C 10.081861 10.990131 10.720325 9.476309 8.415471 29 C 10.842395 11.850324 11.706957 10.517738 9.375589 30 C 10.324178 11.431932 11.451322 10.356731 9.125759 31 C 8.970227 10.101682 10.182168 9.139728 7.877112 32 H 7.909137 8.356751 8.081543 7.312776 6.805704 33 H 9.096032 10.058640 10.111655 9.203642 8.147074 34 H 5.108782 6.001949 5.846320 4.728037 3.535709 35 H 6.800742 8.070116 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285930 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251516 9.044761 8.667679 7.393283 6.409451 42 H 11.919848 12.916807 12.744675 11.534957 10.414687 43 H 11.054067 12.214033 12.316560 11.267976 10.004393 44 H 7.091740 8.249149 8.559212 7.780416 6.544215 45 H 5.418941 6.518989 6.815078 6.093765 4.902957 46 H 6.434934 7.421306 7.300129 6.144269 4.914785 47 H 6.773300 7.928662 8.083767 7.120457 5.809585 48 H 7.826726 8.928722 8.928242 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629535 5.615720 6.440104 7.206121 7.217649 33 H 3.136289 3.644312 4.053010 4.054685 3.593221 34 H 3.193805 3.608972 4.993719 5.875510 5.632330 35 H 2.760741 4.038475 4.995556 5.051514 4.098467 36 H 7.294989 8.308511 9.595731 10.023720 9.207848 37 H 8.336880 9.143944 10.513530 11.160253 10.517630 38 H 10.053576 10.631698 12.017005 12.847744 12.383263 39 H 8.141685 8.176629 9.460158 10.594233 10.575124 40 H 5.886801 6.115958 7.455497 8.464836 8.307023 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711445 6.133840 5.429308 46 H 3.321230 3.652123 4.734627 5.440584 5.223458 47 H 4.004872 4.723969 5.637178 5.958870 5.405160 48 H 2.663115 3.187381 3.925213 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479172 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999035 4.948895 0.000000 35 H 2.827374 7.117696 4.776942 3.481404 0.000000 36 H 7.848137 8.728331 8.546199 5.224230 5.204021 37 H 9.140555 8.371126 9.278331 5.638600 6.814365 38 H 11.037100 9.115479 10.903042 7.026455 8.939471 39 H 9.435259 7.361239 9.473863 5.014776 8.079274 40 H 7.117544 6.436939 7.552909 2.747231 5.623717 41 H 3.368710 5.271318 4.201185 3.168951 4.519357 42 H 3.389584 7.988482 4.821703 6.929527 6.058661 43 H 2.135534 8.008317 4.105463 6.553393 4.570352 44 H 2.801739 5.152646 2.686774 3.638923 2.562763 45 H 4.102396 4.592406 3.791099 2.551828 3.022915 46 H 4.247161 7.396638 6.232341 2.647488 3.061983 47 H 4.426497 8.581567 6.823106 3.881604 2.514066 48 H 3.065147 7.872419 5.721181 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958343 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206861 8.807334 10.091244 7.329134 5.426685 42 H 11.086758 12.243451 13.919484 11.570090 9.483836 43 H 9.718841 11.164156 13.134046 11.538743 9.227554 44 H 6.027994 7.105894 9.058773 8.293877 6.098498 45 H 4.823530 5.523740 7.339793 6.663892 4.587513 46 H 5.805579 6.870576 8.446516 6.371673 4.036132 47 H 5.371660 6.958680 8.857634 7.539989 5.153646 48 H 6.700755 8.106612 9.918255 8.081823 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978339 4.523615 0.000000 45 H 4.562908 7.192734 6.079802 1.772981 0.000000 46 H 3.491014 6.396254 6.058945 4.762471 4.400699 47 H 4.892263 6.873390 5.985406 4.909550 4.820882 48 H 3.550014 5.132249 4.546222 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901530408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000027 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2282 255. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000051 -0.000000478 2 9 0.000000294 0.000000490 0.000000373 3 9 0.000000343 0.000000928 0.000000205 4 8 0.000000008 0.000000074 0.000000433 5 7 0.000000308 0.000000242 0.000000548 6 7 0.000000004 -0.000000243 0.000000285 7 7 0.000000224 0.000000142 0.000000817 8 7 -0.000000228 -0.000000176 -0.000000121 9 7 -0.000000355 -0.000001329 -0.000000607 10 6 0.000000032 -0.000000027 0.000000992 11 6 0.000000010 0.000000039 0.000000609 12 6 -0.000000200 0.000000065 0.000000415 13 6 -0.000000006 0.000000087 -0.000000022 14 6 -0.000000010 0.000000442 -0.000000052 15 6 0.000000123 0.000000409 -0.000000406 16 6 0.000000144 0.000000024 -0.000000169 17 6 -0.000000116 -0.000000537 -0.000000181 18 6 0.000000043 -0.000000327 -0.000000623 19 6 -0.000000431 -0.000001061 -0.000000614 20 6 -0.000000178 -0.000000630 -0.000000355 21 6 -0.000000236 -0.000000859 -0.000000357 22 6 -0.000000347 -0.000001024 -0.000000428 23 6 -0.000000252 -0.000000975 -0.000000638 24 6 -0.000000153 -0.000000740 -0.000000405 25 6 -0.000000230 -0.000000494 -0.000000440 26 6 -0.000000005 0.000000582 0.000000159 27 6 0.000000123 0.000000681 0.000000185 28 6 0.000000292 0.000000821 0.000000397 29 6 0.000000222 0.000001017 0.000000294 30 6 0.000000243 0.000000915 0.000000357 31 6 0.000000300 0.000000560 0.000000534 32 1 0.000000079 -0.000000198 0.000000787 33 1 0.000000212 0.000000321 0.000000771 34 1 0.000000037 0.000000144 -0.000000356 35 1 0.000000055 0.000000272 -0.000000058 36 1 -0.000000246 -0.000000558 -0.000000375 37 1 -0.000000284 -0.000000915 -0.000000389 38 1 -0.000000366 -0.000001225 -0.000000508 39 1 -0.000000245 -0.000000629 -0.000000535 40 1 -0.000000140 -0.000000313 -0.000000382 41 1 0.000000137 0.000000531 0.000000035 42 1 0.000000337 0.000001199 0.000000394 43 1 0.000000304 0.000000991 0.000000454 44 1 0.000000074 0.000000159 0.000000409 45 1 0.000000057 -0.000000157 0.000000191 46 1 -0.000000012 0.000000334 -0.000000416 47 1 0.000000024 0.000000412 -0.000000474 48 1 0.000000102 0.000000589 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000069 Search for a local minimum. Step number 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= -7.96D-11 DEPred=-1.38D-11 R= 5.78D+00 Trust test= 5.78D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.64733214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11767 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.437100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974933 6.691585 2 9 0 -2.003624 10.810992 2.800692 3 9 0 2.378679 9.373285 -0.043545 4 8 0 1.081969 8.428589 4.470358 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112953 10.926792 5.956975 7 7 0 2.706334 12.604625 4.562062 8 7 0 -0.487935 7.381314 6.489933 9 7 0 3.762715 4.214039 11.975191 10 6 0 3.041599 11.794654 5.598162 11 6 0 1.484725 12.195784 4.270863 12 6 0 -0.111029 10.433432 5.112740 13 6 0 -0.055893 9.193767 4.179898 14 6 0 -1.351452 8.339805 4.376192 15 6 0 -1.360907 7.115041 3.454437 16 6 0 -1.473500 7.892416 5.806011 17 6 0 -2.183345 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694992 11.263836 20 6 0 0.123864 6.440386 8.680174 21 6 0 -0.114480 6.364927 10.059890 22 6 0 0.815815 5.791406 10.910033 23 6 0 2.015228 5.285473 10.389871 24 6 0 2.268818 5.362945 9.014392 25 6 0 1.328928 5.935802 8.172662 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180766 9.295841 1.972495 28 6 0 1.292585 9.728445 0.660360 29 6 0 0.325412 10.512474 0.051784 30 6 0 -0.793240 10.871531 0.796051 31 6 0 -0.902961 10.438553 2.106962 32 1 0 3.993759 11.848196 6.108821 33 1 0 0.841437 12.588990 3.495923 34 1 0 0.910510 7.991737 5.326741 35 1 0 -2.211839 8.971960 4.139196 36 1 0 -2.733397 7.070414 8.955201 37 1 0 -1.028040 6.773284 10.479552 38 1 0 0.624563 5.739817 11.976435 39 1 0 3.197528 4.971915 8.612789 40 1 0 1.520105 5.989997 7.106793 41 1 0 1.956575 8.684919 2.416841 42 1 0 0.447549 10.832056 -0.976958 43 1 0 -1.582530 11.482811 0.372540 44 1 0 -0.939801 11.085920 4.832630 45 1 0 -0.256295 10.108687 6.144612 46 1 0 -0.477085 6.499358 3.636593 47 1 0 -2.252745 6.509397 3.634596 48 1 0 -1.361427 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240815 4.790535 0.000000 5 N 5.437631 3.888977 5.596782 2.839469 0.000000 6 N 5.918184 5.188616 6.204050 3.084474 1.348401 7 N 7.623483 5.338843 5.635649 4.481767 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368708 9 N 9.343695 12.686287 13.152314 9.015063 10.156670 10 C 7.200605 5.852154 6.175058 4.054933 2.080287 11 C 6.592679 4.030835 5.232568 3.793912 1.345090 12 C 4.083424 3.011650 5.823215 2.419771 1.444008 13 C 4.031018 2.882930 4.878200 1.401640 2.494345 14 C 2.844877 3.002382 5.875034 2.436860 3.842296 15 C 3.713124 3.807955 5.596432 2.953836 5.048275 16 C 1.735385 4.222684 7.158880 2.932895 4.257996 17 C 1.713459 6.328849 9.522845 4.978926 5.913618 18 C 2.540977 6.344312 8.776017 4.075629 5.330351 19 C 8.184338 11.569830 12.251701 7.980690 9.156944 20 C 3.980199 7.628677 9.475724 4.753259 6.040097 21 C 4.696307 8.719651 10.832611 6.077258 7.038135 22 C 6.070202 9.945195 11.629844 6.963835 7.947089 23 C 6.760150 10.211669 11.211533 6.766890 7.989238 24 C 6.292576 9.302959 9.906620 5.608479 7.124732 25 C 4.977727 7.983198 8.967961 4.470127 6.101118 26 C 5.258971 2.373200 3.623438 2.355923 3.014537 27 C 6.417998 3.622421 2.346361 2.645979 3.656090 28 C 7.587220 4.076508 1.342097 4.031137 4.674183 29 C 7.832236 3.615248 2.350053 4.943556 5.149045 30 C 6.917964 2.342494 3.607040 4.794257 4.712976 31 C 5.597730 1.353304 4.065544 3.683143 3.682949 32 H 7.984182 6.927346 6.825341 4.780878 3.122297 33 H 6.780883 3.426222 5.023117 4.279756 2.135418 34 H 4.107566 4.777165 5.736216 0.976541 3.221731 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238956 10.602546 6.042805 6.837493 37 H 4.420316 8.730392 11.362276 6.580471 7.292246 38 H 6.767612 10.808259 12.679075 7.986233 8.798268 39 H 7.118224 9.743063 9.745495 5.795164 7.449782 40 H 4.921008 7.362145 7.956829 3.617940 5.598896 41 H 6.556372 4.511176 2.589501 2.246680 3.767643 42 H 8.865997 4.503258 2.593943 5.987686 6.118058 43 H 7.358192 2.554326 4.507151 5.763673 5.444106 44 H 4.150888 2.309995 6.141866 3.358601 2.072825 45 H 3.490243 3.837733 6.765884 2.723381 2.041690 46 H 4.206334 4.649650 5.473414 2.616820 5.170677 47 H 3.463864 4.388756 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165244 11.245992 7.628087 0.000000 10 C 1.320725 1.357187 5.721052 9.932383 0.000000 11 C 2.201813 1.320710 5.656393 11.324935 2.084822 12 C 2.429451 3.599286 3.369590 10.038923 3.468086 13 C 3.296251 4.405667 2.967812 10.007299 4.286087 14 C 4.603638 5.889725 2.476342 10.045966 5.720847 15 C 5.732351 6.921330 3.169734 10.357150 6.773211 16 C 4.700306 6.420540 1.303961 8.888599 5.971330 17 C 6.012182 8.027278 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230971 10.370663 6.482978 1.162281 9.083443 20 C 5.612498 7.850212 2.461056 5.390269 6.832288 21 C 6.527327 8.781625 3.730564 4.829838 7.703882 22 C 7.251727 9.502144 4.874921 3.508114 8.319199 23 C 7.175278 9.381416 5.086049 2.591316 8.147598 24 C 6.350472 8.512143 4.248105 3.509707 7.323572 25 C 5.516697 7.707585 2.867415 4.831875 6.624759 26 C 4.029914 4.367324 4.424534 11.343391 4.657601 27 C 4.405117 4.470041 5.182395 11.512823 4.780401 28 C 5.492100 5.049195 6.531706 12.827143 5.631176 29 C 6.183708 5.512576 7.205238 13.915925 6.307453 30 C 5.923187 5.425262 6.685441 13.785938 6.214371 31 C 4.914948 4.873027 5.359981 12.565630 5.439397 32 H 2.099875 2.149909 6.339074 9.630578 1.081780 33 H 3.230546 2.148194 6.152334 12.270764 3.145011 34 H 3.233824 5.008837 1.918665 8.161370 4.367767 35 H 5.082275 6.128906 3.320838 10.942391 6.139609 36 H 6.880998 8.917277 3.349076 7.712242 8.181610 37 H 6.897186 9.108609 4.071668 5.633649 8.099635 38 H 8.084177 10.316602 5.833856 3.489412 9.120608 39 H 6.609857 8.654936 4.888185 3.492787 7.460701 40 H 5.103480 7.185826 2.519624 5.646647 6.187484 41 H 4.193209 4.530806 4.925961 10.705744 4.579141 42 H 7.131758 6.238979 8.278720 14.917997 7.133575 43 H 6.719498 6.099583 7.445999 14.697897 6.984764 44 H 3.257112 3.959036 4.083496 10.970532 4.115810 45 H 2.513531 4.184655 2.758888 9.213846 3.743955 46 H 5.629800 6.947297 2.986555 9.629683 6.653499 47 H 6.630697 7.912298 3.468104 10.536600 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880316 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479292 17 C 7.204861 4.782270 4.812768 3.912265 4.670024 18 C 6.663251 4.379515 4.266003 3.667915 4.343603 19 C 10.363284 8.961949 8.923803 8.915196 9.256444 20 C 7.376894 5.359680 5.278816 4.930376 5.474306 21 C 8.370734 6.405235 6.525341 6.142855 6.763746 22 C 9.248896 7.484387 7.591485 7.340467 7.878834 23 C 9.245328 7.672716 7.624177 7.538423 7.927537 24 C 8.354852 6.826156 6.591799 6.594009 6.867156 25 C 7.378054 5.627190 5.336124 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534597 2.995491 27 C 3.712756 3.581059 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121803 5.095515 30 C 4.360859 4.392168 3.848246 4.420254 4.636861 31 C 3.670337 3.108357 2.562046 3.123346 3.615403 32 H 3.129562 4.454551 5.212142 6.624356 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372484 2.655412 1.921994 2.478137 3.071392 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124346 5.740315 5.872068 4.948581 5.669579 37 H 8.617733 6.560508 6.818317 6.309484 7.041295 38 H 10.089362 8.347540 8.554460 8.272138 8.857640 39 H 8.600598 7.281830 6.932481 7.069982 7.209778 40 H 6.823163 5.136240 4.616777 4.606910 4.785985 41 H 3.998276 3.821015 2.723477 3.860207 3.814028 42 H 5.520427 6.128240 5.434207 6.172838 6.060031 43 H 5.011318 5.073066 4.697480 5.095204 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708493 3.511318 2.170873 1.092995 48 H 5.861863 4.237372 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540477 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858109 8.746122 29 C 6.573577 8.983548 8.547985 12.907245 9.543146 30 C 5.868354 8.212472 7.959488 12.726237 9.090408 31 C 4.526731 6.850621 6.606918 11.485195 7.761883 32 H 6.755059 7.924995 7.037809 8.875326 7.129681 33 H 5.723045 7.621162 7.213008 11.279479 8.074447 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162282 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886712 7.129847 6.270824 9.758845 6.901166 42 H 7.638100 10.050518 9.624705 13.925191 10.613752 43 H 6.513480 8.772833 8.661211 13.620065 9.866843 44 H 3.380943 5.136987 5.004850 9.877482 6.125027 45 H 2.551097 3.918053 3.530348 8.123077 4.475491 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033073 9.074307 9.028010 7.919013 6.708075 27 C 8.699073 9.606968 9.361175 8.138786 7.053643 28 C 10.081877 10.990149 10.720336 9.476311 8.415470 29 C 10.842409 11.850340 11.706967 10.517738 9.375587 30 C 10.324191 11.431945 11.451329 10.356730 9.125755 31 C 8.970240 10.101694 10.182173 9.139725 7.877107 32 H 7.909161 8.356774 8.081542 7.312746 6.805672 33 H 9.096066 10.058670 10.111660 9.203622 8.147051 34 H 5.108797 6.001964 5.846328 4.728035 3.535704 35 H 6.800747 8.070121 8.398168 7.541142 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044781 8.667692 7.393287 6.409451 42 H 11.919863 12.916823 12.744685 11.534958 10.414685 43 H 11.054078 12.214045 12.316565 11.267974 10.004388 44 H 7.091769 8.249176 8.559224 7.780413 6.544208 45 H 5.418972 6.519016 6.815089 6.093759 4.902946 46 H 6.434928 7.421301 7.300131 6.144277 4.914794 47 H 6.773290 7.928654 8.083769 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615750 6.440140 7.206152 7.217670 33 H 3.136270 3.644285 4.052982 4.054663 3.593208 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098464 36 H 7.294991 8.308513 9.595731 10.023719 9.207847 37 H 8.336903 9.143967 10.513553 11.160275 10.517650 38 H 10.053596 10.631721 12.017028 12.847765 12.383281 39 H 8.141676 8.176623 9.460153 10.594227 10.575117 40 H 5.886785 6.115944 7.455485 8.464824 8.307010 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044924 45 H 3.459631 4.486917 5.711447 6.133839 5.429304 46 H 3.321232 3.652124 4.734628 5.440585 5.223460 47 H 4.004870 4.723965 5.637172 5.958864 5.405156 48 H 2.663113 3.187375 3.925205 4.234868 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999035 4.948879 0.000000 35 H 2.827372 7.117697 4.776945 3.481403 0.000000 36 H 7.848136 8.728329 8.546218 5.224234 5.204019 37 H 9.140575 8.371170 9.278387 5.638622 6.814373 38 H 11.037117 9.115518 10.903087 7.026474 8.939477 39 H 9.435249 7.361188 9.473823 5.014767 8.079273 40 H 7.117529 6.436880 7.552860 2.747209 5.623713 41 H 3.368710 5.271353 4.201157 3.168955 4.519356 42 H 3.389585 7.988517 4.821683 6.929529 6.058657 43 H 2.135534 8.008335 4.105456 6.553392 4.570349 44 H 2.801733 5.152644 2.686785 3.638924 2.562764 45 H 4.102390 4.592399 3.791104 2.551827 3.022912 46 H 4.247164 7.396650 6.232328 2.647492 3.061983 47 H 4.426495 8.581572 6.823097 3.881606 2.514063 48 H 3.065148 7.872430 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299079 4.957620 2.473512 0.000000 41 H 8.206865 8.807360 10.091270 7.329129 5.426672 42 H 11.086756 12.243472 13.919505 11.570085 9.483825 43 H 9.718838 11.164174 13.134063 11.538735 9.227541 44 H 6.028008 7.105937 9.058808 8.293862 6.098475 45 H 4.823542 5.523786 7.339830 6.663874 4.587483 46 H 5.805570 6.870566 8.446508 6.371686 4.036150 47 H 5.371649 6.958662 8.857621 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978336 4.523607 0.000000 45 H 4.562914 7.192733 6.079796 1.772981 0.000000 46 H 3.491014 6.396255 6.058948 4.762475 4.400700 47 H 4.892259 6.873383 5.985402 4.909549 4.820880 48 H 3.550007 5.132243 4.546222 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897888774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000027 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000224 -0.000000063 2 9 0.000000042 0.000000616 0.000000272 3 9 0.000000182 0.000001004 0.000000295 4 8 0.000000081 0.000000288 -0.000000426 5 7 -0.000000085 -0.000000104 0.000000474 6 7 0.000000022 -0.000000014 0.000000748 7 7 0.000000035 0.000000123 0.000000831 8 7 0.000000020 -0.000000151 -0.000000355 9 7 -0.000000432 -0.000001250 -0.000000668 10 6 0.000000123 -0.000000206 0.000000530 11 6 0.000000242 0.000000291 0.000000870 12 6 0.000000306 0.000000099 0.000000260 13 6 0.000000140 0.000000427 0.000000218 14 6 0.000000081 0.000000034 -0.000000150 15 6 0.000000000 0.000000414 -0.000000270 16 6 -0.000000194 -0.000000071 -0.000000210 17 6 -0.000000145 -0.000000314 -0.000000479 18 6 -0.000000255 -0.000000463 -0.000000087 19 6 -0.000000328 -0.000001176 -0.000000605 20 6 -0.000000202 -0.000000549 -0.000000472 21 6 -0.000000256 -0.000000832 -0.000000473 22 6 -0.000000236 -0.000001034 -0.000000534 23 6 -0.000000357 -0.000000923 -0.000000421 24 6 -0.000000334 -0.000000662 -0.000000559 25 6 -0.000000152 -0.000000553 -0.000000393 26 6 0.000000306 0.000000426 0.000000252 27 6 0.000000201 0.000000573 0.000000197 28 6 0.000000214 0.000000901 0.000000115 29 6 0.000000364 0.000000978 0.000000437 30 6 0.000000281 0.000000871 0.000000399 31 6 0.000000137 0.000000712 0.000000063 32 1 0.000000046 -0.000000209 0.000000775 33 1 0.000000188 0.000000367 0.000000789 34 1 -0.000000051 -0.000000149 0.000000241 35 1 0.000000090 0.000000328 -0.000000001 36 1 -0.000000163 -0.000000587 -0.000000418 37 1 -0.000000273 -0.000000875 -0.000000370 38 1 -0.000000360 -0.000001203 -0.000000509 39 1 -0.000000215 -0.000000661 -0.000000516 40 1 -0.000000124 -0.000000346 -0.000000440 41 1 0.000000147 0.000000510 0.000000167 42 1 0.000000351 0.000001170 0.000000471 43 1 0.000000297 0.000000981 0.000000464 44 1 0.000000118 0.000000127 0.000000440 45 1 -0.000000026 -0.000000069 0.000000315 46 1 0.000000068 0.000000379 -0.000000408 47 1 0.000000038 0.000000386 -0.000000503 48 1 0.000000117 0.000000621 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000065 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.50D-11 DEPred=-1.44D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.86379348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 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1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.070684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003627 10.810988 2.800685 3 9 0 2.378693 9.373292 -0.043533 4 8 0 1.081966 8.428586 4.470358 5 7 0 1.113422 11.198614 5.093703 6 7 0 2.112954 10.926787 5.956970 7 7 0 2.706322 12.604631 4.562066 8 7 0 -0.487939 7.381310 6.489930 9 7 0 3.762720 4.214043 11.975184 10 6 0 3.041597 11.794651 5.598155 11 6 0 1.484712 12.195791 4.270873 12 6 0 -0.111032 10.433428 5.112744 13 6 0 -0.055895 9.193765 4.179900 14 6 0 -1.351455 8.339801 4.376190 15 6 0 -1.360906 7.115039 3.454435 16 6 0 -1.473505 7.892411 5.806009 17 6 0 -2.183346 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979419 4.694994 11.263830 20 6 0 0.123863 6.440386 8.680171 21 6 0 -0.114470 6.364946 10.059890 22 6 0 0.815826 5.791426 10.910032 23 6 0 2.015230 5.285474 10.389866 24 6 0 2.268809 5.362927 9.014384 25 6 0 1.328918 5.935784 8.172655 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180771 9.295843 1.972502 28 6 0 1.292594 9.728449 0.660368 29 6 0 0.325423 10.512476 0.051788 30 6 0 -0.793234 10.871531 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993761 11.848191 6.108807 33 1 0 0.841416 12.589004 3.495942 34 1 0 0.910506 7.991732 5.326742 35 1 0 -2.211842 8.971957 4.139194 36 1 0 -2.733396 7.070417 8.955204 37 1 0 -1.028021 6.773320 10.479555 38 1 0 0.624583 5.739853 11.976437 39 1 0 3.197511 4.971883 8.612778 40 1 0 1.520086 5.989963 7.106784 41 1 0 1.956579 8.684923 2.416852 42 1 0 0.447564 10.832059 -0.976953 43 1 0 -1.582523 11.482808 0.372536 44 1 0 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6.328852 9.522844 4.978924 5.913612 18 C 2.540977 6.344315 8.776013 4.075626 5.330348 19 C 8.184337 11.569830 12.251685 7.980683 9.156937 20 C 3.980199 7.628678 9.475716 4.753254 6.040092 21 C 4.696307 8.719648 10.832597 6.077247 7.038116 22 C 6.070202 9.945191 11.629828 6.963824 7.947070 23 C 6.760149 10.211669 11.211519 6.766883 7.989232 24 C 6.292575 9.302964 9.906611 5.608478 7.124739 25 C 4.977725 7.983203 8.967955 4.470128 6.101128 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645975 3.656087 28 C 7.587223 4.076509 1.342097 4.031133 4.674178 29 C 7.832240 3.615248 2.350053 4.943553 5.149042 30 C 6.917969 2.342494 3.607040 4.794256 4.712975 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984184 6.927346 6.825310 4.780874 3.122297 33 H 6.780874 3.426222 5.023137 4.279769 2.135418 34 H 4.107566 4.777169 5.736212 0.976541 3.221734 35 H 2.841473 2.284074 6.223285 3.354712 4.114179 36 H 2.448495 7.238960 10.602545 6.042802 6.837486 37 H 4.420317 8.730385 11.362259 6.580456 7.292216 38 H 6.767612 10.808253 12.679056 7.986220 8.798242 39 H 7.118222 9.743070 9.745490 5.795168 7.449799 40 H 4.921006 7.362155 7.956830 3.617951 5.598921 41 H 6.556372 4.511176 2.589502 2.246675 3.767637 42 H 8.866002 4.503258 2.593942 5.987683 6.118054 43 H 7.358198 2.554325 4.507150 5.763672 5.444107 44 H 4.150882 2.310005 6.141866 3.358601 2.072824 45 H 3.490239 3.837742 6.765882 2.723382 2.041691 46 H 4.206340 4.649648 5.473413 2.616815 5.170675 47 H 3.463871 4.388758 6.571204 3.937270 5.953896 48 H 4.608624 3.471173 4.877812 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165237 11.245989 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932378 0.000000 11 C 2.201813 1.320710 5.656395 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038914 3.468086 13 C 3.296248 4.405667 2.967810 10.007292 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169733 10.357146 6.773208 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012181 8.027273 2.305312 7.756419 7.328323 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230964 10.370660 6.482976 1.162281 9.083440 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527309 8.781606 3.730561 4.829838 7.703865 22 C 7.251710 9.502127 4.874919 3.508114 8.319183 23 C 7.175272 9.381414 5.086048 2.591316 8.147595 24 C 6.350481 8.512158 4.248105 3.509706 7.323585 25 C 5.516710 7.707601 2.867416 4.831874 6.624775 26 C 4.029906 4.367321 4.424533 11.343383 4.657592 27 C 4.405102 4.470036 5.182392 11.512810 4.780385 28 C 5.492084 5.049187 6.531704 12.827129 5.631158 29 C 6.183696 5.512567 7.205237 13.915913 6.307437 30 C 5.923181 5.425256 6.685441 13.785930 6.214361 31 C 4.914945 4.873024 5.359981 12.565624 5.439391 32 H 2.099875 2.149909 6.339078 9.630575 1.081780 33 H 3.230547 2.148194 6.152335 12.270759 3.145010 34 H 3.233823 5.008844 1.918664 8.161362 4.367769 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880997 8.917271 3.349076 7.712242 8.181608 37 H 6.897159 9.108578 4.071664 5.633649 8.099607 38 H 8.084152 10.316575 5.833853 3.489413 9.120582 39 H 6.609876 8.654963 4.888186 3.492786 7.460726 40 H 5.103508 7.185859 2.519626 5.646646 6.187516 41 H 4.193190 4.530802 4.925956 10.705729 4.579123 42 H 7.131744 6.238968 8.278718 14.917984 7.133557 43 H 6.719495 6.099577 7.446000 14.697891 6.984756 44 H 3.257114 3.959034 4.083493 10.970523 4.115810 45 H 2.513536 4.184655 2.758888 9.213838 3.743958 46 H 5.629794 6.947296 2.986554 9.629680 6.653493 47 H 6.630696 7.912299 3.468102 10.536597 7.734312 48 H 6.079514 6.931705 4.176625 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564051 0.000000 15 C 5.880320 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479292 17 C 7.204854 4.782264 4.812765 3.912265 4.670028 18 C 6.663248 4.379510 4.266000 3.667915 4.343604 19 C 10.363279 8.961941 8.923796 8.915193 9.256441 20 C 7.376890 5.359673 5.278811 4.930374 5.474305 21 C 8.370714 6.405218 6.525330 6.142851 6.763748 22 C 9.248878 7.484371 7.591475 7.340464 7.878835 23 C 9.245324 7.672708 7.624171 7.538420 7.927535 24 C 8.354863 6.826157 6.591798 6.594007 6.867151 25 C 7.378066 5.627194 5.336126 5.232288 5.557643 26 C 3.298287 2.514118 1.523572 2.534599 2.995492 27 C 3.712760 3.581057 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095517 30 C 4.360859 4.392172 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212138 6.624356 7.623705 33 H 1.081186 2.857921 3.577795 4.862020 5.900529 34 H 4.372492 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124337 5.740308 5.872065 4.948582 5.669584 37 H 8.617700 6.560482 6.818302 6.309480 7.041300 38 H 10.089335 8.347518 8.554446 8.272134 8.857642 39 H 8.600621 7.281839 6.932485 7.069982 7.209771 40 H 6.823191 5.136256 4.616786 4.606911 4.785976 41 H 3.998281 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060033 43 H 5.011318 5.073071 4.697481 5.095207 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451757 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288320 6.759534 27 C 4.869351 7.232394 6.549336 10.522915 7.366377 28 C 6.123721 8.524806 7.901935 11.858097 8.746115 29 C 6.573579 8.983549 8.547984 12.907234 9.543141 30 C 5.868356 8.212474 7.959488 12.726230 9.090405 31 C 4.526733 6.850622 6.606918 11.485190 7.761881 32 H 6.755063 7.924997 7.037812 8.875324 7.129682 33 H 5.723045 7.621152 7.213003 11.279474 8.074442 34 H 2.433736 4.182066 3.166855 7.099148 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032563 2.684992 4.592127 2.151248 41 H 4.886710 7.129843 6.270818 9.758830 6.901157 42 H 7.638102 10.050520 9.624704 13.925179 10.613746 43 H 6.513483 8.772836 8.661212 13.620059 9.866842 44 H 3.380940 5.136979 5.004844 9.877473 6.125020 45 H 2.551098 3.918046 3.530342 8.123069 4.475484 46 H 2.764025 4.794097 4.184390 8.566092 5.079599 47 H 2.689797 4.480955 4.392636 9.427238 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074296 9.028003 7.919011 6.708075 27 C 8.699061 9.606954 9.361165 8.138781 7.053640 28 C 10.081865 10.990135 10.720325 9.476305 8.415467 29 C 10.842399 11.850328 11.706958 10.517734 9.375585 30 C 10.324183 11.431936 11.451323 10.356728 9.125756 31 C 8.970232 10.101687 10.182169 9.139726 7.877109 32 H 7.909146 8.356760 8.081541 7.312762 6.805690 33 H 9.096045 10.058651 10.111655 9.203632 8.147063 34 H 5.108786 6.001953 5.846321 4.728034 3.535705 35 H 6.800744 8.070118 8.398166 7.541141 6.166371 36 H 2.928616 4.249018 5.271975 5.285933 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044764 8.667679 7.393279 6.409446 42 H 11.919852 12.916811 12.744675 11.534953 10.414683 43 H 11.054072 12.214038 12.316561 11.267974 10.004390 44 H 7.091751 8.249159 8.559216 7.780413 6.544211 45 H 5.418953 6.518999 6.815081 6.093762 4.902951 46 H 6.434931 7.421303 7.300129 6.144271 4.914788 47 H 6.773295 7.928658 8.083767 7.120461 5.809590 48 H 7.826724 8.928721 8.928242 7.816234 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615729 6.440116 7.206131 7.217657 33 H 3.136282 3.644302 4.053000 4.054677 3.593217 34 H 3.193805 3.608972 4.993718 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051514 4.098468 36 H 7.294989 8.308511 9.595730 10.023720 9.207849 37 H 8.336889 9.143951 10.513538 11.160261 10.517639 38 H 10.053583 10.631704 12.017011 12.847750 12.383270 39 H 8.141678 8.176622 9.460151 10.594226 10.575118 40 H 5.886792 6.115949 7.455488 8.464828 8.307015 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321230 3.652122 4.734626 5.440582 5.223457 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999035 4.948889 0.000000 35 H 2.827374 7.117697 4.776943 3.481403 0.000000 36 H 7.848138 8.728330 8.546206 5.224231 5.204020 37 H 9.140564 8.371144 9.278353 5.638608 6.814368 38 H 11.037107 9.115494 10.903058 7.026461 8.939473 39 H 9.435253 7.361216 9.473844 5.014770 8.079273 40 H 7.117536 6.436913 7.552887 2.747220 5.623714 41 H 3.368710 5.271329 4.201174 3.168950 4.519357 42 H 3.389584 7.988494 4.821696 6.929527 6.058661 43 H 2.135534 8.008324 4.105461 6.553393 4.570353 44 H 2.801739 5.152646 2.686778 3.638924 2.562764 45 H 4.102395 4.592404 3.791101 2.551828 3.022914 46 H 4.247161 7.396642 6.232335 2.647489 3.061983 47 H 4.426497 8.581569 6.823103 3.881604 2.514065 48 H 3.065147 7.872423 5.721175 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306559 0.000000 38 H 4.708957 2.457602 0.000000 39 H 6.300537 4.958342 4.303945 0.000000 40 H 4.761948 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807341 10.091250 7.329126 5.426675 42 H 11.086758 12.243459 13.919490 11.570083 9.483828 43 H 9.718842 11.164165 13.134053 11.538737 9.227547 44 H 6.027999 7.105911 9.058786 8.293869 6.098487 45 H 4.823534 5.523758 7.339807 6.663883 4.587500 46 H 5.805576 6.870572 8.446512 6.371677 4.036139 47 H 5.371656 6.958672 8.857628 7.539996 5.153655 48 H 6.700753 8.106610 9.918253 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978340 4.523614 0.000000 45 H 4.562909 7.192734 6.079802 1.772981 0.000000 46 H 3.491012 6.396252 6.058945 4.762472 4.400699 47 H 4.892261 6.873388 5.985405 4.909550 4.820882 48 H 3.550013 5.132247 4.546221 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900864595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000017 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3160 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2441 2176. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000103 -0.000000348 2 9 0.000000257 0.000000502 0.000000390 3 9 0.000000315 0.000000942 0.000000224 4 8 0.000000021 0.000000056 0.000000350 5 7 0.000000159 0.000000176 0.000000533 6 7 0.000000087 -0.000000224 0.000000429 7 7 0.000000160 0.000000097 0.000000846 8 7 -0.000000142 -0.000000169 -0.000000192 9 7 -0.000000356 -0.000001327 -0.000000603 10 6 0.000000015 -0.000000042 0.000000868 11 6 0.000000115 0.000000127 0.000000628 12 6 -0.000000084 0.000000020 0.000000371 13 6 0.000000059 0.000000152 0.000000040 14 6 0.000000037 0.000000371 -0.000000071 15 6 0.000000094 0.000000422 -0.000000389 16 6 0.000000082 0.000000024 -0.000000208 17 6 -0.000000148 -0.000000487 -0.000000275 18 6 -0.000000100 -0.000000365 -0.000000436 19 6 -0.000000507 -0.000001016 -0.000000710 20 6 -0.000000193 -0.000000604 -0.000000363 21 6 -0.000000249 -0.000000861 -0.000000345 22 6 -0.000000245 -0.000001066 -0.000000483 23 6 -0.000000233 -0.000000995 -0.000000527 24 6 -0.000000190 -0.000000730 -0.000000355 25 6 -0.000000161 -0.000000524 -0.000000448 26 6 0.000000006 0.000000579 0.000000153 27 6 0.000000181 0.000000650 0.000000147 28 6 0.000000254 0.000000850 0.000000331 29 6 0.000000250 0.000001005 0.000000325 30 6 0.000000267 0.000000898 0.000000365 31 6 0.000000263 0.000000602 0.000000418 32 1 0.000000053 -0.000000204 0.000000785 33 1 0.000000194 0.000000336 0.000000759 34 1 0.000000005 0.000000126 -0.000000277 35 1 0.000000063 0.000000308 -0.000000066 36 1 -0.000000208 -0.000000566 -0.000000394 37 1 -0.000000284 -0.000000908 -0.000000399 38 1 -0.000000377 -0.000001220 -0.000000525 39 1 -0.000000251 -0.000000622 -0.000000534 40 1 -0.000000144 -0.000000309 -0.000000406 41 1 0.000000127 0.000000538 0.000000058 42 1 0.000000340 0.000001193 0.000000409 43 1 0.000000301 0.000000990 0.000000462 44 1 0.000000068 0.000000167 0.000000389 45 1 0.000000027 -0.000000135 0.000000239 46 1 0.000000011 0.000000345 -0.000000410 47 1 0.000000024 0.000000407 -0.000000477 48 1 0.000000106 0.000000591 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000460 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 0.000000057 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= 4.96D-11 DEPred=-7.07D-12 R=-7.01D+00 Trust test=-7.01D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.98985287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 0.00000 0.00000 -0.00000 -0.00000 3.03481 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 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D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.110825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974935 6.691587 2 9 0 -2.003624 10.810994 2.800691 3 9 0 2.378677 9.373279 -0.043546 4 8 0 1.081969 8.428591 4.470359 5 7 0 1.113429 11.198615 5.093698 6 7 0 2.112952 10.926796 5.956978 7 7 0 2.706339 12.604621 4.562060 8 7 0 -0.487935 7.381317 6.489934 9 7 0 3.762716 4.214038 11.975189 10 6 0 3.041600 11.794654 5.598164 11 6 0 1.484730 12.195781 4.270859 12 6 0 -0.111028 10.433434 5.112739 13 6 0 -0.055893 9.193768 4.179898 14 6 0 -1.351452 8.339807 4.376193 15 6 0 -1.360908 7.115043 3.454439 16 6 0 -1.473500 7.892419 5.806012 17 6 0 -2.183346 7.278048 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979416 4.694991 11.263835 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114485 6.364916 10.059889 22 6 0 0.815811 5.791394 10.910031 23 6 0 2.015229 5.285472 10.389870 24 6 0 2.268823 5.362955 9.014392 25 6 0 1.328932 5.935813 8.172663 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180764 9.295838 1.972494 28 6 0 1.292583 9.728442 0.660359 29 6 0 0.325410 10.512470 0.051782 30 6 0 -0.793241 10.871530 0.796050 31 6 0 -0.902962 10.438553 2.106961 32 1 0 3.993759 11.848198 6.108825 33 1 0 0.841445 12.588985 3.495916 34 1 0 0.910509 7.991739 5.326743 35 1 0 -2.211839 8.971963 4.139197 36 1 0 -2.733398 7.070414 8.955202 37 1 0 -1.028048 6.773265 10.479551 38 1 0 0.624555 5.739798 11.976433 39 1 0 3.197536 4.971934 8.612790 40 1 0 1.520113 5.990015 7.106796 41 1 0 1.956574 8.684917 2.416841 42 1 0 0.447547 10.832051 -0.976960 43 1 0 -1.582530 11.482809 0.372539 44 1 0 -0.939800 11.085923 4.832629 45 1 0 -0.256295 10.108690 6.144611 46 1 0 -0.477087 6.499360 3.636594 47 1 0 -2.252747 6.509399 3.634599 48 1 0 -1.361430 7.422665 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637520 4.240815 4.790535 0.000000 5 N 5.437632 3.888978 5.596784 2.839468 0.000000 6 N 5.918184 5.188617 6.204056 3.084476 1.348401 7 N 7.623485 5.338845 5.635650 4.481765 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368708 9 N 9.343695 12.686288 13.152313 9.015062 10.156671 10 C 7.200606 5.852155 6.175064 4.054933 2.080287 11 C 6.592682 4.030837 5.232567 3.793908 1.345090 12 C 4.083426 3.011650 5.823215 2.419771 1.444008 13 C 4.031019 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002382 5.875034 2.436860 3.842296 15 C 3.713123 3.807955 5.596430 2.953836 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328851 9.522845 4.978926 5.913620 18 C 2.540977 6.344314 8.776016 4.075629 5.330353 19 C 8.184338 11.569831 12.251699 7.980689 9.156944 20 C 3.980199 7.628678 9.475724 4.753259 6.040098 21 C 4.696307 8.719656 10.832613 6.077261 7.038144 22 C 6.070202 9.945199 11.629845 6.963837 7.947097 23 C 6.760150 10.211670 11.211531 6.766889 7.989239 24 C 6.292577 9.302957 9.906615 5.608475 7.124725 25 C 4.977727 7.983195 8.967956 4.470122 6.101111 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645979 3.656092 28 C 7.587220 4.076508 1.342097 4.031137 4.674184 29 C 7.832237 3.615248 2.350053 4.943556 5.149047 30 C 6.917965 2.342494 3.607040 4.794258 4.712977 31 C 5.597731 1.353304 4.065543 3.683143 3.682950 32 H 7.984181 6.927347 6.825349 4.780879 3.122297 33 H 6.780887 3.426223 5.023110 4.279751 2.135418 34 H 4.107566 4.777165 5.736216 0.976541 3.221730 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238958 10.602545 6.042805 6.837495 37 H 4.420316 8.730400 11.362281 6.580477 7.292261 38 H 6.767612 10.808265 12.679078 7.986237 8.798280 39 H 7.118224 9.743058 9.745488 5.795157 7.449770 40 H 4.921009 7.362139 7.956821 3.617931 5.598881 41 H 6.556372 4.511176 2.589501 2.246680 3.767644 42 H 8.865997 4.503258 2.593942 5.987686 6.118060 43 H 7.358193 2.554326 4.507151 5.763673 5.444108 44 H 4.150891 2.309995 6.141866 3.358601 2.072825 45 H 3.490244 3.837732 6.765885 2.723381 2.041690 46 H 4.206333 4.649649 5.473412 2.616821 5.170677 47 H 3.463862 4.388756 6.571198 3.937273 5.953895 48 H 4.608619 3.471176 4.877804 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418956 0.000000 9 N 9.165244 11.245990 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932381 0.000000 11 C 2.201813 1.320710 5.656392 11.324934 2.084822 12 C 2.429451 3.599286 3.369591 10.038924 3.468086 13 C 3.296253 4.405666 2.967812 10.007299 4.286088 14 C 4.603638 5.889724 2.476342 10.045965 5.720847 15 C 5.732352 6.921328 3.169734 10.357149 6.773212 16 C 4.700306 6.420539 1.303961 8.888598 5.971330 17 C 6.012182 8.027280 2.305312 7.756420 7.328324 18 C 5.224957 7.352869 1.377458 6.859068 6.529218 19 C 8.230971 10.370661 6.482977 1.162281 9.083442 20 C 5.612498 7.850212 2.461056 5.390269 6.832288 21 C 6.527335 8.781634 3.730565 4.829838 7.703890 22 C 7.251735 9.502152 4.874922 3.508114 8.319207 23 C 7.175278 9.381415 5.086049 2.591316 8.147597 24 C 6.350465 8.512133 4.248104 3.509707 7.323562 25 C 5.516689 7.707574 2.867414 4.831874 6.624749 26 C 4.029917 4.367324 4.424534 11.343390 4.657603 27 C 4.405123 4.470041 5.182395 11.512822 4.780405 28 C 5.492106 5.049196 6.531706 12.827142 5.631182 29 C 6.183713 5.512578 7.205238 13.915924 6.307458 30 C 5.923191 5.425264 6.685441 13.785938 6.214375 31 C 4.914951 4.873028 5.359981 12.565630 5.439400 32 H 2.099875 2.149909 6.339073 9.630576 1.081780 33 H 3.230546 2.148194 6.152333 12.270763 3.145011 34 H 3.233825 5.008835 1.918665 8.161369 4.367767 35 H 5.082275 6.128906 3.320838 10.942391 6.139609 36 H 6.880998 8.917280 3.349076 7.712243 8.181611 37 H 6.897200 9.108626 4.071669 5.633648 8.099650 38 H 8.084189 10.316615 5.833857 3.489412 9.120620 39 H 6.609844 8.654918 4.888184 3.492787 7.460684 40 H 5.103463 7.185807 2.519622 5.646646 6.187465 41 H 4.193214 4.530805 4.925961 10.705743 4.579145 42 H 7.131763 6.238981 8.278720 14.917995 7.133580 43 H 6.719501 6.099586 7.445999 14.697897 6.984768 44 H 3.257112 3.959037 4.083498 10.970534 4.115810 45 H 2.513530 4.184655 2.758890 9.213848 3.743954 46 H 5.629802 6.947295 2.986556 9.629682 6.653500 47 H 6.630699 7.912297 3.468104 10.536599 7.734314 48 H 6.079520 6.931704 4.176627 11.319181 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542523 1.564051 0.000000 15 C 5.880314 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204864 4.782273 4.812769 3.912265 4.670023 18 C 6.663252 4.379517 4.266003 3.667916 4.343602 19 C 10.363284 8.961951 8.923803 8.915196 9.256443 20 C 7.376895 5.359682 5.278817 4.930376 5.474305 21 C 8.370743 6.405244 6.525345 6.142856 6.763744 22 C 9.248904 7.484394 7.591489 7.340468 7.878833 23 C 9.245328 7.672718 7.624177 7.538422 7.927536 24 C 8.354844 6.826152 6.591796 6.594008 6.867157 25 C 7.378045 5.627186 5.336121 5.232288 5.557649 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712754 3.581060 2.532266 3.619929 3.662257 28 C 4.377258 4.721316 3.806760 4.767247 4.655937 29 C 4.688088 5.080355 4.350369 5.121803 5.095513 30 C 4.360859 4.392169 3.848246 4.420254 4.636860 31 C 3.670337 3.108357 2.562047 3.123346 3.615402 32 H 3.129562 4.454551 5.212143 6.624356 7.623711 33 H 1.081186 2.857923 3.577785 4.862016 5.900518 34 H 4.372481 2.655412 1.921994 2.478137 3.071392 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124350 5.740318 5.872069 4.948581 5.669578 37 H 8.617749 6.560521 6.818324 6.309487 7.041293 38 H 10.089375 8.347550 8.554465 8.272140 8.857637 39 H 8.600583 7.281823 6.932476 7.069980 7.209779 40 H 6.823145 5.136230 4.616769 4.606908 4.785988 41 H 3.998273 3.821015 2.723477 3.860207 3.814027 42 H 5.520427 6.128240 5.434207 6.172837 6.060029 43 H 5.011319 5.073066 4.697480 5.095204 5.350197 44 H 2.725017 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451756 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751542 10.288327 6.759538 27 C 4.869350 7.232396 6.549340 10.522925 7.366384 28 C 6.123720 8.524807 7.901938 11.858108 8.746121 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850622 6.606919 11.485195 7.761883 32 H 6.755058 7.924995 7.037809 8.875324 7.129680 33 H 5.723046 7.621166 7.213009 11.279478 8.074448 34 H 2.433734 4.182068 3.166858 7.099154 3.777699 35 H 2.118686 4.260686 4.329978 9.798065 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738455 2.728261 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270823 9.758843 6.901166 42 H 7.638100 10.050519 9.624705 13.925190 10.613751 43 H 6.513480 8.772834 8.661211 13.620065 9.866844 44 H 3.380944 5.136991 5.004853 9.877484 6.125030 45 H 2.551098 3.918056 3.530350 8.123079 4.475494 46 H 2.764024 4.794090 4.184387 8.566093 5.079598 47 H 2.689797 4.480946 4.392633 9.427240 5.577712 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074310 9.028010 7.919009 6.708071 27 C 8.699076 9.606971 9.361174 8.138782 7.053639 28 C 10.081880 10.990151 10.720335 9.476307 8.415466 29 C 10.842413 11.850342 11.706966 10.517735 9.375583 30 C 10.324195 11.431948 11.451329 10.356727 9.125752 31 C 8.970244 10.101698 10.182174 9.139722 7.877104 32 H 7.909169 8.356781 8.081540 7.312735 6.805661 33 H 9.096075 10.058678 10.111660 9.203614 8.147043 34 H 5.108800 6.001966 5.846328 4.728032 3.535700 35 H 6.800748 8.070122 8.398168 7.541141 6.166370 36 H 2.928612 4.249015 5.271977 5.285938 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251538 9.044783 8.667691 7.393282 6.409446 42 H 11.919866 12.916826 12.744684 11.534954 10.414681 43 H 11.054082 12.214049 12.316565 11.267971 10.004385 44 H 7.091777 8.249183 8.559227 7.780410 6.544205 45 H 5.418981 6.519024 6.815092 6.093756 4.902942 46 H 6.434926 7.421299 7.300130 6.144278 4.914795 47 H 6.773285 7.928650 8.083768 7.120471 5.809600 48 H 7.826722 8.928719 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615755 6.440147 7.206158 7.217675 33 H 3.136266 3.644278 4.052976 4.054659 3.593205 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098465 36 H 7.294991 8.308513 9.595731 10.023719 9.207848 37 H 8.336910 9.143973 10.513559 11.160281 10.517657 38 H 10.053601 10.631725 12.017032 12.847769 12.383286 39 H 8.141670 8.176616 9.460146 10.594220 10.575111 40 H 5.886778 6.115936 7.455477 8.464817 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044924 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637171 5.958863 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999036 4.948875 0.000000 35 H 2.827372 7.117697 4.776945 3.481402 0.000000 36 H 7.848138 8.728328 8.546223 5.224233 5.204019 37 H 9.140582 8.371185 9.278403 5.638627 6.814376 38 H 11.037123 9.115531 10.903099 7.026478 8.939479 39 H 9.435244 7.361169 9.473808 5.014761 8.079270 40 H 7.117522 6.436860 7.552843 2.747199 5.623710 41 H 3.368710 5.271358 4.201150 3.168955 4.519355 42 H 3.389585 7.988524 4.821679 6.929529 6.058657 43 H 2.135534 8.008339 4.105455 6.553392 4.570349 44 H 2.801733 5.152644 2.686788 3.638924 2.562764 45 H 4.102390 4.592398 3.791106 2.551827 3.022911 46 H 4.247163 7.396652 6.232323 2.647493 3.061983 47 H 4.426494 8.581573 6.823094 3.881606 2.514063 48 H 3.065147 7.872432 5.721162 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306546 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761956 4.299080 4.957620 2.473511 0.000000 41 H 8.206864 8.807365 10.091274 7.329121 5.426663 42 H 11.086756 12.243479 13.919510 11.570078 9.483818 43 H 9.718839 11.164182 13.134069 11.538729 9.227535 44 H 6.028012 7.105951 9.058819 8.293856 6.098466 45 H 4.823545 5.523800 7.339841 6.663867 4.587473 46 H 5.805569 6.870563 8.446505 6.371688 4.036154 47 H 5.371646 6.958656 8.857615 7.540012 5.153677 48 H 6.700747 8.106605 9.918250 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978336 4.523607 0.000000 45 H 4.562915 7.192734 6.079796 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400700 47 H 4.892258 6.873381 5.985401 4.909550 4.820880 48 H 3.550006 5.132241 4.546221 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897544833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000025 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2598 2524. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2939 914. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000217 -0.000000082 2 9 0.000000079 0.000000602 0.000000239 3 9 0.000000215 0.000000996 0.000000273 4 8 0.000000060 0.000000261 -0.000000372 5 7 -0.000000088 -0.000000135 0.000000533 6 7 0.000000048 0.000000001 0.000000692 7 7 0.000000108 0.000000106 0.000000887 8 7 -0.000000016 -0.000000125 -0.000000395 9 7 -0.000000448 -0.000001236 -0.000000685 10 6 0.000000103 -0.000000191 0.000000527 11 6 0.000000205 0.000000295 0.000000847 12 6 0.000000302 0.000000103 0.000000272 13 6 0.000000125 0.000000398 0.000000204 14 6 0.000000058 0.000000068 -0.000000145 15 6 0.000000001 0.000000406 -0.000000269 16 6 -0.000000096 -0.000000105 -0.000000178 17 6 -0.000000191 -0.000000302 -0.000000474 18 6 -0.000000217 -0.000000465 -0.000000139 19 6 -0.000000245 -0.000001234 -0.000000526 20 6 -0.000000206 -0.000000560 -0.000000411 21 6 -0.000000288 -0.000000816 -0.000000486 22 6 -0.000000305 -0.000001002 -0.000000523 23 6 -0.000000348 -0.000000923 -0.000000432 24 6 -0.000000315 -0.000000661 -0.000000614 25 6 -0.000000143 -0.000000552 -0.000000435 26 6 0.000000319 0.000000440 0.000000217 27 6 0.000000177 0.000000579 0.000000220 28 6 0.000000226 0.000000873 0.000000183 29 6 0.000000349 0.000000994 0.000000408 30 6 0.000000254 0.000000873 0.000000430 31 6 0.000000123 0.000000709 0.000000124 32 1 0.000000036 -0.000000212 0.000000769 33 1 0.000000165 0.000000379 0.000000766 34 1 -0.000000027 -0.000000115 0.000000174 35 1 0.000000090 0.000000318 0.000000001 36 1 -0.000000162 -0.000000588 -0.000000397 37 1 -0.000000258 -0.000000877 -0.000000378 38 1 -0.000000358 -0.000001202 -0.000000484 39 1 -0.000000209 -0.000000669 -0.000000518 40 1 -0.000000133 -0.000000346 -0.000000430 41 1 0.000000145 0.000000515 0.000000157 42 1 0.000000355 0.000001176 0.000000449 43 1 0.000000294 0.000000985 0.000000460 44 1 0.000000114 0.000000129 0.000000429 45 1 -0.000000028 -0.000000060 0.000000315 46 1 0.000000061 0.000000379 -0.000000409 47 1 0.000000043 0.000000389 -0.000000504 48 1 0.000000117 0.000000617 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000062 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -7.73D-12 DEPred=-1.11D-11 R= 6.96D-01 Trust test= 6.96D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.00007487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.015241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974932 6.691587 2 9 0 -2.003627 10.810989 2.800685 3 9 0 2.378692 9.373289 -0.043533 4 8 0 1.081966 8.428586 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112954 10.926787 5.956971 7 7 0 2.706325 12.604627 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762721 4.214045 11.975183 10 6 0 3.041598 11.794649 5.598156 11 6 0 1.484715 12.195789 4.270872 12 6 0 -0.111032 10.433429 5.112743 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351455 8.339802 4.376191 15 6 0 -1.360908 7.115040 3.454435 16 6 0 -1.473505 7.892412 5.806009 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979420 4.694995 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364941 10.059889 22 6 0 0.815824 5.791421 10.910031 23 6 0 2.015230 5.285475 10.389866 24 6 0 2.268812 5.362934 9.014384 25 6 0 1.328920 5.935790 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972502 28 6 0 1.292593 9.728448 0.660368 29 6 0 0.325422 10.512475 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993762 11.848188 6.108809 33 1 0 0.841421 12.589001 3.495939 34 1 0 0.910506 7.991733 5.326743 35 1 0 -2.211842 8.971958 4.139195 36 1 0 -2.733397 7.070416 8.955204 37 1 0 -1.028026 6.773309 10.479554 38 1 0 0.624579 5.739843 11.976436 39 1 0 3.197517 4.971894 8.612779 40 1 0 1.520091 5.989974 7.106785 41 1 0 1.956578 8.684922 2.416852 42 1 0 0.447563 10.832058 -0.976953 43 1 0 -1.582523 11.482808 0.372536 44 1 0 -0.939805 11.085917 4.832634 45 1 0 -0.256298 10.108683 6.144615 46 1 0 -0.477084 6.499359 3.636590 47 1 0 -2.252744 6.509392 3.634593 48 1 0 -1.361429 7.422664 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790530 0.000000 5 N 5.437629 3.888983 5.596777 2.839472 0.000000 6 N 5.918186 5.188622 6.204033 3.084471 1.348401 7 N 7.623481 5.338844 5.635639 4.481771 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368708 9 N 9.343694 12.686286 13.152296 9.015054 10.156660 10 C 7.200607 5.852156 6.175037 4.054931 2.080287 11 C 6.592675 4.030838 5.232570 3.793919 1.345090 12 C 4.083422 3.011658 5.823213 2.419772 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875036 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222688 7.158880 2.932896 4.257998 17 C 1.713459 6.328853 9.522844 4.978924 5.913613 18 C 2.540977 6.344316 8.776013 4.075626 5.330348 19 C 8.184337 11.569830 12.251684 7.980682 9.156935 20 C 3.980199 7.628679 9.475716 4.753254 6.040091 21 C 4.696307 8.719650 10.832598 6.077249 7.038119 22 C 6.070202 9.945193 11.629828 6.963825 7.947073 23 C 6.760149 10.211669 11.211519 6.766883 7.989230 24 C 6.292575 9.302962 9.906609 5.608476 7.124733 25 C 4.977726 7.983201 8.967953 4.470126 6.101122 26 C 5.258973 2.373201 3.623438 2.355922 3.014536 27 C 6.417999 3.622422 2.346361 2.645975 3.656087 28 C 7.587223 4.076509 1.342097 4.031133 4.674179 29 C 7.832241 3.615248 2.350053 4.943553 5.149043 30 C 6.917970 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065544 3.683143 3.682951 32 H 7.984185 6.927348 6.825313 4.780874 3.122297 33 H 6.780877 3.426223 5.023133 4.279767 2.135418 34 H 4.107566 4.777169 5.736212 0.976541 3.221733 35 H 2.841473 2.284075 6.223285 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042802 6.837487 37 H 4.420317 8.730389 11.362262 6.580459 7.292223 38 H 6.767612 10.808255 12.679057 7.986222 8.798247 39 H 7.118222 9.743067 9.745486 5.795164 7.449790 40 H 4.921007 7.362151 7.956826 3.617946 5.598911 41 H 6.556372 4.511176 2.589502 2.246674 3.767637 42 H 8.866002 4.503258 2.593942 5.987683 6.118055 43 H 7.358198 2.554325 4.507150 5.763672 5.444108 44 H 4.150885 2.310005 6.141866 3.358601 2.072824 45 H 3.490241 3.837742 6.765882 2.723382 2.041690 46 H 4.206339 4.649647 5.473412 2.616816 5.170675 47 H 3.463870 4.388758 6.571203 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165234 11.245985 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932374 0.000000 11 C 2.201813 1.320710 5.656393 11.324927 2.084822 12 C 2.429452 3.599285 3.369589 10.038913 3.468086 13 C 3.296249 4.405667 2.967810 10.007292 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921329 3.169733 10.357147 6.773208 16 C 4.700309 6.420542 1.303961 8.888597 5.971333 17 C 6.012181 8.027274 2.305312 7.756419 7.328323 18 C 5.224955 7.352867 1.377458 6.859067 6.529218 19 C 8.230962 10.370656 6.482976 1.162281 9.083436 20 C 5.612494 7.850208 2.461055 5.390268 6.832285 21 C 6.527312 8.781609 3.730562 4.829838 7.703868 22 C 7.251712 9.502129 4.874919 3.508114 8.319185 23 C 7.175270 9.381410 5.086048 2.591316 8.147592 24 C 6.350474 8.512150 4.248104 3.509706 7.323577 25 C 5.516703 7.707593 2.867415 4.831874 6.624767 26 C 4.029908 4.367321 4.424533 11.343382 4.657593 27 C 4.405104 4.470036 5.182392 11.512809 4.780386 28 C 5.492087 5.049187 6.531704 12.827128 5.631160 29 C 6.183698 5.512568 7.205236 13.915912 6.307439 30 C 5.923182 5.425257 6.685440 13.785930 6.214363 31 C 4.914946 4.873025 5.359981 12.565624 5.439393 32 H 2.099875 2.149909 6.339077 9.630570 1.081780 33 H 3.230547 2.148194 6.152334 12.270756 3.145010 34 H 3.233823 5.008842 1.918664 8.161362 4.367768 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880997 8.917272 3.349076 7.712242 8.181609 37 H 6.897165 9.108585 4.071665 5.633649 8.099614 38 H 8.084157 10.316580 5.833854 3.489413 9.120587 39 H 6.609866 8.654950 4.888185 3.492786 7.460713 40 H 5.103497 7.185847 2.519625 5.646646 6.187503 41 H 4.193192 4.530800 4.925956 10.705728 4.579123 42 H 7.131747 6.238969 8.278718 14.917983 7.133559 43 H 6.719496 6.099578 7.446000 14.697890 6.984758 44 H 3.257114 3.959035 4.083493 10.970523 4.115810 45 H 2.513535 4.184655 2.758888 9.213837 3.743958 46 H 5.629794 6.947294 2.986555 9.629681 6.653493 47 H 6.630696 7.912298 3.468102 10.536598 7.734312 48 H 6.079515 6.931705 4.176626 11.319179 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363277 8.961940 8.923796 8.915193 9.256441 20 C 7.376889 5.359673 5.278811 4.930374 5.474305 21 C 8.370718 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245321 7.672707 7.624170 7.538420 7.927535 24 C 8.354857 6.826154 6.591796 6.594006 6.867152 25 C 7.378060 5.627191 5.336123 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581057 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095516 30 C 4.360860 4.392172 3.848247 4.420256 4.636862 31 C 3.670339 3.108361 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862020 5.900527 34 H 4.372490 2.655412 1.921994 2.478138 3.071391 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124339 5.740310 5.872066 4.948582 5.669583 37 H 8.617708 6.560489 6.818305 6.309481 7.041299 38 H 10.089340 8.347523 8.554449 8.272135 8.857641 39 H 8.600610 7.281833 6.932482 7.069981 7.209772 40 H 6.823181 5.136249 4.616781 4.606909 4.785978 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095207 5.350198 44 H 2.725012 1.091360 2.188057 2.814061 4.224290 45 H 3.301220 1.091477 2.176544 2.730501 4.173623 46 H 6.058076 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759534 27 C 4.869350 7.232394 6.549336 10.522914 7.366377 28 C 6.123721 8.524806 7.901935 11.858096 8.746115 29 C 6.573579 8.983549 8.547984 12.907233 9.543141 30 C 5.868356 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850623 6.606918 11.485189 7.761881 32 H 6.755062 7.924996 7.037810 8.875319 7.129680 33 H 5.723046 7.621154 7.213003 11.279472 8.074441 34 H 2.433736 4.182066 3.166855 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129843 6.270817 9.758829 6.901156 42 H 7.638102 10.050520 9.624704 13.925179 10.613746 43 H 6.513483 8.772837 8.661212 13.620059 9.866842 44 H 3.380942 5.136981 5.004845 9.877473 6.125020 45 H 2.551099 3.918047 3.530343 8.123069 4.475485 46 H 2.764025 4.794096 4.184390 8.566092 5.079599 47 H 2.689797 4.480954 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028003 7.919009 6.708073 27 C 8.699062 9.606955 9.361164 8.138779 7.053638 28 C 10.081866 10.990136 10.720324 9.476302 8.415464 29 C 10.842401 11.850329 11.706957 10.517732 9.375583 30 C 10.324185 11.431938 11.451323 10.356726 9.125754 31 C 8.970234 10.101688 10.182169 9.139724 7.877107 32 H 7.909148 8.356761 8.081537 7.312752 6.805681 33 H 9.096048 10.058653 10.111654 9.203626 8.147057 34 H 5.108788 6.001954 5.846321 4.728032 3.535702 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251521 9.044765 8.667678 7.393277 6.409443 42 H 11.919854 12.916812 12.744675 11.534951 10.414680 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091754 8.249162 8.559216 7.780411 6.544208 45 H 5.418957 6.519002 6.815081 6.093759 4.902948 46 H 6.434931 7.421303 7.300129 6.144273 4.914790 47 H 6.773294 7.928657 8.083767 7.120463 5.809592 48 H 7.826724 8.928721 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615731 6.440118 7.206133 7.217659 33 H 3.136280 3.644299 4.052997 4.054675 3.593216 34 H 3.193805 3.608972 4.993718 5.875510 5.632330 35 H 2.760741 4.038474 4.995556 5.051515 4.098468 36 H 7.294990 8.308511 9.595730 10.023720 9.207850 37 H 8.336892 9.143954 10.513541 11.160264 10.517642 38 H 10.053585 10.631706 12.017013 12.847752 12.383272 39 H 8.141675 8.176618 9.460147 10.594222 10.575115 40 H 5.886788 6.115944 7.455484 8.464824 8.307012 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652121 4.734624 5.440581 5.223456 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187379 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948887 0.000000 35 H 2.827374 7.117696 4.776944 3.481403 0.000000 36 H 7.848139 8.728330 8.546208 5.224231 5.204020 37 H 9.140567 8.371151 9.278361 5.638611 6.814370 38 H 11.037109 9.115498 10.903064 7.026463 8.939474 39 H 9.435249 7.361202 9.473835 5.014766 8.079272 40 H 7.117533 6.436900 7.552877 2.747214 5.623713 41 H 3.368710 5.271330 4.201171 3.168950 4.519357 42 H 3.389584 7.988496 4.821695 6.929527 6.058661 43 H 2.135534 8.008326 4.105462 6.553393 4.570353 44 H 2.801738 5.152646 2.686779 3.638924 2.562764 45 H 4.102395 4.592403 3.791101 2.551828 3.022914 46 H 4.247161 7.396641 6.232333 2.647490 3.061983 47 H 4.426496 8.581569 6.823102 3.881605 2.514066 48 H 3.065146 7.872424 5.721173 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807344 10.091252 7.329122 5.426670 42 H 11.086758 12.243462 13.919492 11.570079 9.483824 43 H 9.718843 11.164169 13.134056 11.538734 9.227543 44 H 6.028002 7.105918 9.058791 8.293865 6.098482 45 H 4.823536 5.523765 7.339812 6.663878 4.587493 46 H 5.805576 6.870571 8.446511 6.371680 4.036142 47 H 5.371655 6.958670 8.857626 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081826 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523614 0.000000 45 H 4.562909 7.192735 6.079802 1.772981 0.000000 46 H 3.491011 6.396251 6.058944 4.762472 4.400700 47 H 4.892261 6.873387 5.985405 4.909551 4.820882 48 H 3.550013 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901068795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2566. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1641 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2812 2690. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000000070 -0.000000421 2 9 0.000000313 0.000000481 0.000000359 3 9 0.000000350 0.000000933 0.000000195 4 8 -0.000000021 0.000000029 0.000000439 5 7 0.000000249 0.000000168 0.000000617 6 7 0.000000030 -0.000000199 0.000000317 7 7 0.000000242 0.000000155 0.000000827 8 7 -0.000000282 -0.000000141 -0.000000185 9 7 -0.000000397 -0.000001302 -0.000000643 10 6 -0.000000011 -0.000000086 0.000000938 11 6 0.000000004 0.000000069 0.000000610 12 6 -0.000000103 0.000000044 0.000000394 13 6 0.000000038 0.000000122 -0.000000003 14 6 0.000000004 0.000000403 -0.000000033 15 6 0.000000102 0.000000427 -0.000000397 16 6 0.000000229 -0.000000010 -0.000000165 17 6 -0.000000147 -0.000000508 -0.000000212 18 6 0.000000040 -0.000000359 -0.000000553 19 6 -0.000000285 -0.000001152 -0.000000500 20 6 -0.000000201 -0.000000617 -0.000000346 21 6 -0.000000257 -0.000000847 -0.000000396 22 6 -0.000000386 -0.000001005 -0.000000429 23 6 -0.000000303 -0.000000950 -0.000000622 24 6 -0.000000173 -0.000000718 -0.000000498 25 6 -0.000000224 -0.000000493 -0.000000459 26 6 0.000000023 0.000000590 0.000000104 27 6 0.000000123 0.000000669 0.000000193 28 6 0.000000272 0.000000822 0.000000396 29 6 0.000000242 0.000001022 0.000000276 30 6 0.000000228 0.000000908 0.000000399 31 6 0.000000261 0.000000574 0.000000516 32 1 0.000000069 -0.000000195 0.000000785 33 1 0.000000201 0.000000345 0.000000758 34 1 0.000000034 0.000000162 -0.000000352 35 1 0.000000072 0.000000294 -0.000000069 36 1 -0.000000233 -0.000000572 -0.000000366 37 1 -0.000000276 -0.000000913 -0.000000391 38 1 -0.000000361 -0.000001230 -0.000000491 39 1 -0.000000225 -0.000000640 -0.000000524 40 1 -0.000000142 -0.000000314 -0.000000381 41 1 0.000000125 0.000000546 0.000000038 42 1 0.000000343 0.000001200 0.000000389 43 1 0.000000300 0.000000995 0.000000450 44 1 0.000000081 0.000000160 0.000000393 45 1 0.000000028 -0.000000126 0.000000210 46 1 -0.000000002 0.000000345 -0.000000416 47 1 0.000000029 0.000000406 -0.000000480 48 1 0.000000105 0.000000580 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000464 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 0.000000066 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= 5.14D-11 DEPred=-9.02D-12 R=-5.70D+00 Trust test=-5.70D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.80210406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.106249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003624 10.810995 2.800692 3 9 0 2.378675 9.373278 -0.043548 4 8 0 1.081968 8.428591 4.470358 5 7 0 1.113430 11.198614 5.093698 6 7 0 2.112952 10.926794 5.956979 7 7 0 2.706342 12.604618 4.562061 8 7 0 -0.487935 7.381318 6.489934 9 7 0 3.762716 4.214040 11.975190 10 6 0 3.041602 11.794651 5.598165 11 6 0 1.484734 12.195779 4.270859 12 6 0 -0.111028 10.433434 5.112738 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351453 8.339808 4.376193 15 6 0 -1.360910 7.115044 3.454439 16 6 0 -1.473500 7.892419 5.806012 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694993 11.263836 20 6 0 0.123864 6.440387 8.680174 21 6 0 -0.114487 6.364912 10.059888 22 6 0 0.815809 5.791391 10.910031 23 6 0 2.015229 5.285474 10.389871 24 6 0 2.268826 5.362960 9.014393 25 6 0 1.328935 5.935818 8.172664 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180764 9.295838 1.972494 28 6 0 1.292582 9.728441 0.660359 29 6 0 0.325409 10.512470 0.051782 30 6 0 -0.793242 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848194 6.108828 33 1 0 0.841449 12.588983 3.495914 34 1 0 0.910509 7.991739 5.326742 35 1 0 -2.211840 8.971964 4.139198 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028052 6.773258 10.479550 38 1 0 0.624551 5.739791 11.976432 39 1 0 3.197541 4.971943 8.612792 40 1 0 1.520117 5.990023 7.106797 41 1 0 1.956573 8.684916 2.416840 42 1 0 0.447546 10.832050 -0.976960 43 1 0 -1.582531 11.482809 0.372539 44 1 0 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6.328851 9.522845 4.978926 5.913621 18 C 2.540977 6.344314 8.776017 4.075629 5.330352 19 C 8.184338 11.569831 12.251700 7.980690 9.156943 20 C 3.980199 7.628678 9.475724 4.753259 6.040098 21 C 4.696306 8.719657 10.832615 6.077263 7.038146 22 C 6.070202 9.945200 11.629847 6.963839 7.947098 23 C 6.760150 10.211670 11.211532 6.766889 7.989238 24 C 6.292577 9.302956 9.906614 5.608474 7.124721 25 C 4.977728 7.983194 8.967955 4.470121 6.101107 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645979 3.656092 28 C 7.587220 4.076508 1.342097 4.031137 4.674185 29 C 7.832237 3.615248 2.350053 4.943557 5.149048 30 C 6.917965 2.342494 3.607040 4.794258 4.712978 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984182 6.927349 6.825352 4.780879 3.122297 33 H 6.780890 3.426225 5.023107 4.279749 2.135418 34 H 4.107566 4.777164 5.736216 0.976541 3.221729 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238958 10.602546 6.042805 6.837496 37 H 4.420316 8.730402 11.362283 6.580479 7.292265 38 H 6.767611 10.808266 12.679081 7.986239 8.798283 39 H 7.118224 9.743056 9.745486 5.795155 7.449764 40 H 4.921010 7.362137 7.956819 3.617927 5.598873 41 H 6.556372 4.511176 2.589501 2.246681 3.767644 42 H 8.865997 4.503258 2.593943 5.987686 6.118061 43 H 7.358193 2.554326 4.507151 5.763673 5.444109 44 H 4.150894 2.309994 6.141865 3.358601 2.072825 45 H 3.490246 3.837731 6.765885 2.723381 2.041690 46 H 4.206332 4.649649 5.473411 2.616821 5.170676 47 H 3.463860 4.388756 6.571198 3.937273 5.953894 48 H 4.608617 3.471175 4.877804 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165241 11.245986 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932377 0.000000 11 C 2.201813 1.320710 5.656391 11.324932 2.084822 12 C 2.429451 3.599286 3.369591 10.038924 3.468086 13 C 3.296253 4.405665 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720847 15 C 5.732352 6.921328 3.169735 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012182 8.027281 2.305312 7.756420 7.328324 18 C 5.224955 7.352868 1.377458 6.859068 6.529216 19 C 8.230968 10.370657 6.482978 1.162281 9.083438 20 C 5.612496 7.850210 2.461056 5.390269 6.832285 21 C 6.527336 8.781635 3.730565 4.829838 7.703891 22 C 7.251735 9.502152 4.874922 3.508114 8.319207 23 C 7.175275 9.381411 5.086049 2.591316 8.147593 24 C 6.350459 8.512126 4.248104 3.509707 7.323554 25 C 5.516683 7.707568 2.867414 4.831875 6.624742 26 C 4.029918 4.367325 4.424534 11.343391 4.657605 27 C 4.405124 4.470041 5.182395 11.512823 4.780406 28 C 5.492108 5.049197 6.531706 12.827143 5.631184 29 C 6.183715 5.512580 7.205238 13.915925 6.307461 30 C 5.923192 5.425267 6.685441 13.785938 6.214378 31 C 4.914952 4.873030 5.359981 12.565630 5.439401 32 H 2.099875 2.149909 6.339071 9.630571 1.081780 33 H 3.230546 2.148194 6.152332 12.270761 3.145011 34 H 3.233824 5.008833 1.918665 8.161370 4.367765 35 H 5.082274 6.128907 3.320838 10.942391 6.139609 36 H 6.880998 8.917281 3.349076 7.712243 8.181611 37 H 6.897204 9.108630 4.071670 5.633648 8.099654 38 H 8.084191 10.316618 5.833857 3.489412 9.120622 39 H 6.609836 8.654908 4.888184 3.492787 7.460673 40 H 5.103454 7.185797 2.519621 5.646647 6.187455 41 H 4.193216 4.530804 4.925961 10.705744 4.579145 42 H 7.131765 6.238983 8.278720 14.917996 7.133583 43 H 6.719503 6.099589 7.445999 14.697897 6.984771 44 H 3.257111 3.959037 4.083498 10.970535 4.115810 45 H 2.513529 4.184655 2.758889 9.213849 3.743953 46 H 5.629802 6.947294 2.986556 9.629684 6.653499 47 H 6.630698 7.912297 3.468104 10.536601 7.734314 48 H 6.079520 6.931704 4.176627 11.319182 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542523 1.564051 0.000000 15 C 5.880314 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204865 4.782274 4.812770 3.912265 4.670022 18 C 6.663252 4.379518 4.266004 3.667916 4.343602 19 C 10.363281 8.961951 8.923803 8.915196 9.256444 20 C 7.376894 5.359683 5.278817 4.930376 5.474305 21 C 8.370745 6.405246 6.525347 6.142857 6.763744 22 C 9.248905 7.484396 7.591490 7.340469 7.878833 23 C 9.245326 7.672718 7.624177 7.538423 7.927538 24 C 8.354839 6.826150 6.591795 6.594008 6.867159 25 C 7.378040 5.627183 5.336120 5.232288 5.557651 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581060 2.532266 3.619929 3.662257 28 C 4.377258 4.721316 3.806760 4.767247 4.655937 29 C 4.688088 5.080355 4.350369 5.121802 5.095513 30 C 4.360860 4.392169 3.848246 4.420254 4.636860 31 C 3.670338 3.108357 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212143 6.624356 7.623711 33 H 1.081186 2.857923 3.577784 4.862016 5.900518 34 H 4.372479 2.655411 1.921994 2.478137 3.071393 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124352 5.740320 5.872069 4.948581 5.669577 37 H 8.617754 6.560526 6.818327 6.309487 7.041292 38 H 10.089378 8.347554 8.554467 8.272140 8.857637 39 H 8.600575 7.281819 6.932474 7.069980 7.209782 40 H 6.823137 5.136225 4.616766 4.606907 4.785990 41 H 3.998271 3.821015 2.723477 3.860207 3.814027 42 H 5.520428 6.128240 5.434207 6.172837 6.060029 43 H 5.011321 5.073066 4.697479 5.095204 5.350196 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751542 10.288328 6.759539 27 C 4.869350 7.232396 6.549340 10.522926 7.366384 28 C 6.123720 8.524807 7.901938 11.858109 8.746122 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850623 6.606919 11.485195 7.761883 32 H 6.755057 7.924994 7.037806 8.875319 7.129677 33 H 5.723046 7.621168 7.213010 11.279477 8.074448 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728262 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270823 9.758844 6.901166 42 H 7.638100 10.050519 9.624705 13.925191 10.613752 43 H 6.513480 8.772834 8.661211 13.620065 9.866844 44 H 3.380946 5.136993 5.004855 9.877484 6.125031 45 H 2.551098 3.918058 3.530351 8.123080 4.475495 46 H 2.764023 4.794090 4.184387 8.566095 5.079599 47 H 2.689796 4.480945 4.392633 9.427241 5.577713 48 H 3.434259 5.704081 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074311 9.028010 7.919008 6.708070 27 C 8.699078 9.606972 9.361175 8.138781 7.053638 28 C 10.081881 10.990153 10.720335 9.476306 8.415465 29 C 10.842414 11.850344 11.706967 10.517734 9.375582 30 C 10.324196 11.431949 11.451329 10.356726 9.125751 31 C 8.970245 10.101699 10.182174 9.139721 7.877102 32 H 7.909169 8.356781 8.081535 7.312726 6.805653 33 H 9.096077 10.058679 10.111659 9.203609 8.147038 34 H 5.108802 6.001967 5.846328 4.728031 3.535698 35 H 6.800749 8.070122 8.398168 7.541140 6.166370 36 H 2.928611 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251539 9.044784 8.667691 7.393281 6.409445 42 H 11.919867 12.916827 12.744685 11.534954 10.414680 43 H 11.054083 12.214050 12.316565 11.267970 10.004384 44 H 7.091780 8.249186 8.559227 7.780408 6.544203 45 H 5.418984 6.519027 6.815092 6.093755 4.902940 46 H 6.434926 7.421300 7.300131 6.144280 4.914797 47 H 6.773285 7.928650 8.083769 7.120474 5.809603 48 H 7.826722 8.928720 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615757 6.440150 7.206162 7.217677 33 H 3.136265 3.644276 4.052973 4.054658 3.593205 34 H 3.193805 3.608974 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051511 4.098464 36 H 7.294992 8.308513 9.595731 10.023719 9.207848 37 H 8.336912 9.143976 10.513561 11.160283 10.517659 38 H 10.053603 10.631727 12.017034 12.847771 12.383288 39 H 8.141668 8.176614 9.460145 10.594219 10.575109 40 H 5.886775 6.115934 7.455475 8.464815 8.307001 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922815 4.978563 4.044923 45 H 3.459632 4.486917 5.711447 6.133839 5.429304 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637171 5.958862 5.405155 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097823 4.160907 0.000000 34 H 4.431994 4.999034 4.948873 0.000000 35 H 2.827372 7.117697 4.776946 3.481402 0.000000 36 H 7.848138 8.728328 8.546226 5.224234 5.204019 37 H 9.140585 8.371188 9.278409 5.638630 6.814377 38 H 11.037124 9.115532 10.903103 7.026479 8.939479 39 H 9.435242 7.361157 9.473801 5.014759 8.079270 40 H 7.117520 6.436849 7.552836 2.747196 5.623710 41 H 3.368710 5.271360 4.201147 3.168955 4.519356 42 H 3.389585 7.988528 4.821678 6.929529 6.058657 43 H 2.135534 8.008342 4.105456 6.553392 4.570349 44 H 2.801732 5.152644 2.686788 3.638924 2.562764 45 H 4.102389 4.592398 3.791106 2.551827 3.022910 46 H 4.247163 7.396652 6.232322 2.647494 3.061983 47 H 4.426494 8.581573 6.823094 3.881607 2.514063 48 H 3.065146 7.872433 5.721161 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306544 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206865 8.807368 10.091276 7.329120 5.426660 42 H 11.086756 12.243481 13.919512 11.570077 9.483816 43 H 9.718839 11.164184 13.134070 11.538728 9.227532 44 H 6.028014 7.105957 9.058823 8.293853 6.098462 45 H 4.823547 5.523805 7.339844 6.663864 4.587468 46 H 5.805568 6.870563 8.446505 6.371691 4.036157 47 H 5.371645 6.958654 8.857614 7.540015 5.153681 48 H 6.700746 8.106605 9.918250 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978335 4.523606 0.000000 45 H 4.562915 7.192733 6.079796 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762475 4.400701 47 H 4.892258 6.873381 5.985401 4.909550 4.820879 48 H 3.550007 5.132241 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897485375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000024 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3078 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000235 -0.000000051 2 9 0.000000022 0.000000623 0.000000267 3 9 0.000000181 0.000001003 0.000000304 4 8 0.000000068 0.000000271 -0.000000398 5 7 -0.000000108 -0.000000113 0.000000497 6 7 0.000000030 -0.000000041 0.000000716 7 7 0.000000048 0.000000084 0.000000873 8 7 0.000000072 -0.000000174 -0.000000328 9 7 -0.000000416 -0.000001255 -0.000000656 10 6 0.000000144 -0.000000144 0.000000509 11 6 0.000000250 0.000000311 0.000000854 12 6 0.000000308 0.000000113 0.000000264 13 6 0.000000135 0.000000388 0.000000238 14 6 0.000000074 0.000000056 -0.000000167 15 6 -0.000000004 0.000000412 -0.000000268 16 6 -0.000000193 -0.000000055 -0.000000235 17 6 -0.000000146 -0.000000308 -0.000000483 18 6 -0.000000300 -0.000000459 -0.000000083 19 6 -0.000000339 -0.000001177 -0.000000614 20 6 -0.000000208 -0.000000554 -0.000000444 21 6 -0.000000263 -0.000000824 -0.000000484 22 6 -0.000000259 -0.000001025 -0.000000526 23 6 -0.000000349 -0.000000922 -0.000000426 24 6 -0.000000312 -0.000000670 -0.000000562 25 6 -0.000000158 -0.000000552 -0.000000403 26 6 0.000000306 0.000000428 0.000000270 27 6 0.000000219 0.000000571 0.000000177 28 6 0.000000203 0.000000916 0.000000113 29 6 0.000000349 0.000000973 0.000000460 30 6 0.000000304 0.000000862 0.000000386 31 6 0.000000139 0.000000728 0.000000046 32 1 0.000000038 -0.000000217 0.000000772 33 1 0.000000176 0.000000369 0.000000788 34 1 -0.000000037 -0.000000122 0.000000183 35 1 0.000000079 0.000000324 0.000000003 36 1 -0.000000144 -0.000000578 -0.000000442 37 1 -0.000000258 -0.000000874 -0.000000374 38 1 -0.000000353 -0.000001198 -0.000000503 39 1 -0.000000215 -0.000000669 -0.000000516 40 1 -0.000000127 -0.000000350 -0.000000442 41 1 0.000000157 0.000000501 0.000000173 42 1 0.000000351 0.000001169 0.000000478 43 1 0.000000301 0.000000978 0.000000469 44 1 0.000000112 0.000000127 0.000000433 45 1 -0.000000038 -0.000000072 0.000000330 46 1 0.000000075 0.000000372 -0.000000404 47 1 0.000000040 0.000000389 -0.000000501 48 1 0.000000117 0.000000623 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000069 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= -5.46D-12 DEPred=-1.11D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.13921342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 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0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.148726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974931 6.691587 2 9 0 -2.003627 10.810989 2.800685 3 9 0 2.378692 9.373289 -0.043533 4 8 0 1.081965 8.428586 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112955 10.926786 5.956971 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487939 7.381311 6.489931 9 7 0 3.762721 4.214045 11.975183 10 6 0 3.041599 11.794648 5.598155 11 6 0 1.484715 12.195789 4.270873 12 6 0 -0.111032 10.433429 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339802 4.376191 15 6 0 -1.360908 7.115040 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863627 7.033493 7.768709 19 6 0 2.979420 4.694996 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364940 10.059889 22 6 0 0.815824 5.791421 10.910031 23 6 0 2.015231 5.285476 10.389866 24 6 0 2.268813 5.362935 9.014384 25 6 0 1.328921 5.935791 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972502 28 6 0 1.292594 9.728448 0.660368 29 6 0 0.325422 10.512475 0.051788 30 6 0 -0.793234 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993763 11.848187 6.108808 33 1 0 0.841420 12.589002 3.495940 34 1 0 0.910505 7.991733 5.326743 35 1 0 -2.211842 8.971958 4.139195 36 1 0 -2.733397 7.070414 8.955204 37 1 0 -1.028027 6.773308 10.479554 38 1 0 0.624578 5.739843 11.976436 39 1 0 3.197517 4.971896 8.612779 40 1 0 1.520091 5.989975 7.106785 41 1 0 1.956578 8.684922 2.416852 42 1 0 0.447564 10.832058 -0.976953 43 1 0 -1.582523 11.482808 0.372536 44 1 0 -0.939804 11.085917 4.832634 45 1 0 -0.256298 10.108683 6.144616 46 1 0 -0.477085 6.499360 3.636589 47 1 0 -2.252744 6.509393 3.634593 48 1 0 -1.361430 7.422665 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790530 0.000000 5 N 5.437630 3.888983 5.596776 2.839472 0.000000 6 N 5.918187 5.188622 6.204032 3.084470 1.348401 7 N 7.623482 5.338844 5.635638 4.481771 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368708 9 N 9.343694 12.686286 13.152295 9.015054 10.156660 10 C 7.200608 5.852157 6.175036 4.054931 2.080287 11 C 6.592676 4.030838 5.232570 3.793919 1.345090 12 C 4.083423 3.011659 5.823213 2.419772 1.444008 13 C 4.031019 2.882934 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875036 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222688 7.158880 2.932896 4.257998 17 C 1.713459 6.328854 9.522844 4.978924 5.913614 18 C 2.540977 6.344316 8.776013 4.075626 5.330348 19 C 8.184337 11.569830 12.251683 7.980682 9.156934 20 C 3.980199 7.628679 9.475715 4.753254 6.040091 21 C 4.696307 8.719651 10.832598 6.077249 7.038119 22 C 6.070202 9.945194 11.629828 6.963825 7.947073 23 C 6.760149 10.211669 11.211518 6.766882 7.989230 24 C 6.292575 9.302962 9.906608 5.608475 7.124732 25 C 4.977726 7.983201 8.967952 4.470125 6.101121 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645975 3.656087 28 C 7.587224 4.076509 1.342097 4.031133 4.674179 29 C 7.832241 3.615248 2.350053 4.943553 5.149043 30 C 6.917970 2.342494 3.607040 4.794256 4.712976 31 C 5.597735 1.353304 4.065544 3.683143 3.682951 32 H 7.984186 6.927348 6.825311 4.780873 3.122297 33 H 6.780878 3.426223 5.023134 4.279768 2.135418 34 H 4.107566 4.777169 5.736212 0.976542 3.221733 35 H 2.841473 2.284075 6.223286 3.354712 4.114179 36 H 2.448495 7.238962 10.602544 6.042802 6.837488 37 H 4.420317 8.730389 11.362262 6.580459 7.292223 38 H 6.767612 10.808256 12.679057 7.986222 8.798247 39 H 7.118222 9.743067 9.745485 5.795163 7.449789 40 H 4.921007 7.362151 7.956825 3.617945 5.598910 41 H 6.556372 4.511176 2.589502 2.246674 3.767637 42 H 8.866003 4.503258 2.593942 5.987683 6.118055 43 H 7.358199 2.554325 4.507150 5.763672 5.444108 44 H 4.150886 2.310005 6.141866 3.358601 2.072824 45 H 3.490242 3.837742 6.765882 2.723383 2.041690 46 H 4.206339 4.649647 5.473411 2.616815 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165233 11.245984 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932373 0.000000 11 C 2.201813 1.320710 5.656393 11.324926 2.084822 12 C 2.429452 3.599285 3.369588 10.038913 3.468086 13 C 3.296248 4.405666 2.967810 10.007291 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012182 8.027275 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377458 6.859067 6.529218 19 C 8.230961 10.370655 6.482976 1.162281 9.083435 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527313 8.781610 3.730562 4.829838 7.703868 22 C 7.251712 9.502129 4.874919 3.508114 8.319185 23 C 7.175269 9.381410 5.086048 2.591316 8.147592 24 C 6.350473 8.512149 4.248104 3.509706 7.323575 25 C 5.516702 7.707592 2.867415 4.831874 6.624766 26 C 4.029907 4.367321 4.424532 11.343382 4.657592 27 C 4.405103 4.470035 5.182392 11.512809 4.780385 28 C 5.492085 5.049186 6.531703 12.827128 5.631158 29 C 6.183697 5.512567 7.205236 13.915912 6.307438 30 C 5.923182 5.425257 6.685440 13.785929 6.214363 31 C 4.914946 4.873025 5.359981 12.565623 5.439392 32 H 2.099875 2.149909 6.339076 9.630569 1.081780 33 H 3.230547 2.148194 6.152334 12.270756 3.145010 34 H 3.233822 5.008842 1.918663 8.161361 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880998 8.917273 3.349076 7.712242 8.181610 37 H 6.897166 9.108586 4.071665 5.633649 8.099615 38 H 8.084157 10.316580 5.833854 3.489413 9.120587 39 H 6.609864 8.654949 4.888185 3.492786 7.460711 40 H 5.103495 7.185845 2.519625 5.646646 6.187502 41 H 4.193190 4.530800 4.925956 10.705727 4.579122 42 H 7.131746 6.238968 8.278718 14.917982 7.133558 43 H 6.719496 6.099578 7.446000 14.697890 6.984758 44 H 3.257114 3.959034 4.083493 10.970523 4.115810 45 H 2.513536 4.184656 2.758888 9.213837 3.743958 46 H 5.629793 6.947294 2.986555 9.629681 6.653492 47 H 6.630696 7.912298 3.468102 10.536598 7.734312 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363276 8.961940 8.923795 8.915193 9.256441 20 C 7.376889 5.359673 5.278811 4.930374 5.474305 21 C 8.370718 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245321 7.672707 7.624170 7.538420 7.927536 24 C 8.354856 6.826153 6.591796 6.594006 6.867152 25 C 7.378059 5.627190 5.336123 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581057 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095516 30 C 4.360860 4.392172 3.848247 4.420257 4.636861 31 C 3.670340 3.108362 2.562048 3.123348 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617708 6.560489 6.818306 6.309481 7.041299 38 H 10.089340 8.347523 8.554449 8.272135 8.857642 39 H 8.600609 7.281832 6.932481 7.069981 7.209773 40 H 6.823180 5.136248 4.616781 4.606909 4.785979 41 H 3.998279 3.821010 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172840 6.060032 43 H 5.011319 5.073071 4.697481 5.095207 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301220 1.091477 2.176544 2.730501 4.173623 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288319 6.759533 27 C 4.869351 7.232394 6.549336 10.522913 7.366377 28 C 6.123721 8.524806 7.901935 11.858095 8.746114 29 C 6.573579 8.983549 8.547984 12.907233 9.543140 30 C 5.868357 8.212475 7.959489 12.726229 9.090405 31 C 4.526733 6.850623 6.606919 11.485189 7.761881 32 H 6.755062 7.924997 7.037811 8.875319 7.129680 33 H 5.723046 7.621154 7.213003 11.279471 8.074441 34 H 2.433736 4.182066 3.166854 7.099147 3.777693 35 H 2.118686 4.260686 4.329978 9.798063 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270817 9.758828 6.901156 42 H 7.638102 10.050520 9.624704 13.925178 10.613746 43 H 6.513483 8.772837 8.661212 13.620059 9.866842 44 H 3.380942 5.136982 5.004845 9.877472 6.125020 45 H 2.551099 3.918048 3.530343 8.123068 4.475485 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028003 7.919008 6.708073 27 C 8.699062 9.606955 9.361163 8.138778 7.053637 28 C 10.081866 10.990136 10.720323 9.476302 8.415464 29 C 10.842401 11.850329 11.706957 10.517731 9.375582 30 C 10.324185 11.431938 11.451322 10.356726 9.125753 31 C 8.970234 10.101688 10.182169 9.139723 7.877107 32 H 7.909149 8.356761 8.081536 7.312751 6.805680 33 H 9.096048 10.058653 10.111653 9.203625 8.147057 34 H 5.108788 6.001954 5.846320 4.728031 3.535702 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044764 8.667677 7.393276 6.409442 42 H 11.919854 12.916812 12.744674 11.534950 10.414680 43 H 11.054074 12.214040 12.316560 11.267971 10.004387 44 H 7.091755 8.249162 8.559216 7.780410 6.544207 45 H 5.418957 6.519002 6.815081 6.093758 4.902948 46 H 6.434931 7.421304 7.300130 6.144273 4.914790 47 H 6.773294 7.928657 8.083768 7.120463 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615730 6.440116 7.206132 7.217658 33 H 3.136281 3.644300 4.052998 4.054677 3.593217 34 H 3.193805 3.608972 4.993718 5.875510 5.632330 35 H 2.760741 4.038475 4.995557 5.051515 4.098468 36 H 7.294990 8.308511 9.595730 10.023721 9.207850 37 H 8.336892 9.143954 10.513541 11.160264 10.517642 38 H 10.053585 10.631706 12.017013 12.847752 12.383272 39 H 8.141674 8.176617 9.460146 10.594221 10.575114 40 H 5.886787 6.115943 7.455483 8.464823 8.307011 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321229 3.652120 4.734624 5.440580 5.223456 47 H 4.004872 4.723967 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948888 0.000000 35 H 2.827375 7.117696 4.776944 3.481403 0.000000 36 H 7.848139 8.728331 8.546209 5.224231 5.204020 37 H 9.140568 8.371152 9.278361 5.638611 6.814370 38 H 11.037109 9.115499 10.903064 7.026463 8.939474 39 H 9.435249 7.361199 9.473834 5.014765 8.079271 40 H 7.117532 6.436898 7.552877 2.747213 5.623713 41 H 3.368710 5.271328 4.201172 3.168950 4.519357 42 H 3.389584 7.988495 4.821696 6.929527 6.058662 43 H 2.135534 8.008326 4.105462 6.553393 4.570353 44 H 2.801739 5.152646 2.686778 3.638924 2.562764 45 H 4.102395 4.592404 3.791101 2.551828 3.022914 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823102 3.881605 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807343 10.091251 7.329121 5.426669 42 H 11.086758 12.243462 13.919492 11.570078 9.483823 43 H 9.718843 11.164169 13.134056 11.538733 9.227543 44 H 6.028002 7.105918 9.058791 8.293864 6.098481 45 H 4.823536 5.523765 7.339812 6.663877 4.587493 46 H 5.805576 6.870571 8.446512 6.371680 4.036142 47 H 5.371655 6.958669 8.857626 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081827 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978339 4.523615 0.000000 45 H 4.562909 7.192735 6.079802 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873387 5.985405 4.909551 4.820882 48 H 3.550013 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901123060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000000084 -0.000000404 2 9 0.000000289 0.000000486 0.000000393 3 9 0.000000336 0.000000934 0.000000213 4 8 0.000000005 0.000000031 0.000000444 5 7 0.000000207 0.000000217 0.000000547 6 7 0.000000079 -0.000000254 0.000000374 7 7 0.000000178 0.000000097 0.000000844 8 7 -0.000000175 -0.000000174 -0.000000166 9 7 -0.000000338 -0.000001341 -0.000000589 10 6 0.000000008 -0.000000014 0.000000916 11 6 0.000000086 0.000000105 0.000000594 12 6 -0.000000147 0.000000022 0.000000393 13 6 0.000000032 0.000000103 0.000000011 14 6 0.000000028 0.000000425 -0.000000056 15 6 0.000000106 0.000000419 -0.000000405 16 6 0.000000118 0.000000035 -0.000000205 17 6 -0.000000139 -0.000000511 -0.000000240 18 6 -0.000000065 -0.000000347 -0.000000499 19 6 -0.000000561 -0.000000980 -0.000000746 20 6 -0.000000188 -0.000000613 -0.000000357 21 6 -0.000000237 -0.000000869 -0.000000319 22 6 -0.000000238 -0.000001071 -0.000000476 23 6 -0.000000209 -0.000001007 -0.000000547 24 6 -0.000000173 -0.000000744 -0.000000311 25 6 -0.000000164 -0.000000522 -0.000000449 26 6 -0.000000017 0.000000595 0.000000143 27 6 0.000000167 0.000000663 0.000000155 28 6 0.000000268 0.000000836 0.000000369 29 6 0.000000235 0.000001011 0.000000301 30 6 0.000000258 0.000000906 0.000000361 31 6 0.000000276 0.000000584 0.000000485 32 1 0.000000058 -0.000000202 0.000000789 33 1 0.000000199 0.000000329 0.000000764 34 1 0.000000023 0.000000163 -0.000000352 35 1 0.000000060 0.000000298 -0.000000070 36 1 -0.000000221 -0.000000563 -0.000000386 37 1 -0.000000290 -0.000000912 -0.000000400 38 1 -0.000000379 -0.000001221 -0.000000533 39 1 -0.000000261 -0.000000615 -0.000000538 40 1 -0.000000146 -0.000000305 -0.000000401 41 1 0.000000126 0.000000541 0.000000042 42 1 0.000000338 0.000001198 0.000000399 43 1 0.000000301 0.000000991 0.000000459 44 1 0.000000070 0.000000169 0.000000385 45 1 0.000000035 -0.000000144 0.000000222 46 1 0.000000001 0.000000340 -0.000000412 47 1 0.000000024 0.000000409 -0.000000474 48 1 0.000000105 0.000000586 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001341 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000071 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= -7.73D-12 DEPred=-1.15D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.14429610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 0.00000 0.00000 -0.00000 -0.00000 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 0.00000 0.00000 -0.00000 -0.00000 3.04758 D34 -1.11839 0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99498 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05005 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03367 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00001 0.00001 -0.01420 D49 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D50 2.06729 0.00000 0.00000 0.00001 0.00001 2.06729 D51 -1.05777 0.00000 0.00000 0.00000 0.00000 -1.05776 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10117 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96334 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 0.00000 0.00000 0.98910 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36196 D64 -0.80657 0.00000 0.00000 0.00000 0.00000 -0.80657 D65 -1.77276 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34190 -0.00000 0.00000 0.00000 0.00000 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87531 0.00000 0.00000 0.00003 0.00003 2.87533 D74 -0.26788 0.00000 0.00000 0.00003 0.00003 -0.26785 D75 -0.28251 0.00000 0.00000 0.00003 0.00003 -0.28248 D76 2.85749 0.00000 0.00000 0.00003 0.00003 2.85752 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 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-0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.523218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974934 6.691587 2 9 0 -2.003623 10.810996 2.800692 3 9 0 2.378673 9.373274 -0.043549 4 8 0 1.081968 8.428592 4.470359 5 7 0 1.113431 11.198615 5.093697 6 7 0 2.112952 10.926796 5.956980 7 7 0 2.706345 12.604617 4.562058 8 7 0 -0.487935 7.381319 6.489936 9 7 0 3.762716 4.214039 11.975189 10 6 0 3.041602 11.794652 5.598165 11 6 0 1.484736 12.195777 4.270856 12 6 0 -0.111027 10.433436 5.112738 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351453 8.339809 4.376194 15 6 0 -1.360910 7.115045 3.454440 16 6 0 -1.473500 7.892421 5.806013 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694992 11.263835 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114490 6.364905 10.059888 22 6 0 0.815806 5.791384 10.910030 23 6 0 2.015229 5.285473 10.389871 24 6 0 2.268829 5.362967 9.014395 25 6 0 1.328938 5.935824 8.172665 26 6 0 0.064169 9.648492 2.730732 27 6 0 1.180763 9.295837 1.972493 28 6 0 1.292581 9.728439 0.660358 29 6 0 0.325408 10.512468 0.051781 30 6 0 -0.793242 10.871529 0.796049 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993760 11.848196 6.108829 33 1 0 0.841453 12.588980 3.495910 34 1 0 0.910508 7.991740 5.326743 35 1 0 -2.211839 8.971966 4.139199 36 1 0 -2.733399 7.070412 8.955202 37 1 0 -1.028058 6.773245 10.479550 38 1 0 0.624546 5.739778 11.976431 39 1 0 3.197546 4.971954 8.612793 40 1 0 1.520122 5.990035 7.106799 41 1 0 1.956572 8.684915 2.416839 42 1 0 0.447544 10.832047 -0.976961 43 1 0 -1.582532 11.482809 0.372539 44 1 0 -0.939798 11.085926 4.832627 45 1 0 -0.256294 10.108693 6.144610 46 1 0 -0.477090 6.499361 3.636595 47 1 0 -2.252749 6.509402 3.634601 48 1 0 -1.361433 7.422667 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790535 0.000000 5 N 5.437635 3.888978 5.596785 2.839467 0.000000 6 N 5.918185 5.188618 6.204062 3.084477 1.348401 7 N 7.623488 5.338847 5.635650 4.481762 2.190172 8 N 2.553851 5.260277 7.407546 2.764067 4.368707 9 N 9.343695 12.686288 13.152313 9.015062 10.156670 10 C 7.200607 5.852157 6.175069 4.054932 2.080287 11 C 6.592685 4.030838 5.232565 3.793905 1.345090 12 C 4.083429 3.011649 5.823216 2.419771 1.444009 13 C 4.031020 2.882930 4.878201 1.401640 2.494345 14 C 2.844876 3.002382 5.875033 2.436860 3.842296 15 C 3.713121 3.807955 5.596429 2.953837 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522845 4.978927 5.913623 18 C 2.540977 6.344314 8.776017 4.075629 5.330354 19 C 8.184338 11.569831 12.251700 7.980689 9.156944 20 C 3.980199 7.628679 9.475724 4.753259 6.040099 21 C 4.696307 8.719660 10.832617 6.077265 7.038153 22 C 6.070202 9.945202 11.629849 6.963841 7.947104 23 C 6.760150 10.211670 11.211532 6.766890 7.989239 24 C 6.292577 9.302955 9.906612 5.608472 7.124718 25 C 4.977728 7.983192 8.967953 4.470118 6.101103 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645979 3.656093 28 C 7.587220 4.076508 1.342097 4.031137 4.674186 29 C 7.832237 3.615248 2.350053 4.943557 5.149048 30 C 6.917966 2.342494 3.607040 4.794258 4.712978 31 C 5.597732 1.353304 4.065543 3.683143 3.682951 32 H 7.984182 6.927349 6.825356 4.780879 3.122297 33 H 6.780892 3.426225 5.023104 4.279746 2.135418 34 H 4.107566 4.777164 5.736216 0.976541 3.221729 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238959 10.602545 6.042805 6.837498 37 H 4.420316 8.730407 11.362287 6.580483 7.292275 38 H 6.767611 10.808270 12.679084 7.986243 8.798291 39 H 7.118225 9.743053 9.745482 5.795151 7.449757 40 H 4.921010 7.362133 7.956814 3.617922 5.598865 41 H 6.556372 4.511176 2.589501 2.246681 3.767645 42 H 8.865997 4.503258 2.593943 5.987687 6.118061 43 H 7.358194 2.554326 4.507151 5.763673 5.444109 44 H 4.150896 2.309994 6.141866 3.358601 2.072825 45 H 3.490247 3.837731 6.765886 2.723381 2.041690 46 H 4.206331 4.649649 5.473410 2.616822 5.170676 47 H 3.463858 4.388756 6.571197 3.937274 5.953894 48 H 4.608617 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165243 11.245987 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932378 0.000000 11 C 2.201813 1.320710 5.656390 11.324932 2.084822 12 C 2.429451 3.599286 3.369592 10.038925 3.468086 13 C 3.296254 4.405665 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720847 15 C 5.732353 6.921328 3.169735 10.357150 6.773212 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012183 8.027283 2.305312 7.756420 7.328326 18 C 5.224956 7.352870 1.377458 6.859068 6.529217 19 C 8.230970 10.370658 6.482978 1.162281 9.083439 20 C 5.612498 7.850211 2.461056 5.390269 6.832286 21 C 6.527343 8.781642 3.730566 4.829838 7.703898 22 C 7.251742 9.502159 4.874922 3.508114 8.319213 23 C 7.175277 9.381413 5.086049 2.591316 8.147595 24 C 6.350455 8.512121 4.248104 3.509707 7.323550 25 C 5.516679 7.707563 2.867414 4.831874 6.624737 26 C 4.029920 4.367324 4.424534 11.343391 4.657606 27 C 4.405127 4.470041 5.182395 11.512823 4.780408 28 C 5.492110 5.049197 6.531706 12.827143 5.631186 29 C 6.183717 5.512581 7.205238 13.915925 6.307463 30 C 5.923194 5.425267 6.685441 13.785938 6.214379 31 C 4.914953 4.873030 5.359981 12.565630 5.439402 32 H 2.099875 2.149909 6.339071 9.630572 1.081780 33 H 3.230546 2.148194 6.152332 12.270762 3.145011 34 H 3.233825 5.008832 1.918665 8.161370 4.367765 35 H 5.082274 6.128907 3.320838 10.942391 6.139609 36 H 6.880999 8.917283 3.349076 7.712244 8.181613 37 H 6.897214 9.108642 4.071671 5.633648 8.099665 38 H 8.084200 10.316628 5.833858 3.489412 9.120632 39 H 6.609829 8.654898 4.888183 3.492787 7.460664 40 H 5.103444 7.185786 2.519620 5.646646 6.187444 41 H 4.193219 4.530804 4.925961 10.705744 4.579148 42 H 7.131767 6.238984 8.278720 14.917996 7.133585 43 H 6.719504 6.099589 7.445999 14.697897 6.984772 44 H 3.257111 3.959038 4.083499 10.970536 4.115810 45 H 2.513529 4.184655 2.758890 9.213850 3.743953 46 H 5.629803 6.947293 2.986557 9.629684 6.653500 47 H 6.630699 7.912296 3.468104 10.536600 7.734314 48 H 6.079521 6.931704 4.176628 11.319182 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880313 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519398 1.503142 2.479291 17 C 7.204867 4.782276 4.812770 3.912264 4.670021 18 C 6.663253 4.379520 4.266004 3.667916 4.343602 19 C 10.363282 8.961952 8.923804 8.915196 9.256444 20 C 7.376895 5.359684 5.278818 4.930376 5.474305 21 C 8.370752 6.405251 6.525350 6.142858 6.763743 22 C 9.248911 7.484401 7.591493 7.340469 7.878832 23 C 9.245327 7.672719 7.624178 7.538423 7.927537 24 C 8.354835 6.826148 6.591793 6.594007 6.867159 25 C 7.378035 5.627181 5.336118 5.232287 5.557652 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532266 3.619929 3.662257 28 C 4.377257 4.721316 3.806760 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121802 5.095512 30 C 4.360860 4.392168 3.848246 4.420254 4.636859 31 C 3.670338 3.108357 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372478 2.655412 1.921993 2.478137 3.071393 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124354 5.740322 5.872070 4.948581 5.669576 37 H 8.617765 6.560534 6.818332 6.309489 7.041291 38 H 10.089387 8.347560 8.554471 8.272141 8.857636 39 H 8.600567 7.281815 6.932471 7.069979 7.209783 40 H 6.823127 5.136218 4.616762 4.606906 4.785992 41 H 3.998270 3.821016 2.723477 3.860207 3.814026 42 H 5.520427 6.128241 5.434207 6.172837 6.060028 43 H 5.011321 5.073066 4.697479 5.095204 5.350196 44 H 2.725018 1.091360 2.188058 2.814063 4.224290 45 H 3.301222 1.091477 2.176543 2.730498 4.173622 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026442 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751543 10.288328 6.759539 27 C 4.869350 7.232396 6.549340 10.522926 7.366385 28 C 6.123719 8.524807 7.901938 11.858109 8.746122 29 C 6.573577 8.983548 8.547986 12.907244 9.543146 30 C 5.868354 8.212474 7.959490 12.726237 9.090409 31 C 4.526731 6.850623 6.606920 11.485195 7.761884 32 H 6.755057 7.924995 7.037807 8.875320 7.129678 33 H 5.723046 7.621171 7.213011 11.279477 8.074449 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118686 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270824 9.758844 6.901166 42 H 7.638100 10.050519 9.624705 13.925191 10.613752 43 H 6.513480 8.772835 8.661212 13.620065 9.866844 44 H 3.380946 5.136995 5.004857 9.877486 6.125033 45 H 2.551098 3.918060 3.530353 8.123081 4.475497 46 H 2.764023 4.794089 4.184387 8.566095 5.079598 47 H 2.689796 4.480944 4.392632 9.427241 5.577712 48 H 3.434259 5.704080 5.399929 10.234577 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033081 9.074313 9.028011 7.919007 6.708068 27 C 8.699080 9.606974 9.361175 8.138779 7.053636 28 C 10.081884 10.990155 10.720335 9.476304 8.415463 29 C 10.842416 11.850346 11.706967 10.517732 9.375580 30 C 10.324198 11.431952 11.451329 10.356724 9.125749 31 C 8.970248 10.101701 10.182174 9.139720 7.877101 32 H 7.909176 8.356787 8.081537 7.312722 6.805647 33 H 9.096084 10.058685 10.111660 9.203605 8.147034 34 H 5.108804 6.001969 5.846328 4.728029 3.535696 35 H 6.800750 8.070123 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251542 9.044786 8.667692 7.393279 6.409443 42 H 11.919870 12.916829 12.744685 11.534952 10.414678 43 H 11.054086 12.214052 12.316566 11.267969 10.004382 44 H 7.091786 8.249191 8.559229 7.780407 6.544201 45 H 5.418990 6.519032 6.815094 6.093753 4.902938 46 H 6.434924 7.421298 7.300131 6.144281 4.914798 47 H 6.773282 7.928648 8.083769 7.120475 5.809604 48 H 7.826721 8.928719 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629558 5.615760 6.440153 7.206164 7.217679 33 H 3.136262 3.644272 4.052970 4.054655 3.593203 34 H 3.193805 3.608975 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051510 4.098464 36 H 7.294992 8.308514 9.595731 10.023719 9.207848 37 H 8.336917 9.143980 10.513566 11.160287 10.517664 38 H 10.053607 10.631731 12.017037 12.847775 12.383292 39 H 8.141665 8.176611 9.460141 10.594216 10.575106 40 H 5.886771 6.115929 7.455471 8.464811 8.306997 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978563 4.044923 45 H 3.459631 4.486918 5.711448 6.133839 5.429304 46 H 3.321231 3.652121 4.734624 5.440581 5.223457 47 H 4.004869 4.723963 5.637170 5.958861 5.405154 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479191 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431993 4.999035 4.948872 0.000000 35 H 2.827372 7.117697 4.776945 3.481402 0.000000 36 H 7.848138 8.728329 8.546229 5.224234 5.204019 37 H 9.140589 8.371199 9.278419 5.638633 6.814379 38 H 11.037128 9.115543 10.903112 7.026482 8.939481 39 H 9.435239 7.361147 9.473793 5.014756 8.079269 40 H 7.117516 6.436837 7.552827 2.747190 5.623709 41 H 3.368710 5.271363 4.201144 3.168956 4.519355 42 H 3.389585 7.988531 4.821675 6.929529 6.058657 43 H 2.135534 8.008343 4.105455 6.553392 4.570349 44 H 2.801732 5.152644 2.686789 3.638924 2.562764 45 H 4.102389 4.592397 3.791106 2.551828 3.022909 46 H 4.247162 7.396653 6.232320 2.647494 3.061983 47 H 4.426493 8.581574 6.823093 3.881607 2.514063 48 H 3.065146 7.872434 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306541 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206865 8.807372 10.091279 7.329116 5.426655 42 H 11.086756 12.243485 13.919515 11.570073 9.483812 43 H 9.718840 11.164188 13.134074 11.538725 9.227529 44 H 6.028017 7.105965 9.058830 8.293848 6.098456 45 H 4.823549 5.523815 7.339851 6.663860 4.587462 46 H 5.805567 6.870561 8.446504 6.371693 4.036160 47 H 5.371643 6.958650 8.857611 7.540018 5.153684 48 H 6.700745 8.106604 9.918249 8.081835 5.696879 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978335 4.523606 0.000000 45 H 4.562916 7.192734 6.079795 1.772981 0.000000 46 H 3.491011 6.396251 6.058945 4.762475 4.400701 47 H 4.892257 6.873380 5.985400 4.909550 4.820879 48 H 3.550006 5.132240 4.546220 4.414334 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897092532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000030 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000236 -0.000000040 2 9 0.000000043 0.000000617 0.000000241 3 9 0.000000193 0.000001004 0.000000289 4 8 0.000000076 0.000000283 -0.000000453 5 7 -0.000000127 -0.000000154 0.000000506 6 7 0.000000041 -0.000000004 0.000000739 7 7 0.000000074 0.000000094 0.000000894 8 7 0.000000046 -0.000000145 -0.000000385 9 7 -0.000000450 -0.000001233 -0.000000685 10 6 0.000000130 -0.000000175 0.000000474 11 6 0.000000242 0.000000322 0.000000875 12 6 0.000000333 0.000000108 0.000000258 13 6 0.000000134 0.000000421 0.000000233 14 6 0.000000079 0.000000037 -0.000000166 15 6 -0.000000010 0.000000404 -0.000000258 16 6 -0.000000168 -0.000000096 -0.000000196 17 6 -0.000000173 -0.000000290 -0.000000504 18 6 -0.000000276 -0.000000472 -0.000000074 19 6 -0.000000223 -0.000001251 -0.000000511 20 6 -0.000000208 -0.000000552 -0.000000433 21 6 -0.000000289 -0.000000811 -0.000000503 22 6 -0.000000315 -0.000000993 -0.000000523 23 6 -0.000000360 -0.000000917 -0.000000420 24 6 -0.000000324 -0.000000656 -0.000000642 25 6 -0.000000153 -0.000000550 -0.000000429 26 6 0.000000333 0.000000426 0.000000246 27 6 0.000000203 0.000000567 0.000000202 28 6 0.000000208 0.000000896 0.000000141 29 6 0.000000359 0.000000985 0.000000439 30 6 0.000000280 0.000000865 0.000000414 31 6 0.000000110 0.000000730 0.000000062 32 1 0.000000034 -0.000000217 0.000000769 33 1 0.000000164 0.000000379 0.000000775 34 1 -0.000000040 -0.000000144 0.000000232 35 1 0.000000085 0.000000325 0.000000005 36 1 -0.000000148 -0.000000585 -0.000000419 37 1 -0.000000252 -0.000000872 -0.000000376 38 1 -0.000000354 -0.000001197 -0.000000481 39 1 -0.000000203 -0.000000677 -0.000000519 40 1 -0.000000131 -0.000000353 -0.000000436 41 1 0.000000150 0.000000508 0.000000173 42 1 0.000000354 0.000001172 0.000000466 43 1 0.000000296 0.000000981 0.000000465 44 1 0.000000114 0.000000126 0.000000432 45 1 -0.000000034 -0.000000060 0.000000329 46 1 0.000000072 0.000000380 -0.000000406 47 1 0.000000043 0.000000388 -0.000000505 48 1 0.000000119 0.000000623 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000075 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -2.27D-11 DEPred=-1.52D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.77939667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.559995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974931 6.691587 2 9 0 -2.003627 10.810989 2.800684 3 9 0 2.378692 9.373289 -0.043532 4 8 0 1.081965 8.428586 4.470358 5 7 0 1.113423 11.198613 5.093704 6 7 0 2.112955 10.926785 5.956970 7 7 0 2.706326 12.604627 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762722 4.214047 11.975183 10 6 0 3.041599 11.794647 5.598155 11 6 0 1.484715 12.195789 4.270873 12 6 0 -0.111032 10.433429 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339802 4.376191 15 6 0 -1.360909 7.115040 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183348 7.278048 8.048581 18 6 0 -0.863627 7.033493 7.768709 19 6 0 2.979421 4.694997 11.263829 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114474 6.364939 10.059889 22 6 0 0.815824 5.791420 10.910031 23 6 0 2.015231 5.285476 10.389866 24 6 0 2.268813 5.362936 9.014384 25 6 0 1.328921 5.935793 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972502 28 6 0 1.292594 9.728448 0.660369 29 6 0 0.325423 10.512475 0.051788 30 6 0 -0.793233 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993764 11.848185 6.108807 33 1 0 0.841420 12.589002 3.495941 34 1 0 0.910505 7.991732 5.326743 35 1 0 -2.211843 8.971959 4.139195 36 1 0 -2.733398 7.070414 8.955204 37 1 0 -1.028028 6.773306 10.479554 38 1 0 0.624578 5.739841 11.976435 39 1 0 3.197518 4.971899 8.612779 40 1 0 1.520092 5.989977 7.106785 41 1 0 1.956578 8.684922 2.416853 42 1 0 0.447565 10.832057 -0.976953 43 1 0 -1.582522 11.482808 0.372536 44 1 0 -0.939804 11.085917 4.832635 45 1 0 -0.256299 10.108683 6.144616 46 1 0 -0.477085 6.499360 3.636589 47 1 0 -2.252745 6.509393 3.634593 48 1 0 -1.361431 7.422665 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790530 0.000000 5 N 5.437630 3.888984 5.596776 2.839472 0.000000 6 N 5.918188 5.188623 6.204031 3.084470 1.348401 7 N 7.623483 5.338844 5.635637 4.481772 2.190172 8 N 2.553851 5.260279 7.407543 2.764065 4.368708 9 N 9.343694 12.686286 13.152294 9.015053 10.156658 10 C 7.200608 5.852157 6.175034 4.054931 2.080287 11 C 6.592677 4.030838 5.232570 3.793919 1.345090 12 C 4.083423 3.011659 5.823212 2.419772 1.444008 13 C 4.031019 2.882934 4.878200 1.401640 2.494345 14 C 2.844879 3.002384 5.875037 2.436860 3.842297 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222689 7.158880 2.932896 4.257998 17 C 1.713459 6.328855 9.522844 4.978924 5.913614 18 C 2.540977 6.344316 8.776012 4.075626 5.330348 19 C 8.184337 11.569829 12.251682 7.980681 9.156933 20 C 3.980199 7.628679 9.475715 4.753253 6.040091 21 C 4.696307 8.719651 10.832597 6.077249 7.038120 22 C 6.070202 9.945194 11.629828 6.963825 7.947073 23 C 6.760149 10.211669 11.211517 6.766882 7.989229 24 C 6.292575 9.302962 9.906607 5.608474 7.124731 25 C 4.977726 7.983201 8.967951 4.470124 6.101120 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645975 3.656087 28 C 7.587224 4.076509 1.342097 4.031132 4.674179 29 C 7.832242 3.615248 2.350053 4.943553 5.149043 30 C 6.917971 2.342494 3.607040 4.794256 4.712977 31 C 5.597736 1.353304 4.065544 3.683143 3.682952 32 H 7.984187 6.927348 6.825309 4.780873 3.122297 33 H 6.780878 3.426224 5.023135 4.279768 2.135418 34 H 4.107567 4.777169 5.736212 0.976542 3.221733 35 H 2.841473 2.284075 6.223286 3.354712 4.114179 36 H 2.448494 7.238962 10.602544 6.042802 6.837488 37 H 4.420317 8.730390 11.362262 6.580460 7.292224 38 H 6.767612 10.808256 12.679057 7.986222 8.798247 39 H 7.118222 9.743066 9.745483 5.795162 7.449786 40 H 4.921007 7.362150 7.956823 3.617943 5.598907 41 H 6.556372 4.511177 2.589502 2.246674 3.767636 42 H 8.866003 4.503258 2.593942 5.987682 6.118055 43 H 7.358200 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310006 6.141866 3.358601 2.072824 45 H 3.490242 3.837743 6.765882 2.723383 2.041691 46 H 4.206339 4.649646 5.473411 2.616815 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608623 3.471171 4.877813 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165231 11.245982 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932372 0.000000 11 C 2.201813 1.320710 5.656393 11.324925 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296248 4.405666 2.967809 10.007291 4.286083 14 C 4.603638 5.889725 2.476340 10.045962 5.720846 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012183 8.027275 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230960 10.370654 6.482976 1.162281 9.083434 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527313 8.781610 3.730562 4.829838 7.703869 22 C 7.251712 9.502129 4.874919 3.508114 8.319185 23 C 7.175268 9.381409 5.086047 2.591316 8.147591 24 C 6.350471 8.512147 4.248104 3.509706 7.323573 25 C 5.516700 7.707591 2.867415 4.831874 6.624764 26 C 4.029907 4.367321 4.424532 11.343381 4.657592 27 C 4.405103 4.470035 5.182392 11.512808 4.780384 28 C 5.492085 5.049186 6.531703 12.827126 5.631157 29 C 6.183697 5.512567 7.205236 13.915911 6.307437 30 C 5.923182 5.425256 6.685440 13.785928 6.214362 31 C 4.914946 4.873024 5.359981 12.565623 5.439392 32 H 2.099875 2.149909 6.339076 9.630567 1.081780 33 H 3.230547 2.148194 6.152334 12.270755 3.145010 34 H 3.233822 5.008842 1.918663 8.161360 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880998 8.917274 3.349076 7.712242 8.181611 37 H 6.897168 9.108588 4.071665 5.633649 8.099617 38 H 8.084158 10.316581 5.833854 3.489413 9.120588 39 H 6.609861 8.654946 4.888185 3.492786 7.460708 40 H 5.103492 7.185843 2.519625 5.646646 6.187499 41 H 4.193189 4.530799 4.925955 10.705725 4.579120 42 H 7.131745 6.238968 8.278718 14.917981 7.133557 43 H 6.719496 6.099578 7.446000 14.697889 6.984758 44 H 3.257114 3.959034 4.083493 10.970522 4.115810 45 H 2.513536 4.184656 2.758887 9.213836 3.743958 46 H 5.629793 6.947294 2.986556 9.629682 6.653491 47 H 6.630696 7.912298 3.468102 10.536598 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379511 4.266000 3.667915 4.343604 19 C 10.363275 8.961939 8.923795 8.915193 9.256441 20 C 7.376888 5.359673 5.278811 4.930374 5.474306 21 C 8.370718 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245320 7.672706 7.624169 7.538420 7.927536 24 C 8.354854 6.826152 6.591795 6.594006 6.867153 25 C 7.378058 5.627189 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712759 3.581057 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121805 5.095516 30 C 4.360860 4.392172 3.848247 4.420257 4.636861 31 C 3.670340 3.108362 2.562049 3.123349 3.615402 32 H 3.129561 4.454551 5.212137 6.624355 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617709 6.560490 6.818306 6.309481 7.041299 38 H 10.089340 8.347523 8.554449 8.272135 8.857642 39 H 8.600607 7.281831 6.932480 7.069980 7.209773 40 H 6.823178 5.136246 4.616779 4.606909 4.785979 41 H 3.998279 3.821009 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172841 6.060032 43 H 5.011319 5.073072 4.697481 5.095207 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730501 4.173624 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288318 6.759533 27 C 4.869351 7.232394 6.549335 10.522912 7.366376 28 C 6.123721 8.524806 7.901935 11.858094 8.746114 29 C 6.573579 8.983549 8.547984 12.907232 9.543140 30 C 5.868357 8.212475 7.959489 12.726228 9.090405 31 C 4.526734 6.850624 6.606919 11.485189 7.761881 32 H 6.755062 7.924998 7.037811 8.875317 7.129680 33 H 5.723046 7.621154 7.213003 11.279470 8.074441 34 H 2.433736 4.182066 3.166854 7.099146 3.777692 35 H 2.118686 4.260686 4.329978 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270817 9.758827 6.901155 42 H 7.638102 10.050520 9.624704 13.925177 10.613746 43 H 6.513483 8.772838 8.661212 13.620058 9.866842 44 H 3.380942 5.136982 5.004845 9.877472 6.125020 45 H 2.551099 3.918048 3.530343 8.123067 4.475484 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033065 9.074297 9.028002 7.919007 6.708072 27 C 8.699062 9.606955 9.361163 8.138777 7.053636 28 C 10.081866 10.990135 10.720322 9.476301 8.415463 29 C 10.842401 11.850329 11.706956 10.517730 9.375581 30 C 10.324185 11.431938 11.451322 10.356725 9.125752 31 C 8.970235 10.101688 10.182168 9.139722 7.877106 32 H 7.909150 8.356762 8.081535 7.312749 6.805678 33 H 9.096049 10.058653 10.111652 9.203624 8.147055 34 H 5.108788 6.001953 5.846320 4.728030 3.535701 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044764 8.667676 7.393274 6.409441 42 H 11.919854 12.916812 12.744674 11.534949 10.414679 43 H 11.054075 12.214040 12.316560 11.267971 10.004387 44 H 7.091755 8.249162 8.559215 7.780409 6.544206 45 H 5.418957 6.519002 6.815080 6.093757 4.902946 46 H 6.434931 7.421304 7.300130 6.144274 4.914791 47 H 6.773293 7.928657 8.083768 7.120464 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629540 5.615728 6.440115 7.206131 7.217657 33 H 3.136281 3.644301 4.052999 4.054677 3.593218 34 H 3.193805 3.608971 4.993718 5.875510 5.632330 35 H 2.760741 4.038475 4.995557 5.051515 4.098469 36 H 7.294990 8.308511 9.595731 10.023721 9.207851 37 H 8.336893 9.143954 10.513541 11.160265 10.517643 38 H 10.053585 10.631706 12.017013 12.847752 12.383272 39 H 8.141672 8.176615 9.460144 10.594220 10.575113 40 H 5.886786 6.115942 7.455482 8.464822 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429308 46 H 3.321228 3.652120 4.734623 5.440580 5.223455 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925210 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827375 7.117696 4.776944 3.481403 0.000000 36 H 7.848140 8.728332 8.546209 5.224230 5.204021 37 H 9.140569 8.371154 9.278362 5.638611 6.814370 38 H 11.037110 9.115500 10.903064 7.026462 8.939474 39 H 9.435248 7.361196 9.473832 5.014764 8.079271 40 H 7.117531 6.436895 7.552875 2.747211 5.623712 41 H 3.368710 5.271327 4.201172 3.168950 4.519357 42 H 3.389584 7.988494 4.821697 6.929527 6.058662 43 H 2.135534 8.008325 4.105463 6.553393 4.570354 44 H 2.801739 5.152646 2.686778 3.638923 2.562764 45 H 4.102395 4.592404 3.791101 2.551828 3.022914 46 H 4.247159 7.396640 6.232333 2.647490 3.061983 47 H 4.426496 8.581568 6.823103 3.881605 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807344 10.091251 7.329119 5.426667 42 H 11.086759 12.243463 13.919492 11.570076 9.483822 43 H 9.718844 11.164170 13.134057 11.538732 9.227542 44 H 6.028003 7.105919 9.058791 8.293862 6.098479 45 H 4.823537 5.523766 7.339812 6.663876 4.587491 46 H 5.805576 6.870571 8.446512 6.371681 4.036143 47 H 5.371654 6.958669 8.857625 7.540000 5.153660 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978339 4.523615 0.000000 45 H 4.562909 7.192735 6.079802 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762471 4.400700 47 H 4.892261 6.873388 5.985405 4.909551 4.820882 48 H 3.550014 5.132246 4.546219 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901331069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000030 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2138 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2268 228. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000042 -0.000000492 2 9 0.000000343 0.000000467 0.000000369 3 9 0.000000373 0.000000923 0.000000182 4 8 -0.000000030 0.000000010 0.000000543 5 7 0.000000317 0.000000225 0.000000620 6 7 0.000000019 -0.000000223 0.000000248 7 7 0.000000268 0.000000169 0.000000811 8 7 -0.000000332 -0.000000139 -0.000000154 9 7 -0.000000397 -0.000001306 -0.000000645 10 6 -0.000000020 -0.000000075 0.000001020 11 6 -0.000000041 0.000000022 0.000000582 12 6 -0.000000178 0.000000044 0.000000419 13 6 0.000000008 0.000000082 -0.000000044 14 6 -0.000000016 0.000000460 -0.000000016 15 6 0.000000122 0.000000422 -0.000000416 16 6 0.000000282 -0.000000006 -0.000000150 17 6 -0.000000137 -0.000000541 -0.000000165 18 6 0.000000106 -0.000000341 -0.000000643 19 6 -0.000000249 -0.000001168 -0.000000453 20 6 -0.000000195 -0.000000630 -0.000000337 21 6 -0.000000252 -0.000000851 -0.000000389 22 6 -0.000000435 -0.000000989 -0.000000403 23 6 -0.000000306 -0.000000945 -0.000000675 24 6 -0.000000148 -0.000000724 -0.000000513 25 6 -0.000000247 -0.000000479 -0.000000460 26 6 -0.000000009 0.000000605 0.000000094 27 6 0.000000097 0.000000688 0.000000206 28 6 0.000000294 0.000000802 0.000000440 29 6 0.000000224 0.000001028 0.000000250 30 6 0.000000210 0.000000920 0.000000396 31 6 0.000000297 0.000000542 0.000000590 32 1 0.000000077 -0.000000190 0.000000788 33 1 0.000000208 0.000000337 0.000000757 34 1 0.000000050 0.000000196 -0.000000428 35 1 0.000000069 0.000000280 -0.000000073 36 1 -0.000000253 -0.000000568 -0.000000352 37 1 -0.000000279 -0.000000922 -0.000000391 38 1 -0.000000360 -0.000001237 -0.000000485 39 1 -0.000000222 -0.000000637 -0.000000525 40 1 -0.000000141 -0.000000310 -0.000000368 41 1 0.000000124 0.000000549 0.000000019 42 1 0.000000341 0.000001205 0.000000375 43 1 0.000000299 0.000000998 0.000000446 44 1 0.000000079 0.000000162 0.000000393 45 1 0.000000043 -0.000000139 0.000000185 46 1 -0.000000016 0.000000339 -0.000000419 47 1 0.000000027 0.000000408 -0.000000477 48 1 0.000000103 0.000000575 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000085 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= 2.18D-11 DEPred=-1.56D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.55294859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 -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 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.915295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691586 2 9 0 -2.003623 10.810997 2.800693 3 9 0 2.378671 9.373273 -0.043550 4 8 0 1.081968 8.428592 4.470358 5 7 0 1.113433 11.198614 5.093697 6 7 0 2.112952 10.926795 5.956981 7 7 0 2.706348 12.604614 4.562059 8 7 0 -0.487934 7.381320 6.489936 9 7 0 3.762717 4.214041 11.975191 10 6 0 3.041604 11.794650 5.598167 11 6 0 1.484739 12.195775 4.270855 12 6 0 -0.111026 10.433436 5.112738 13 6 0 -0.055893 9.193770 4.179898 14 6 0 -1.351453 8.339810 4.376194 15 6 0 -1.360912 7.115046 3.454440 16 6 0 -1.473500 7.892421 5.806013 17 6 0 -2.183347 7.278045 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979417 4.694993 11.263837 20 6 0 0.123864 6.440388 8.680175 21 6 0 -0.114492 6.364901 10.059888 22 6 0 0.815803 5.791381 10.910030 23 6 0 2.015229 5.285474 10.389872 24 6 0 2.268831 5.362972 9.014396 25 6 0 1.328940 5.935829 8.172667 26 6 0 0.064169 9.648492 2.730731 27 6 0 1.180762 9.295836 1.972492 28 6 0 1.292579 9.728438 0.660357 29 6 0 0.325406 10.512468 0.051780 30 6 0 -0.793243 10.871530 0.796049 31 6 0 -0.902962 10.438554 2.106961 32 1 0 3.993761 11.848193 6.108831 33 1 0 0.841457 12.588978 3.495908 34 1 0 0.910509 7.991741 5.326742 35 1 0 -2.211840 8.971967 4.139200 36 1 0 -2.733399 7.070409 8.955201 37 1 0 -1.028062 6.773237 10.479548 38 1 0 0.624541 5.739772 11.976430 39 1 0 3.197551 4.971963 8.612795 40 1 0 1.520127 5.990043 7.106801 41 1 0 1.956571 8.684914 2.416838 42 1 0 0.447542 10.832047 -0.976962 43 1 0 -1.582533 11.482810 0.372539 44 1 0 -0.939796 11.085927 4.832626 45 1 0 -0.256294 10.108693 6.144610 46 1 0 -0.477092 6.499361 3.636595 47 1 0 -2.252751 6.509403 3.634601 48 1 0 -1.361434 7.422668 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790535 0.000000 5 N 5.437637 3.888978 5.596786 2.839466 0.000000 6 N 5.918186 5.188618 6.204064 3.084477 1.348401 7 N 7.623489 5.338848 5.635652 4.481761 2.190172 8 N 2.553851 5.260276 7.407547 2.764067 4.368706 9 N 9.343696 12.686288 13.152316 9.015063 10.156669 10 C 7.200608 5.852158 6.175072 4.054932 2.080287 11 C 6.592687 4.030839 5.232564 3.793903 1.345090 12 C 4.083430 3.011648 5.823216 2.419771 1.444009 13 C 4.031021 2.882929 4.878201 1.401640 2.494345 14 C 2.844876 3.002382 5.875033 2.436860 3.842295 15 C 3.713119 3.807954 5.596428 2.953837 5.048275 16 C 1.735385 4.222685 7.158879 2.932895 4.257996 17 C 1.713459 6.328852 9.522845 4.978927 5.913625 18 C 2.540978 6.344314 8.776017 4.075630 5.330354 19 C 8.184338 11.569831 12.251702 7.980691 9.156943 20 C 3.980199 7.628678 9.475725 4.753260 6.040099 21 C 4.696306 8.719661 10.832619 6.077267 7.038155 22 C 6.070202 9.945203 11.629851 6.963843 7.947106 23 C 6.760150 10.211670 11.211534 6.766890 7.989238 24 C 6.292577 9.302953 9.906612 5.608471 7.124714 25 C 4.977728 7.983191 8.967953 4.470117 6.101098 26 C 5.258973 2.373200 3.623438 2.355923 3.014539 27 C 6.417998 3.622421 2.346361 2.645979 3.656093 28 C 7.587220 4.076508 1.342097 4.031137 4.674186 29 C 7.832236 3.615248 2.350053 4.943557 5.149049 30 C 6.917966 2.342494 3.607040 4.794258 4.712979 31 C 5.597732 1.353304 4.065544 3.683143 3.682951 32 H 7.984183 6.927350 6.825360 4.780879 3.122297 33 H 6.780895 3.426226 5.023101 4.279744 2.135418 34 H 4.107567 4.777164 5.736216 0.976541 3.221727 35 H 2.841471 2.284072 6.223282 3.354712 4.114178 36 H 2.448494 7.238959 10.602545 6.042806 6.837500 37 H 4.420315 8.730409 11.362290 6.580486 7.292281 38 H 6.767611 10.808271 12.679087 7.986245 8.798295 39 H 7.118225 9.743052 9.745482 5.795149 7.449750 40 H 4.921011 7.362131 7.956813 3.617918 5.598857 41 H 6.556372 4.511176 2.589501 2.246681 3.767645 42 H 8.865997 4.503258 2.593943 5.987687 6.118062 43 H 7.358194 2.554326 4.507151 5.763673 5.444109 44 H 4.150899 2.309993 6.141865 3.358601 2.072826 45 H 3.490249 3.837730 6.765886 2.723382 2.041690 46 H 4.206329 4.649649 5.473410 2.616822 5.170677 47 H 3.463856 4.388756 6.571196 3.937274 5.953894 48 H 4.608615 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165241 11.245984 7.628087 0.000000 10 C 1.320725 1.357187 5.721047 9.932375 0.000000 11 C 2.201813 1.320710 5.656389 11.324931 2.084822 12 C 2.429451 3.599286 3.369591 10.038926 3.468086 13 C 3.296255 4.405665 2.967812 10.007301 4.286089 14 C 4.603638 5.889724 2.476342 10.045967 5.720847 15 C 5.732353 6.921328 3.169736 10.357152 6.773212 16 C 4.700304 6.420538 1.303961 8.888599 5.971328 17 C 6.012184 8.027284 2.305312 7.756420 7.328326 18 C 5.224955 7.352869 1.377458 6.859069 6.529216 19 C 8.230968 10.370655 6.482978 1.162281 9.083436 20 C 5.612496 7.850210 2.461056 5.390269 6.832284 21 C 6.527345 8.781644 3.730566 4.829838 7.703900 22 C 7.251743 9.502160 4.874923 3.508114 8.319214 23 C 7.175275 9.381410 5.086049 2.591316 8.147592 24 C 6.350450 8.512115 4.248104 3.509707 7.323543 25 C 5.516673 7.707557 2.867413 4.831875 6.624730 26 C 4.029921 4.367325 4.424534 11.343392 4.657607 27 C 4.405129 4.470042 5.182395 11.512824 4.780410 28 C 5.492113 5.049199 6.531706 12.827144 5.631189 29 C 6.183719 5.512583 7.205238 13.915926 6.307466 30 C 5.923195 5.425269 6.685441 13.785939 6.214381 31 C 4.914954 4.873032 5.359981 12.565631 5.439404 32 H 2.099875 2.149909 6.339069 9.630568 1.081780 33 H 3.230546 2.148194 6.152332 12.270760 3.145011 34 H 3.233824 5.008830 1.918665 8.161371 4.367764 35 H 5.082274 6.128907 3.320838 10.942392 6.139609 36 H 6.881000 8.917285 3.349076 7.712244 8.181613 37 H 6.897219 9.108647 4.071672 5.633648 8.099670 38 H 8.084204 10.316631 5.833858 3.489412 9.120635 39 H 6.609821 8.654889 4.888183 3.492787 7.460654 40 H 5.103435 7.185776 2.519620 5.646647 6.187433 41 H 4.193221 4.530804 4.925961 10.705746 4.579150 42 H 7.131770 6.238986 8.278720 14.917998 7.133588 43 H 6.719505 6.099591 7.445999 14.697898 6.984774 44 H 3.257111 3.959038 4.083499 10.970537 4.115809 45 H 2.513528 4.184655 2.758890 9.213851 3.743953 46 H 5.629804 6.947293 2.986557 9.629686 6.653501 47 H 6.630699 7.912296 3.468105 10.536602 7.734314 48 H 6.079522 6.931704 4.176628 11.319184 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880313 3.914572 2.559386 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204869 4.782278 4.812771 3.912264 4.670021 18 C 6.663253 4.379520 4.266005 3.667916 4.343602 19 C 10.363281 8.961952 8.923805 8.915197 9.256445 20 C 7.376894 5.359685 5.278818 4.930376 5.474306 21 C 8.370754 6.405254 6.525351 6.142858 6.763742 22 C 9.248913 7.484403 7.591494 7.340470 7.878832 23 C 9.245325 7.672719 7.624178 7.538424 7.927539 24 C 8.354830 6.826146 6.591792 6.594007 6.867161 25 C 7.378030 5.627178 5.336117 5.232287 5.557654 26 C 3.298281 2.514117 1.523572 2.534597 2.995489 27 C 3.712751 3.581060 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806760 4.767247 4.655936 29 C 4.688088 5.080355 4.350369 5.121802 5.095512 30 C 4.360861 4.392168 3.848245 4.420253 4.636859 31 C 3.670338 3.108356 2.562046 3.123346 3.615401 32 H 3.129562 4.454551 5.212144 6.624356 7.623713 33 H 1.081186 2.857923 3.577781 4.862015 5.900515 34 H 4.372476 2.655411 1.921993 2.478137 3.071394 35 H 4.906625 2.738081 2.167708 1.093643 2.154328 36 H 8.124356 5.740323 5.872071 4.948581 5.669575 37 H 8.617770 6.560539 6.818335 6.309490 7.041290 38 H 10.089391 8.347564 8.554473 8.272142 8.857636 39 H 8.600560 7.281811 6.932469 7.069980 7.209786 40 H 6.823119 5.136214 4.616759 4.606906 4.785995 41 H 3.998269 3.821016 2.723477 3.860206 3.814026 42 H 5.520428 6.128241 5.434207 6.172837 6.060027 43 H 5.011322 5.073066 4.697479 5.095204 5.350195 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301222 1.091477 2.176543 2.730497 4.173622 46 H 6.058069 4.217813 2.780724 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227990 0.000000 21 C 4.719710 3.026441 2.501541 3.716230 1.402184 22 C 5.975472 4.403744 3.772427 2.451218 2.423271 23 C 6.322908 5.203847 4.267769 1.429035 2.798956 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240983 5.751543 10.288329 6.759540 27 C 4.869350 7.232396 6.549340 10.522928 7.366385 28 C 6.123719 8.524807 7.901939 11.858110 8.746122 29 C 6.573576 8.983549 8.547986 12.907246 9.543147 30 C 5.868354 8.212474 7.959490 12.726238 9.090409 31 C 4.526731 6.850623 6.606920 11.485196 7.761884 32 H 6.755056 7.924995 7.037806 8.875317 7.129676 33 H 5.723047 7.621173 7.213012 11.279476 8.074449 34 H 2.433734 4.182069 3.166858 7.099156 3.777700 35 H 2.118686 4.260685 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581932 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032569 2.684992 4.592127 2.151248 41 H 4.886711 7.129847 6.270824 9.758846 6.901167 42 H 7.638099 10.050519 9.624706 13.925192 10.613752 43 H 6.513480 8.772835 8.661212 13.620066 9.866844 44 H 3.380947 5.136998 5.004858 9.877486 6.125034 45 H 2.551098 3.918062 3.530354 8.123082 4.475497 46 H 2.764023 4.794088 4.184387 8.566097 5.079599 47 H 2.689796 4.480942 4.392632 9.427243 5.577713 48 H 3.434259 5.704080 5.399929 10.234579 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033083 9.074315 9.028011 7.919006 6.708067 27 C 8.699082 9.606976 9.361176 8.138779 7.053635 28 C 10.081885 10.990157 10.720336 9.476304 8.415462 29 C 10.842418 11.850348 11.706968 10.517732 9.375580 30 C 10.324200 11.431953 11.451330 10.356724 9.125748 31 C 8.970249 10.101703 10.182175 9.139719 7.877100 32 H 7.909177 8.356788 8.081533 7.312714 6.805640 33 H 9.096087 10.058687 10.111659 9.203601 8.147030 34 H 5.108806 6.001971 5.846329 4.728028 3.535695 35 H 6.800750 8.070123 8.398169 7.541140 6.166369 36 H 2.928609 4.249013 5.271978 5.285940 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396059 3.872995 3.394127 2.143058 1.084233 41 H 8.251544 9.044789 8.667693 7.393279 6.409442 42 H 11.919871 12.916831 12.744686 11.534952 10.414678 43 H 11.054087 12.214053 12.316566 11.267968 10.004382 44 H 7.091789 8.249193 8.559229 7.780405 6.544199 45 H 5.418993 6.519035 6.815094 6.093751 4.902935 46 H 6.434924 7.421299 7.300133 6.144283 4.914801 47 H 6.773281 7.928648 8.083770 7.120478 5.809607 48 H 7.826721 8.928719 8.928246 7.816243 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380292 2.723478 2.395438 1.384917 32 H 5.629560 5.615763 6.440157 7.206168 7.217682 33 H 3.136261 3.644270 4.052968 4.054654 3.593203 34 H 3.193805 3.608975 4.993721 5.875511 5.632329 35 H 2.760740 4.038472 4.995553 5.051510 4.098464 36 H 7.294993 8.308514 9.595731 10.023719 9.207848 37 H 8.336919 9.143982 10.513568 11.160290 10.517666 38 H 10.053609 10.631733 12.017040 12.847777 12.383294 39 H 8.141663 8.176609 9.460140 10.594215 10.575104 40 H 5.886768 6.115927 7.455469 8.464809 8.306995 41 H 2.146671 1.082843 2.148267 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922815 4.978562 4.044922 45 H 3.459631 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652121 4.734624 5.440581 5.223457 47 H 4.004869 4.723963 5.637169 5.958861 5.405154 48 H 2.663111 3.187373 3.925202 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479193 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431993 4.999033 4.948870 0.000000 35 H 2.827372 7.117697 4.776946 3.481402 0.000000 36 H 7.848139 8.728329 8.546232 5.224235 5.204019 37 H 9.140591 8.371204 9.278425 5.638636 6.814379 38 H 11.037130 9.115546 10.903116 7.026485 8.939481 39 H 9.435237 7.361136 9.473786 5.014754 8.079269 40 H 7.117514 6.436826 7.552819 2.747187 5.623708 41 H 3.368710 5.271366 4.201141 3.168956 4.519356 42 H 3.389585 7.988535 4.821674 6.929529 6.058657 43 H 2.135534 8.008346 4.105456 6.553392 4.570349 44 H 2.801731 5.152644 2.686790 3.638924 2.562765 45 H 4.102389 4.592397 3.791107 2.551827 3.022909 46 H 4.247162 7.396653 6.232319 2.647495 3.061983 47 H 4.426493 8.581574 6.823092 3.881608 2.514063 48 H 3.065146 7.872435 5.721158 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306539 0.000000 38 H 4.708948 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206865 8.807374 10.091282 7.329115 5.426653 42 H 11.086756 12.243487 13.919518 11.570073 9.483811 43 H 9.718840 11.164190 13.134076 11.538723 9.227527 44 H 6.028019 7.105970 9.058833 8.293845 6.098453 45 H 4.823551 5.523820 7.339855 6.663856 4.587457 46 H 5.805566 6.870560 8.446504 6.371696 4.036163 47 H 5.371642 6.958648 8.857610 7.540022 5.153689 48 H 6.700744 8.106603 9.918249 8.081837 5.696882 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978334 4.523605 0.000000 45 H 4.562916 7.192733 6.079795 1.772981 0.000000 46 H 3.491011 6.396251 6.058945 4.762476 4.400701 47 H 4.892257 6.873380 5.985400 4.909551 4.820879 48 H 3.550006 5.132240 4.546219 4.414334 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896769816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000031 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2412 2235. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000263 0.000000020 2 9 -0.000000005 0.000000635 0.000000255 3 9 0.000000159 0.000001014 0.000000318 4 8 0.000000084 0.000000297 -0.000000512 5 7 -0.000000177 -0.000000165 0.000000485 6 7 0.000000043 -0.000000019 0.000000795 7 7 0.000000018 0.000000069 0.000000891 8 7 0.000000139 -0.000000186 -0.000000350 9 7 -0.000000424 -0.000001247 -0.000000661 10 6 0.000000155 -0.000000151 0.000000423 11 6 0.000000302 0.000000361 0.000000885 12 6 0.000000376 0.000000112 0.000000237 13 6 0.000000162 0.000000428 0.000000277 14 6 0.000000098 -0.000000005 -0.000000190 15 6 -0.000000023 0.000000415 -0.000000250 16 6 -0.000000275 -0.000000054 -0.000000252 17 6 -0.000000150 -0.000000279 -0.000000528 18 6 -0.000000367 -0.000000474 0.000000008 19 6 -0.000000345 -0.000001178 -0.000000631 20 6 -0.000000211 -0.000000543 -0.000000455 21 6 -0.000000263 -0.000000821 -0.000000502 22 6 -0.000000231 -0.000001030 -0.000000545 23 6 -0.000000361 -0.000000918 -0.000000395 24 6 -0.000000332 -0.000000667 -0.000000561 25 6 -0.000000150 -0.000000559 -0.000000394 26 6 0.000000338 0.000000411 0.000000281 27 6 0.000000247 0.000000552 0.000000164 28 6 0.000000185 0.000000934 0.000000069 29 6 0.000000368 0.000000966 0.000000486 30 6 0.000000318 0.000000852 0.000000390 31 6 0.000000095 0.000000762 -0.000000025 32 1 0.000000027 -0.000000223 0.000000769 33 1 0.000000168 0.000000377 0.000000790 34 1 -0.000000057 -0.000000162 0.000000269 35 1 0.000000083 0.000000339 0.000000008 36 1 -0.000000128 -0.000000580 -0.000000459 37 1 -0.000000252 -0.000000867 -0.000000371 38 1 -0.000000350 -0.000001192 -0.000000505 39 1 -0.000000214 -0.000000676 -0.000000513 40 1 -0.000000124 -0.000000358 -0.000000456 41 1 0.000000157 0.000000498 0.000000193 42 1 0.000000353 0.000001165 0.000000491 43 1 0.000000302 0.000000974 0.000000471 44 1 0.000000113 0.000000126 0.000000435 45 1 -0.000000051 -0.000000065 0.000000354 46 1 0.000000090 0.000000378 -0.000000401 47 1 0.000000042 0.000000386 -0.000000504 48 1 0.000000119 0.000000629 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000088 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= 4.64D-11 DEPred=-1.92D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.04066522D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.109574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974930 6.691587 2 9 0 -2.003628 10.810989 2.800684 3 9 0 2.378693 9.373290 -0.043531 4 8 0 1.081965 8.428585 4.470359 5 7 0 1.113423 11.198613 5.093704 6 7 0 2.112956 10.926784 5.956969 7 7 0 2.706325 12.604627 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762722 4.214047 11.975182 10 6 0 3.041600 11.794646 5.598153 11 6 0 1.484713 12.195790 4.270874 12 6 0 -0.111032 10.433428 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339802 4.376191 15 6 0 -1.360909 7.115040 3.454435 16 6 0 -1.473507 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979421 4.694997 11.263829 20 6 0 0.123862 6.440387 8.680171 21 6 0 -0.114473 6.364941 10.059889 22 6 0 0.815824 5.791421 10.910031 23 6 0 2.015231 5.285477 10.389866 24 6 0 2.268812 5.362935 9.014384 25 6 0 1.328920 5.935791 8.172655 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972503 28 6 0 1.292595 9.728448 0.660369 29 6 0 0.325424 10.512475 0.051788 30 6 0 -0.793233 10.871530 0.796050 31 6 0 -0.902960 10.438551 2.106960 32 1 0 3.993764 11.848184 6.108804 33 1 0 0.841418 12.589004 3.495944 34 1 0 0.910505 7.991732 5.326743 35 1 0 -2.211843 8.971959 4.139195 36 1 0 -2.733398 7.070413 8.955204 37 1 0 -1.028027 6.773309 10.479554 38 1 0 0.624579 5.739844 11.976435 39 1 0 3.197517 4.971897 8.612779 40 1 0 1.520091 5.989975 7.106785 41 1 0 1.956578 8.684923 2.416853 42 1 0 0.447566 10.832058 -0.976952 43 1 0 -1.582522 11.482808 0.372535 44 1 0 -0.939804 11.085916 4.832635 45 1 0 -0.256299 10.108683 6.144616 46 1 0 -0.477085 6.499360 3.636589 47 1 0 -2.252745 6.509392 3.634593 48 1 0 -1.361432 7.422665 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240818 4.790530 0.000000 5 N 5.437631 3.888984 5.596776 2.839472 0.000000 6 N 5.918189 5.188623 6.204028 3.084470 1.348401 7 N 7.623483 5.338844 5.635637 4.481772 2.190172 8 N 2.553851 5.260280 7.407543 2.764065 4.368708 9 N 9.343694 12.686286 13.152293 9.015053 10.156658 10 C 7.200609 5.852157 6.175032 4.054930 2.080286 11 C 6.592677 4.030838 5.232571 3.793921 1.345090 12 C 4.083424 3.011660 5.823212 2.419772 1.444008 13 C 4.031020 2.882934 4.878200 1.401640 2.494345 14 C 2.844879 3.002385 5.875037 2.436860 3.842298 15 C 3.713128 3.807954 5.596435 2.953833 5.048275 16 C 1.735386 4.222689 7.158881 2.932896 4.257998 17 C 1.713459 6.328855 9.522844 4.978924 5.913614 18 C 2.540977 6.344317 8.776012 4.075626 5.330348 19 C 8.184337 11.569829 12.251681 7.980680 9.156932 20 C 3.980199 7.628679 9.475714 4.753253 6.040090 21 C 4.696307 8.719651 10.832597 6.077248 7.038118 22 C 6.070202 9.945194 11.629827 6.963824 7.947071 23 C 6.760149 10.211669 11.211516 6.766881 7.989228 24 C 6.292575 9.302962 9.906606 5.608474 7.124731 25 C 4.977726 7.983201 8.967951 4.470124 6.101120 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645974 3.656086 28 C 7.587224 4.076509 1.342097 4.031132 4.674178 29 C 7.832242 3.615248 2.350052 4.943553 5.149043 30 C 6.917971 2.342494 3.607040 4.794256 4.712977 31 C 5.597736 1.353304 4.065544 3.683143 3.682952 32 H 7.984188 6.927348 6.825305 4.780872 3.122297 33 H 6.780878 3.426224 5.023138 4.279770 2.135418 34 H 4.107567 4.777170 5.736212 0.976542 3.221734 35 H 2.841474 2.284075 6.223286 3.354712 4.114179 36 H 2.448494 7.238963 10.602544 6.042802 6.837488 37 H 4.420317 8.730390 11.362261 6.580459 7.292222 38 H 6.767612 10.808256 12.679055 7.986221 8.798245 39 H 7.118222 9.743067 9.745483 5.795162 7.449787 40 H 4.921007 7.362151 7.956823 3.617944 5.598909 41 H 6.556372 4.511177 2.589502 2.246673 3.767636 42 H 8.866004 4.503257 2.593942 5.987682 6.118055 43 H 7.358200 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310007 6.141866 3.358601 2.072824 45 H 3.490242 3.837743 6.765882 2.723383 2.041691 46 H 4.206340 4.649646 5.473410 2.616814 5.170674 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608623 3.471170 4.877813 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165231 11.245982 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932371 0.000000 11 C 2.201813 1.320710 5.656393 11.324924 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296248 4.405666 2.967809 10.007290 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732347 6.921329 3.169733 10.357147 6.773206 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012183 8.027276 2.305312 7.756420 7.328325 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230959 10.370654 6.482976 1.162281 9.083433 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527312 8.781609 3.730561 4.829838 7.703868 22 C 7.251711 9.502128 4.874919 3.508114 8.319184 23 C 7.175268 9.381409 5.086047 2.591316 8.147590 24 C 6.350471 8.512148 4.248104 3.509706 7.323574 25 C 5.516700 7.707592 2.867415 4.831874 6.624765 26 C 4.029906 4.367320 4.424532 11.343380 4.657591 27 C 4.405101 4.470034 5.182391 11.512807 4.780382 28 C 5.492083 5.049185 6.531703 12.827125 5.631155 29 C 6.183695 5.512566 7.205236 13.915910 6.307435 30 C 5.923181 5.425256 6.685440 13.785928 6.214361 31 C 4.914946 4.873024 5.359981 12.565622 5.439391 32 H 2.099875 2.149909 6.339077 9.630567 1.081780 33 H 3.230547 2.148194 6.152334 12.270754 3.145010 34 H 3.233822 5.008842 1.918663 8.161360 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.880999 8.917274 3.349076 7.712242 8.181611 37 H 6.897166 9.108586 4.071665 5.633649 8.099615 38 H 8.084156 10.316579 5.833853 3.489413 9.120587 39 H 6.609862 8.654948 4.888185 3.492786 7.460710 40 H 5.103494 7.185845 2.519625 5.646646 6.187501 41 H 4.193187 4.530799 4.925955 10.705725 4.579118 42 H 7.131744 6.238967 8.278718 14.917980 7.133555 43 H 6.719496 6.099577 7.446000 14.697889 6.984757 44 H 3.257115 3.959034 4.083493 10.970521 4.115810 45 H 2.513537 4.184656 2.758887 9.213836 3.743959 46 H 5.629792 6.947293 2.986556 9.629682 6.653490 47 H 6.630696 7.912298 3.468102 10.536598 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379510 4.266000 3.667915 4.343605 19 C 10.363275 8.961938 8.923794 8.915192 9.256442 20 C 7.376888 5.359672 5.278810 4.930374 5.474306 21 C 8.370717 6.405220 6.525331 6.142852 6.763747 22 C 9.248879 7.484372 7.591475 7.340464 7.878835 23 C 9.245320 7.672705 7.624169 7.538419 7.927536 24 C 8.354855 6.826152 6.591794 6.594006 6.867152 25 C 7.378059 5.627189 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688090 5.080356 4.350369 5.121806 5.095516 30 C 4.360861 4.392173 3.848247 4.420257 4.636861 31 C 3.670340 3.108362 2.562049 3.123349 3.615402 32 H 3.129561 4.454551 5.212136 6.624355 7.623703 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372491 2.655412 1.921994 2.478138 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617707 6.560488 6.818305 6.309481 7.041299 38 H 10.089338 8.347521 8.554448 8.272135 8.857642 39 H 8.600609 7.281831 6.932480 7.069980 7.209773 40 H 6.823180 5.136247 4.616780 4.606909 4.785979 41 H 3.998280 3.821009 2.723474 3.860208 3.814030 42 H 5.520428 6.128241 5.434207 6.172841 6.060032 43 H 5.011319 5.073072 4.697482 5.095207 5.350197 44 H 2.725010 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826373 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540475 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288318 6.759533 27 C 4.869351 7.232394 6.549335 10.522911 7.366376 28 C 6.123721 8.524806 7.901935 11.858093 8.746114 29 C 6.573579 8.983549 8.547984 12.907231 9.543140 30 C 5.868357 8.212475 7.959489 12.726228 9.090405 31 C 4.526734 6.850624 6.606919 11.485188 7.761880 32 H 6.755063 7.924999 7.037812 8.875317 7.129680 33 H 5.723046 7.621154 7.213003 11.279470 8.074440 34 H 2.433736 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329978 9.798062 5.699547 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270816 9.758826 6.901155 42 H 7.638103 10.050520 9.624704 13.925176 10.613745 43 H 6.513484 8.772838 8.661212 13.620058 9.866842 44 H 3.380942 5.136982 5.004845 9.877471 6.125020 45 H 2.551099 3.918048 3.530343 8.123067 4.475484 46 H 2.764025 4.794097 4.184391 8.566094 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074296 9.028002 7.919007 6.708072 27 C 8.699061 9.606954 9.361162 8.138776 7.053636 28 C 10.081865 10.990134 10.720322 9.476300 8.415462 29 C 10.842400 11.850328 11.706955 10.517730 9.375581 30 C 10.324184 11.431937 11.451321 10.356725 9.125752 31 C 8.970234 10.101688 10.182168 9.139722 7.877106 32 H 7.909149 8.356761 8.081535 7.312749 6.805679 33 H 9.096047 10.058652 10.111652 9.203624 8.147056 34 H 5.108787 6.001953 5.846319 4.728030 3.535701 35 H 6.800744 8.070118 8.398165 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251519 9.044763 8.667675 7.393274 6.409441 42 H 11.919853 12.916811 12.744673 11.534949 10.414679 43 H 11.054074 12.214039 12.316560 11.267971 10.004387 44 H 7.091754 8.249161 8.559214 7.780409 6.544206 45 H 5.418956 6.519001 6.815080 6.093757 4.902947 46 H 6.434932 7.421304 7.300130 6.144274 4.914791 47 H 6.773294 7.928657 8.083768 7.120463 5.809592 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615726 6.440112 7.206128 7.217656 33 H 3.136283 3.644303 4.053002 4.054679 3.593219 34 H 3.193805 3.608971 4.993718 5.875510 5.632330 35 H 2.760742 4.038475 4.995557 5.051515 4.098469 36 H 7.294990 8.308511 9.595731 10.023721 9.207851 37 H 8.336892 9.143953 10.513540 11.160264 10.517642 38 H 10.053584 10.631705 12.017011 12.847751 12.383271 39 H 8.141673 8.176615 9.460144 10.594220 10.575113 40 H 5.886787 6.115942 7.455482 8.464822 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985167 4.922817 4.978567 4.044930 45 H 3.459633 4.486915 5.711446 6.133840 5.429309 46 H 3.321228 3.652119 4.734623 5.440579 5.223454 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948889 0.000000 35 H 2.827375 7.117696 4.776943 3.481403 0.000000 36 H 7.848140 8.728333 8.546208 5.224230 5.204021 37 H 9.140568 8.371153 9.278359 5.638610 6.814370 38 H 11.037109 9.115499 10.903062 7.026462 8.939474 39 H 9.435248 7.361197 9.473834 5.014764 8.079271 40 H 7.117532 6.436897 7.552877 2.747212 5.623712 41 H 3.368710 5.271324 4.201175 3.168950 4.519357 42 H 3.389584 7.988491 4.821699 6.929527 6.058662 43 H 2.135534 8.008324 4.105464 6.553393 4.570354 44 H 2.801739 5.152646 2.686777 3.638923 2.562764 45 H 4.102396 4.592405 3.791100 2.551828 3.022914 46 H 4.247159 7.396639 6.232334 2.647490 3.061983 47 H 4.426497 8.581567 6.823104 3.881604 2.514066 48 H 3.065145 7.872422 5.721175 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206860 8.807342 10.091250 7.329119 5.426668 42 H 11.086759 12.243462 13.919491 11.570076 9.483822 43 H 9.718844 11.164169 13.134056 11.538732 9.227542 44 H 6.028003 7.105918 9.058790 8.293862 6.098480 45 H 4.823537 5.523764 7.339810 6.663876 4.587492 46 H 5.805576 6.870572 8.446513 6.371681 4.036143 47 H 5.371655 6.958670 8.857626 7.539999 5.153659 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978339 4.523615 0.000000 45 H 4.562909 7.192735 6.079803 1.772980 0.000000 46 H 3.491010 6.396249 6.058942 4.762471 4.400700 47 H 4.892261 6.873388 5.985405 4.909551 4.820882 48 H 3.550015 5.132246 4.546219 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901431842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000033 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000057 -0.000000459 2 9 0.000000362 0.000000452 0.000000378 3 9 0.000000378 0.000000921 0.000000188 4 8 0.000000000 0.000000001 0.000000574 5 7 0.000000264 0.000000230 0.000000598 6 7 0.000000084 -0.000000287 0.000000276 7 7 0.000000260 0.000000076 0.000000910 8 7 -0.000000170 -0.000000198 -0.000000121 9 7 -0.000000360 -0.000001331 -0.000000612 10 6 -0.000000001 0.000000052 0.000000944 11 6 0.000000047 0.000000091 0.000000544 12 6 -0.000000240 0.000000027 0.000000412 13 6 0.000000010 0.000000026 -0.000000032 14 6 0.000000015 0.000000493 -0.000000064 15 6 0.000000123 0.000000410 -0.000000421 16 6 0.000000141 0.000000049 -0.000000190 17 6 -0.000000158 -0.000000541 -0.000000185 18 6 -0.000000025 -0.000000316 -0.000000602 19 6 -0.000000374 -0.000001089 -0.000000558 20 6 -0.000000186 -0.000000636 -0.000000290 21 6 -0.000000265 -0.000000845 -0.000000352 22 6 -0.000000417 -0.000000991 -0.000000416 23 6 -0.000000227 -0.000000990 -0.000000637 24 6 -0.000000108 -0.000000758 -0.000000434 25 6 -0.000000222 -0.000000490 -0.000000486 26 6 -0.000000051 0.000000622 0.000000103 27 6 0.000000157 0.000000682 0.000000152 28 6 0.000000284 0.000000807 0.000000461 29 6 0.000000207 0.000001026 0.000000269 30 6 0.000000242 0.000000911 0.000000370 31 6 0.000000243 0.000000579 0.000000600 32 1 0.000000048 -0.000000209 0.000000780 33 1 0.000000180 0.000000333 0.000000748 34 1 0.000000037 0.000000211 -0.000000451 35 1 0.000000047 0.000000290 -0.000000076 36 1 -0.000000225 -0.000000551 -0.000000395 37 1 -0.000000259 -0.000000918 -0.000000404 38 1 -0.000000359 -0.000001220 -0.000000493 39 1 -0.000000246 -0.000000639 -0.000000539 40 1 -0.000000150 -0.000000317 -0.000000388 41 1 0.000000124 0.000000547 0.000000019 42 1 0.000000339 0.000001207 0.000000376 43 1 0.000000302 0.000000994 0.000000455 44 1 0.000000052 0.000000178 0.000000377 45 1 0.000000049 -0.000000167 0.000000214 46 1 -0.000000010 0.000000332 -0.000000412 47 1 0.000000025 0.000000417 -0.000000469 48 1 0.000000102 0.000000586 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000084 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= -5.18D-11 DEPred=-2.11D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.07321136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-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 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26393 D6 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00001 -0.00001 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.133001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003624 10.810994 2.800693 3 9 0 2.378676 9.373282 -0.043548 4 8 0 1.081969 8.428589 4.470358 5 7 0 1.113430 11.198614 5.093699 6 7 0 2.112954 10.926791 5.956976 7 7 0 2.706340 12.604619 4.562061 8 7 0 -0.487935 7.381316 6.489934 9 7 0 3.762716 4.214042 11.975192 10 6 0 3.041602 11.794650 5.598162 11 6 0 1.484731 12.195781 4.270861 12 6 0 -0.111027 10.433433 5.112739 13 6 0 -0.055893 9.193767 4.179898 14 6 0 -1.351452 8.339807 4.376193 15 6 0 -1.360909 7.115043 3.454438 16 6 0 -1.473500 7.892417 5.806012 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863624 7.033494 7.768710 19 6 0 2.979416 4.694994 11.263837 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114486 6.364917 10.059889 22 6 0 0.815810 5.791396 10.910032 23 6 0 2.015229 5.285474 10.389872 24 6 0 2.268824 5.362957 9.014394 25 6 0 1.328933 5.935814 8.172664 26 6 0 0.064170 9.648492 2.730732 27 6 0 1.180764 9.295839 1.972493 28 6 0 1.292582 9.728444 0.660359 29 6 0 0.325409 10.512473 0.051783 30 6 0 -0.793242 10.871531 0.796051 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993762 11.848191 6.108822 33 1 0 0.841444 12.588987 3.495919 34 1 0 0.910509 7.991738 5.326742 35 1 0 -2.211839 8.971963 4.139197 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028049 6.773265 10.479551 38 1 0 0.624554 5.739799 11.976434 39 1 0 3.197537 4.971936 8.612792 40 1 0 1.520114 5.990016 7.106797 41 1 0 1.956574 8.684918 2.416839 42 1 0 0.447546 10.832054 -0.976959 43 1 0 -1.582532 11.482811 0.372541 44 1 0 -0.939798 11.085922 4.832628 45 1 0 -0.256295 10.108689 6.144611 46 1 0 -0.477088 6.499360 3.636593 47 1 0 -2.252747 6.509399 3.634598 48 1 0 -1.361431 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790536 0.000000 5 N 5.437634 3.888978 5.596783 2.839468 0.000000 6 N 5.918186 5.188617 6.204054 3.084474 1.348401 7 N 7.623486 5.338845 5.635649 4.481765 2.190172 8 N 2.553851 5.260276 7.407548 2.764067 4.368707 9 N 9.343695 12.686287 13.152316 9.015062 10.156668 10 C 7.200608 5.852155 6.175061 4.054932 2.080286 11 C 6.592683 4.030837 5.232567 3.793909 1.345090 12 C 4.083427 3.011649 5.823215 2.419771 1.444008 13 C 4.031020 2.882930 4.878201 1.401640 2.494345 14 C 2.844877 3.002381 5.875034 2.436860 3.842296 15 C 3.713122 3.807954 5.596431 2.953836 5.048275 16 C 1.735386 4.222684 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522846 4.978927 5.913621 18 C 2.540977 6.344312 8.776018 4.075629 5.330352 19 C 8.184338 11.569829 12.251703 7.980690 9.156942 20 C 3.980199 7.628677 9.475726 4.753259 6.040097 21 C 4.696307 8.719654 10.832615 6.077262 7.038143 22 C 6.070202 9.945197 11.629848 6.963838 7.947095 23 C 6.760150 10.211668 11.211534 6.766889 7.989237 24 C 6.292577 9.302956 9.906618 5.608475 7.124723 25 C 4.977727 7.983194 8.967959 4.470122 6.101109 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417999 3.622421 2.346361 2.645980 3.656092 28 C 7.587221 4.076508 1.342097 4.031138 4.674184 29 C 7.832237 3.615248 2.350053 4.943557 5.149047 30 C 6.917965 2.342494 3.607040 4.794258 4.712977 31 C 5.597731 1.353304 4.065544 3.683143 3.682950 32 H 7.984184 6.927347 6.825345 4.780877 3.122297 33 H 6.780888 3.426224 5.023114 4.279754 2.135418 34 H 4.107567 4.777164 5.736217 0.976541 3.221729 35 H 2.841471 2.284071 6.223282 3.354712 4.114178 36 H 2.448494 7.238957 10.602547 6.042805 6.837496 37 H 4.420316 8.730398 11.362282 6.580477 7.292259 38 H 6.767612 10.808263 12.679081 7.986238 8.798278 39 H 7.118224 9.743057 9.745491 5.795157 7.449768 40 H 4.921009 7.362138 7.956823 3.617931 5.598879 41 H 6.556373 4.511176 2.589501 2.246681 3.767643 42 H 8.865997 4.503258 2.593942 5.987687 6.118060 43 H 7.358192 2.554326 4.507151 5.763674 5.444108 44 H 4.150894 2.309994 6.141864 3.358601 2.072825 45 H 3.490246 3.837731 6.765885 2.723382 2.041690 46 H 4.206332 4.649648 5.473413 2.616820 5.170676 47 H 3.463860 4.388756 6.571199 3.937273 5.953894 48 H 4.608618 3.471175 4.877806 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165241 11.245987 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932378 0.000000 11 C 2.201813 1.320710 5.656391 11.324932 2.084822 12 C 2.429451 3.599285 3.369590 10.038923 3.468086 13 C 3.296252 4.405665 2.967812 10.007299 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732351 6.921328 3.169735 10.357151 6.773210 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012184 8.027281 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230968 10.370658 6.482978 1.162281 9.083439 20 C 5.612496 7.850211 2.461056 5.390269 6.832286 21 C 6.527334 8.781632 3.730564 4.829838 7.703889 22 C 7.251733 9.502150 4.874922 3.508114 8.319205 23 C 7.175275 9.381412 5.086049 2.591316 8.147594 24 C 6.350461 8.512130 4.248104 3.509707 7.323558 25 C 5.516686 7.707572 2.867414 4.831875 6.624746 26 C 4.029916 4.367324 4.424534 11.343391 4.657602 27 C 4.405120 4.470041 5.182396 11.512824 4.780402 28 C 5.492104 5.049196 6.531707 12.827144 5.631179 29 C 6.183711 5.512578 7.205238 13.915926 6.307457 30 C 5.923190 5.425265 6.685441 13.785938 6.214374 31 C 4.914950 4.873029 5.359981 12.565630 5.439399 32 H 2.099875 2.149909 6.339071 9.630572 1.081780 33 H 3.230547 2.148194 6.152333 12.270762 3.145011 34 H 3.233822 5.008834 1.918665 8.161370 4.367764 35 H 5.082274 6.128906 3.320838 10.942391 6.139608 36 H 6.881000 8.917281 3.349076 7.712243 8.181613 37 H 6.897200 9.108625 4.071669 5.633649 8.099650 38 H 8.084188 10.316613 5.833857 3.489413 9.120619 39 H 6.609840 8.654915 4.888184 3.492787 7.460679 40 H 5.103460 7.185805 2.519622 5.646647 6.187462 41 H 4.193211 4.530804 4.925962 10.705745 4.579142 42 H 7.131761 6.238981 8.278720 14.917997 7.133578 43 H 6.719501 6.099586 7.445999 14.697897 6.984767 44 H 3.257112 3.959037 4.083497 10.970533 4.115810 45 H 2.513531 4.184655 2.758889 9.213847 3.743955 46 H 5.629800 6.947294 2.986557 9.629685 6.653498 47 H 6.630697 7.912297 3.468105 10.536601 7.734313 48 H 6.079518 6.931704 4.176628 11.319183 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519398 1.503142 2.479291 17 C 7.204865 4.782274 4.812770 3.912265 4.670023 18 C 6.663252 4.379517 4.266004 3.667916 4.343603 19 C 10.363282 8.961949 8.923803 8.915196 9.256445 20 C 7.376894 5.359681 5.278817 4.930376 5.474306 21 C 8.370742 6.405242 6.525345 6.142856 6.763745 22 C 9.248902 7.484393 7.591489 7.340468 7.878834 23 C 9.245326 7.672716 7.624177 7.538423 7.927538 24 C 8.354842 6.826150 6.591795 6.594008 6.867159 25 C 7.378043 5.627184 5.336121 5.232288 5.557651 26 C 3.298283 2.514117 1.523572 2.534597 2.995490 27 C 3.712755 3.581059 2.532267 3.619929 3.662258 28 C 4.377259 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080355 4.350369 5.121803 5.095514 30 C 4.360860 4.392168 3.848246 4.420254 4.636860 31 C 3.670338 3.108357 2.562046 3.123346 3.615402 32 H 3.129562 4.454551 5.212142 6.624355 7.623710 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738081 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872070 4.948581 5.669577 37 H 8.617747 6.560520 6.818324 6.309487 7.041294 38 H 10.089373 8.347549 8.554465 8.272140 8.857639 39 H 8.600582 7.281821 6.932476 7.069981 7.209782 40 H 6.823144 5.136228 4.616769 4.606908 4.785990 41 H 3.998274 3.821015 2.723477 3.860207 3.814028 42 H 5.520428 6.128240 5.434207 6.172838 6.060030 43 H 5.011320 5.073066 4.697479 5.095204 5.350196 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730498 4.173622 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402183 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240982 5.751543 10.288328 6.759539 27 C 4.869351 7.232397 6.549341 10.522927 7.366385 28 C 6.123720 8.524808 7.901939 11.858110 8.746123 29 C 6.573577 8.983548 8.547986 12.907245 9.543147 30 C 5.868354 8.212473 7.959489 12.726237 9.090408 31 C 4.526731 6.850622 6.606919 11.485195 7.761883 32 H 6.755057 7.924996 7.037808 8.875320 7.129679 33 H 5.723046 7.621166 7.213009 11.279477 8.074447 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863651 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886712 7.129848 6.270825 9.758846 6.901168 42 H 7.638100 10.050519 9.624706 13.925192 10.613752 43 H 6.513480 8.772834 8.661211 13.620065 9.866843 44 H 3.380945 5.136992 5.004854 9.877483 6.125030 45 H 2.551098 3.918057 3.530350 8.123078 4.475493 46 H 2.764024 4.794090 4.184388 8.566097 5.079600 47 H 2.689796 4.480946 4.392633 9.427242 5.577713 48 H 3.434259 5.704082 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074310 9.028010 7.919010 6.708072 27 C 8.699078 9.606972 9.361176 8.138784 7.053640 28 C 10.081881 10.990153 10.720337 9.476309 8.415467 29 C 10.842413 11.850343 11.706967 10.517736 9.375584 30 C 10.324194 11.431948 11.451329 10.356727 9.125752 31 C 8.970243 10.101697 10.182173 9.139722 7.877104 32 H 7.909168 8.356780 8.081537 7.312730 6.805657 33 H 9.096073 10.058676 10.111659 9.203612 8.147042 34 H 5.108801 6.001966 5.846328 4.728032 3.535700 35 H 6.800748 8.070122 8.398168 7.541141 6.166370 36 H 2.928611 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251540 9.044785 8.667693 7.393284 6.409448 42 H 11.919866 12.916827 12.744686 11.534956 10.414683 43 H 11.054081 12.214048 12.316565 11.267971 10.004385 44 H 7.091777 8.249182 8.559226 7.780409 6.544204 45 H 5.418980 6.519023 6.815090 6.093755 4.902941 46 H 6.434927 7.421301 7.300133 6.144281 4.914798 47 H 6.773286 7.928652 8.083770 7.120473 5.809602 48 H 7.826723 8.928721 8.928246 7.816242 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615752 6.440144 7.206156 7.217673 33 H 3.136269 3.644281 4.052979 4.054662 3.593208 34 H 3.193805 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038472 4.995553 5.051510 4.098464 36 H 7.294992 8.308514 9.595732 10.023719 9.207847 37 H 8.336910 9.143974 10.513560 11.160281 10.517656 38 H 10.053602 10.631726 12.017033 12.847770 12.383286 39 H 8.141670 8.176618 9.460149 10.594222 10.575111 40 H 5.886778 6.115938 7.455479 8.464819 8.307004 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978562 4.044922 45 H 3.459632 4.486918 5.711447 6.133839 5.429303 46 H 3.321231 3.652122 4.734626 5.440583 5.223458 47 H 4.004870 4.723965 5.637172 5.958863 5.405155 48 H 2.663112 3.187375 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948876 0.000000 35 H 2.827371 7.117696 4.776945 3.481402 0.000000 36 H 7.848137 8.728331 8.546224 5.224234 5.204019 37 H 9.140581 8.371185 9.278401 5.638628 6.814375 38 H 11.037122 9.115530 10.903097 7.026478 8.939479 39 H 9.435244 7.361163 9.473807 5.014761 8.079271 40 H 7.117523 6.436856 7.552843 2.747199 5.623711 41 H 3.368710 5.271354 4.201153 3.168956 4.519356 42 H 3.389585 7.988522 4.821682 6.929529 6.058657 43 H 2.135534 8.008338 4.105457 6.553392 4.570348 44 H 2.801731 5.152644 2.686786 3.638923 2.562764 45 H 4.102389 4.592399 3.791105 2.551827 3.022910 46 H 4.247163 7.396649 6.232325 2.647494 3.061983 47 H 4.426494 8.581571 6.823096 3.881607 2.514064 48 H 3.065147 7.872430 5.721164 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306546 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206866 8.807367 10.091276 7.329124 5.426665 42 H 11.086756 12.243479 13.919510 11.570081 9.483820 43 H 9.718839 11.164180 13.134068 11.538730 9.227535 44 H 6.028013 7.105951 9.058818 8.293854 6.098465 45 H 4.823546 5.523799 7.339840 6.663866 4.587472 46 H 5.805569 6.870565 8.446508 6.371692 4.036156 47 H 5.371646 6.958656 8.857617 7.540014 5.153679 48 H 6.700747 8.106606 9.918251 8.081835 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978334 4.523605 0.000000 45 H 4.562915 7.192733 6.079795 1.772981 0.000000 46 H 3.491013 6.396253 6.058946 4.762474 4.400701 47 H 4.892259 6.873382 5.985401 4.909550 4.820879 48 H 3.550008 5.132242 4.546221 4.414333 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897500384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2353 1317. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000000210 -0.000000134 2 9 -0.000000003 0.000000639 0.000000257 3 9 0.000000175 0.000001001 0.000000304 4 8 0.000000077 0.000000327 -0.000000455 5 7 -0.000000022 -0.000000060 0.000000447 6 7 -0.000000038 -0.000000047 0.000000679 7 7 0.000000042 0.000000125 0.000000819 8 7 0.000000013 -0.000000164 -0.000000320 9 7 -0.000000405 -0.000001259 -0.000000648 10 6 0.000000171 -0.000000152 0.000000573 11 6 0.000000211 0.000000263 0.000000882 12 6 0.000000237 0.000000143 0.000000294 13 6 0.000000072 0.000000394 0.000000206 14 6 0.000000045 0.000000072 -0.000000152 15 6 0.000000012 0.000000395 -0.000000271 16 6 -0.000000187 -0.000000061 -0.000000202 17 6 -0.000000112 -0.000000329 -0.000000443 18 6 -0.000000220 -0.000000439 -0.000000167 19 6 -0.000000394 -0.000001146 -0.000000648 20 6 -0.000000189 -0.000000563 -0.000000493 21 6 -0.000000242 -0.000000838 -0.000000442 22 6 -0.000000222 -0.000001041 -0.000000526 23 6 -0.000000341 -0.000000924 -0.000000452 24 6 -0.000000329 -0.000000671 -0.000000512 25 6 -0.000000161 -0.000000554 -0.000000387 26 6 0.000000322 0.000000405 0.000000319 27 6 0.000000171 0.000000588 0.000000219 28 6 0.000000228 0.000000910 0.000000111 29 6 0.000000344 0.000000975 0.000000458 30 6 0.000000298 0.000000876 0.000000361 31 6 0.000000198 0.000000690 0.000000074 32 1 0.000000069 -0.000000211 0.000000783 33 1 0.000000201 0.000000347 0.000000813 34 1 -0.000000021 -0.000000159 0.000000213 35 1 0.000000077 0.000000290 0.000000021 36 1 -0.000000176 -0.000000578 -0.000000417 37 1 -0.000000280 -0.000000871 -0.000000364 38 1 -0.000000361 -0.000001195 -0.000000513 39 1 -0.000000222 -0.000000663 -0.000000527 40 1 -0.000000126 -0.000000349 -0.000000434 41 1 0.000000171 0.000000487 0.000000172 42 1 0.000000346 0.000001167 0.000000482 43 1 0.000000301 0.000000978 0.000000465 44 1 0.000000131 0.000000113 0.000000461 45 1 -0.000000011 -0.000000082 0.000000291 46 1 0.000000060 0.000000367 -0.000000410 47 1 0.000000040 0.000000390 -0.000000502 48 1 0.000000115 0.000000624 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000074 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.32D-11 DEPred=-1.13D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.76197121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.000529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974930 6.691586 2 9 0 -2.003627 10.810989 2.800684 3 9 0 2.378693 9.373289 -0.043532 4 8 0 1.081965 8.428585 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112956 10.926785 5.956969 7 7 0 2.706325 12.604628 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762722 4.214047 11.975183 10 6 0 3.041600 11.794648 5.598153 11 6 0 1.484713 12.195790 4.270873 12 6 0 -0.111031 10.433428 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339802 4.376191 15 6 0 -1.360909 7.115040 3.454435 16 6 0 -1.473506 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979420 4.694997 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364940 10.059889 22 6 0 0.815824 5.791421 10.910031 23 6 0 2.015231 5.285476 10.389866 24 6 0 2.268813 5.362935 9.014385 25 6 0 1.328921 5.935791 8.172656 26 6 0 0.064171 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972503 28 6 0 1.292594 9.728448 0.660369 29 6 0 0.325423 10.512475 0.051788 30 6 0 -0.793233 10.871531 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993764 11.848186 6.108804 33 1 0 0.841418 12.589004 3.495943 34 1 0 0.910506 7.991732 5.326742 35 1 0 -2.211843 8.971959 4.139196 36 1 0 -2.733398 7.070413 8.955203 37 1 0 -1.028027 6.773308 10.479554 38 1 0 0.624578 5.739843 11.976436 39 1 0 3.197518 4.971897 8.612779 40 1 0 1.520091 5.989976 7.106785 41 1 0 1.956578 8.684922 2.416853 42 1 0 0.447565 10.832058 -0.976952 43 1 0 -1.582522 11.482809 0.372536 44 1 0 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6.328855 9.522843 4.978924 5.913615 18 C 2.540977 6.344317 8.776012 4.075626 5.330348 19 C 8.184337 11.569830 12.251682 7.980682 9.156934 20 C 3.980199 7.628679 9.475715 4.753254 6.040091 21 C 4.696307 8.719651 10.832597 6.077249 7.038120 22 C 6.070202 9.945194 11.629827 6.963825 7.947073 23 C 6.760149 10.211670 11.211517 6.766882 7.989229 24 C 6.292575 9.302962 9.906607 5.608475 7.124732 25 C 4.977726 7.983202 8.967951 4.470125 6.101121 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.417999 3.622422 2.346361 2.645974 3.656086 28 C 7.587224 4.076509 1.342097 4.031132 4.674178 29 C 7.832242 3.615248 2.350053 4.943553 5.149042 30 C 6.917971 2.342494 3.607040 4.794256 4.712976 31 C 5.597736 1.353304 4.065544 3.683143 3.682951 32 H 7.984188 6.927347 6.825307 4.780873 3.122297 33 H 6.780878 3.426222 5.023138 4.279770 2.135418 34 H 4.107567 4.777170 5.736211 0.976541 3.221734 35 H 2.841473 2.284076 6.223286 3.354712 4.114179 36 H 2.448495 7.238963 10.602544 6.042803 6.837489 37 H 4.420317 8.730390 11.362261 6.580459 7.292224 38 H 6.767612 10.808256 12.679056 7.986222 8.798247 39 H 7.118222 9.743067 9.745484 5.795163 7.449788 40 H 4.921007 7.362152 7.956824 3.617944 5.598909 41 H 6.556372 4.511177 2.589502 2.246673 3.767636 42 H 8.866003 4.503257 2.593942 5.987682 6.118054 43 H 7.358200 2.554325 4.507150 5.763672 5.444107 44 H 4.150886 2.310006 6.141866 3.358601 2.072824 45 H 3.490243 3.837744 6.765881 2.723383 2.041691 46 H 4.206338 4.649647 5.473411 2.616815 5.170675 47 H 3.463868 4.388758 6.571204 3.937270 5.953896 48 H 4.608622 3.471171 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165232 11.245984 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932374 0.000000 11 C 2.201813 1.320710 5.656394 11.324926 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296248 4.405667 2.967809 10.007291 4.286084 14 C 4.603638 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169734 10.357148 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012184 8.027276 2.305312 7.756419 7.328326 18 C 5.224957 7.352868 1.377458 6.859067 6.529219 19 C 8.230961 10.370656 6.482976 1.162281 9.083436 20 C 5.612494 7.850209 2.461055 5.390268 6.832286 21 C 6.527314 8.781610 3.730562 4.829838 7.703870 22 C 7.251713 9.502130 4.874919 3.508114 8.319186 23 C 7.175269 9.381411 5.086048 2.591316 8.147592 24 C 6.350473 8.512149 4.248104 3.509706 7.323576 25 C 5.516701 7.707593 2.867415 4.831874 6.624766 26 C 4.029905 4.367321 4.424532 11.343381 4.657591 27 C 4.405101 4.470035 5.182391 11.512808 4.780383 28 C 5.492083 5.049186 6.531703 12.827127 5.631156 29 C 6.183695 5.512566 7.205236 13.915911 6.307436 30 C 5.923180 5.425255 6.685440 13.785929 6.214361 31 C 4.914945 4.873023 5.359981 12.565623 5.439391 32 H 2.099875 2.149909 6.339077 9.630569 1.081780 33 H 3.230546 2.148194 6.152334 12.270756 3.145010 34 H 3.233822 5.008843 1.918664 8.161361 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.881000 8.917275 3.349076 7.712242 8.181612 37 H 6.897168 9.108587 4.071665 5.633649 8.099617 38 H 8.084158 10.316581 5.833854 3.489413 9.120589 39 H 6.609863 8.654949 4.888186 3.492786 7.460711 40 H 5.103494 7.185846 2.519625 5.646646 6.187502 41 H 4.193188 4.530800 4.925955 10.705726 4.579120 42 H 7.131743 6.238967 8.278718 14.917981 7.133555 43 H 6.719495 6.099577 7.446000 14.697890 6.984756 44 H 3.257115 3.959034 4.083492 10.970521 4.115810 45 H 2.513536 4.184656 2.758887 9.213836 3.743958 46 H 5.629793 6.947295 2.986556 9.629682 6.653492 47 H 6.630696 7.912299 3.468103 10.536599 7.734312 48 H 6.079513 6.931705 4.176626 11.319180 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670027 18 C 6.663248 4.379510 4.266000 3.667915 4.343604 19 C 10.363276 8.961939 8.923795 8.915193 9.256442 20 C 7.376889 5.359673 5.278811 4.930374 5.474306 21 C 8.370718 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878836 23 C 9.245321 7.672706 7.624170 7.538420 7.927536 24 C 8.354856 6.826152 6.591795 6.594006 6.867153 25 C 7.378060 5.627189 5.336123 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095516 30 C 4.360860 4.392173 3.848247 4.420257 4.636862 31 C 3.670339 3.108362 2.562048 3.123349 3.615403 32 H 3.129562 4.454551 5.212137 6.624355 7.623705 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372491 2.655412 1.921994 2.478139 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617708 6.560489 6.818305 6.309481 7.041299 38 H 10.089340 8.347522 8.554448 8.272135 8.857642 39 H 8.600610 7.281831 6.932481 7.069981 7.209774 40 H 6.823180 5.136247 4.616780 4.606910 4.785979 41 H 3.998280 3.821009 2.723474 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172841 6.060032 43 H 5.011318 5.073072 4.697481 5.095207 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058077 4.217811 2.780721 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288318 6.759533 27 C 4.869350 7.232393 6.549335 10.522912 7.366376 28 C 6.123721 8.524806 7.901935 11.858094 8.746114 29 C 6.573579 8.983549 8.547984 12.907232 9.543140 30 C 5.868357 8.212475 7.959489 12.726229 9.090405 31 C 4.526734 6.850624 6.606919 11.485189 7.761881 32 H 6.755063 7.925000 7.037812 8.875319 7.129681 33 H 5.723046 7.621154 7.213003 11.279471 8.074441 34 H 2.433736 4.182067 3.166855 7.099146 3.777693 35 H 2.118686 4.260686 4.329977 9.798063 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886710 7.129842 6.270816 9.758827 6.901155 42 H 7.638102 10.050520 9.624703 13.925177 10.613746 43 H 6.513484 8.772838 8.661212 13.620058 9.866842 44 H 3.380941 5.136981 5.004845 9.877471 6.125019 45 H 2.551099 3.918049 3.530343 8.123067 4.475484 46 H 2.764025 4.794096 4.184391 8.566094 5.079600 47 H 2.689797 4.480953 4.392636 9.427240 5.577714 48 H 3.434259 5.704085 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028002 7.919008 6.708072 27 C 8.699061 9.606954 9.361163 8.138777 7.053637 28 C 10.081865 10.990135 10.720323 9.476301 8.415463 29 C 10.842400 11.850329 11.706956 10.517731 9.375582 30 C 10.324185 11.431937 11.451322 10.356726 9.125753 31 C 8.970234 10.101688 10.182168 9.139723 7.877106 32 H 7.909151 8.356763 8.081537 7.312751 6.805680 33 H 9.096048 10.058653 10.111653 9.203625 8.147057 34 H 5.108788 6.001954 5.846320 4.728031 3.535702 35 H 6.800744 8.070118 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251520 9.044764 8.667676 7.393275 6.409441 42 H 11.919853 12.916811 12.744674 11.534949 10.414679 43 H 11.054074 12.214040 12.316560 11.267971 10.004387 44 H 7.091754 8.249161 8.559214 7.780409 6.544206 45 H 5.418956 6.519001 6.815080 6.093757 4.902946 46 H 6.434932 7.421304 7.300131 6.144274 4.914791 47 H 6.773294 7.928658 8.083769 7.120465 5.809593 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615727 6.440113 7.206129 7.217656 33 H 3.136282 3.644303 4.053001 4.054679 3.593218 34 H 3.193805 3.608971 4.993718 5.875509 5.632330 35 H 2.760742 4.038475 4.995557 5.051516 4.098469 36 H 7.294990 8.308511 9.595730 10.023721 9.207851 37 H 8.336892 9.143954 10.513540 11.160264 10.517643 38 H 10.053585 10.631705 12.017012 12.847752 12.383272 39 H 8.141673 8.176616 9.460145 10.594220 10.575113 40 H 5.886787 6.115943 7.455482 8.464823 8.307011 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978568 4.044931 45 H 3.459633 4.486915 5.711446 6.133840 5.429309 46 H 3.321229 3.652120 4.734624 5.440580 5.223456 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999034 4.948889 0.000000 35 H 2.827375 7.117697 4.776944 3.481404 0.000000 36 H 7.848140 8.728334 8.546208 5.224231 5.204020 37 H 9.140568 8.371155 9.278360 5.638611 6.814369 38 H 11.037109 9.115501 10.903063 7.026463 8.939474 39 H 9.435249 7.361199 9.473835 5.014765 8.079272 40 H 7.117532 6.436898 7.552877 2.747213 5.623713 41 H 3.368710 5.271326 4.201175 3.168949 4.519357 42 H 3.389584 7.988491 4.821698 6.929526 6.058663 43 H 2.135534 8.008323 4.105462 6.553393 4.570354 44 H 2.801739 5.152646 2.686777 3.638923 2.562764 45 H 4.102396 4.592404 3.791100 2.551828 3.022914 46 H 4.247160 7.396641 6.232335 2.647490 3.061983 47 H 4.426497 8.581569 6.823103 3.881605 2.514066 48 H 3.065146 7.872422 5.721175 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807343 10.091251 7.329120 5.426668 42 H 11.086759 12.243462 13.919492 11.570077 9.483823 43 H 9.718844 11.164169 13.134056 11.538733 9.227543 44 H 6.028002 7.105917 9.058790 8.293863 6.098480 45 H 4.823537 5.523765 7.339811 6.663876 4.587491 46 H 5.805575 6.870572 8.446512 6.371682 4.036143 47 H 5.371654 6.958670 8.857626 7.540001 5.153661 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978340 4.523616 0.000000 45 H 4.562908 7.192735 6.079803 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873388 5.985405 4.909551 4.820883 48 H 3.550014 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306483 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901089964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3142 761. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000082 -0.000000374 2 9 0.000000324 0.000000468 0.000000406 3 9 0.000000341 0.000000936 0.000000206 4 8 0.000000023 0.000000020 0.000000463 5 7 0.000000206 0.000000198 0.000000559 6 7 0.000000091 -0.000000238 0.000000401 7 7 0.000000184 0.000000107 0.000000852 8 7 -0.000000148 -0.000000185 -0.000000163 9 7 -0.000000349 -0.000001340 -0.000000598 10 6 -0.000000016 -0.000000042 0.000000897 11 6 0.000000095 0.000000110 0.000000592 12 6 -0.000000132 0.000000000 0.000000373 13 6 0.000000067 0.000000112 -0.000000001 14 6 0.000000058 0.000000405 -0.000000061 15 6 0.000000102 0.000000430 -0.000000406 16 6 0.000000063 0.000000039 -0.000000208 17 6 -0.000000153 -0.000000517 -0.000000246 18 6 -0.000000076 -0.000000351 -0.000000462 19 6 -0.000000521 -0.000000991 -0.000000715 20 6 -0.000000190 -0.000000609 -0.000000349 21 6 -0.000000246 -0.000000861 -0.000000339 22 6 -0.000000259 -0.000001058 -0.000000482 23 6 -0.000000210 -0.000001011 -0.000000546 24 6 -0.000000175 -0.000000744 -0.000000330 25 6 -0.000000179 -0.000000513 -0.000000449 26 6 -0.000000037 0.000000608 0.000000103 27 6 0.000000184 0.000000661 0.000000136 28 6 0.000000262 0.000000828 0.000000380 29 6 0.000000250 0.000001013 0.000000286 30 6 0.000000246 0.000000906 0.000000377 31 6 0.000000234 0.000000591 0.000000496 32 1 0.000000047 -0.000000203 0.000000782 33 1 0.000000193 0.000000340 0.000000752 34 1 -0.000000005 0.000000162 -0.000000320 35 1 0.000000065 0.000000321 -0.000000085 36 1 -0.000000218 -0.000000563 -0.000000397 37 1 -0.000000280 -0.000000913 -0.000000403 38 1 -0.000000376 -0.000001220 -0.000000526 39 1 -0.000000258 -0.000000621 -0.000000537 40 1 -0.000000144 -0.000000311 -0.000000405 41 1 0.000000112 0.000000555 0.000000036 42 1 0.000000340 0.000001201 0.000000393 43 1 0.000000299 0.000000993 0.000000457 44 1 0.000000055 0.000000179 0.000000377 45 1 0.000000034 -0.000000150 0.000000231 46 1 0.000000005 0.000000344 -0.000000410 47 1 0.000000023 0.000000409 -0.000000473 48 1 0.000000106 0.000000587 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001340 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000077 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= 1.96D-11 DEPred=-1.00D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.89750561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 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2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.412774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003623 10.810995 2.800693 3 9 0 2.378674 9.373277 -0.043549 4 8 0 1.081969 8.428591 4.470358 5 7 0 1.113431 11.198615 5.093698 6 7 0 2.112953 10.926795 5.956978 7 7 0 2.706343 12.604618 4.562059 8 7 0 -0.487935 7.381318 6.489935 9 7 0 3.762716 4.214040 11.975190 10 6 0 3.041602 11.794652 5.598164 11 6 0 1.484734 12.195779 4.270858 12 6 0 -0.111027 10.433435 5.112738 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351452 8.339808 4.376194 15 6 0 -1.360910 7.115044 3.454440 16 6 0 -1.473500 7.892420 5.806013 17 6 0 -2.183346 7.278046 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979416 4.694992 11.263836 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114489 6.364909 10.059889 22 6 0 0.815807 5.791388 10.910031 23 6 0 2.015229 5.285473 10.389871 24 6 0 2.268827 5.362963 9.014395 25 6 0 1.328936 5.935821 8.172665 26 6 0 0.064170 9.648491 2.730732 27 6 0 1.180763 9.295838 1.972493 28 6 0 1.292581 9.728441 0.660358 29 6 0 0.325408 10.512470 0.051781 30 6 0 -0.793242 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993761 11.848195 6.108826 33 1 0 0.841450 12.588983 3.495913 34 1 0 0.910509 7.991740 5.326743 35 1 0 -2.211839 8.971965 4.139198 36 1 0 -2.733399 7.070411 8.955201 37 1 0 -1.028055 6.773252 10.479550 38 1 0 0.624548 5.739785 11.976432 39 1 0 3.197543 4.971948 8.612793 40 1 0 1.520119 5.990028 7.106799 41 1 0 1.956573 8.684916 2.416838 42 1 0 0.447544 10.832050 -0.976961 43 1 0 -1.582532 11.482809 0.372540 44 1 0 -0.939798 11.085925 4.832627 45 1 0 -0.256295 10.108692 6.144610 46 1 0 -0.477089 6.499360 3.636594 47 1 0 -2.252748 6.509401 3.634600 48 1 0 -1.361432 7.422667 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790536 0.000000 5 N 5.437634 3.888978 5.596785 2.839467 0.000000 6 N 5.918185 5.188617 6.204059 3.084476 1.348401 7 N 7.623487 5.338846 5.635651 4.481763 2.190172 8 N 2.553851 5.260276 7.407548 2.764067 4.368707 9 N 9.343695 12.686287 13.152316 9.015062 10.156670 10 C 7.200607 5.852156 6.175067 4.054932 2.080286 11 C 6.592684 4.030837 5.232566 3.793907 1.345090 12 C 4.083428 3.011648 5.823216 2.419771 1.444008 13 C 4.031020 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002381 5.875034 2.436860 3.842295 15 C 3.713121 3.807954 5.596430 2.953837 5.048275 16 C 1.735385 4.222684 7.158880 2.932895 4.257996 17 C 1.713459 6.328851 9.522846 4.978927 5.913623 18 C 2.540977 6.344313 8.776018 4.075630 5.330354 19 C 8.184338 11.569830 12.251702 7.980690 9.156944 20 C 3.980199 7.628677 9.475726 4.753259 6.040099 21 C 4.696307 8.719658 10.832617 6.077264 7.038150 22 C 6.070202 9.945200 11.629850 6.963840 7.947101 23 C 6.760150 10.211669 11.211534 6.766890 7.989239 24 C 6.292577 9.302955 9.906616 5.608473 7.124720 25 C 4.977728 7.983193 8.967956 4.470120 6.101105 26 C 5.258972 2.373200 3.623438 2.355923 3.014538 27 C 6.417998 3.622421 2.346361 2.645980 3.656093 28 C 7.587220 4.076508 1.342097 4.031138 4.674186 29 C 7.832236 3.615248 2.350053 4.943557 5.149048 30 C 6.917965 2.342494 3.607040 4.794258 4.712978 31 C 5.597731 1.353304 4.065543 3.683143 3.682950 32 H 7.984183 6.927348 6.825353 4.780878 3.122297 33 H 6.780890 3.426224 5.023108 4.279749 2.135418 34 H 4.107566 4.777164 5.736217 0.976541 3.221729 35 H 2.841471 2.284071 6.223282 3.354712 4.114178 36 H 2.448494 7.238958 10.602546 6.042806 6.837498 37 H 4.420316 8.730404 11.362286 6.580481 7.292270 38 H 6.767611 10.808267 12.679084 7.986241 8.798287 39 H 7.118224 9.743055 9.745487 5.795153 7.449761 40 H 4.921010 7.362135 7.956818 3.617925 5.598870 41 H 6.556373 4.511176 2.589501 2.246682 3.767645 42 H 8.865997 4.503258 2.593943 5.987687 6.118061 43 H 7.358193 2.554326 4.507151 5.763674 5.444108 44 H 4.150895 2.309993 6.141865 3.358601 2.072825 45 H 3.490246 3.837730 6.765886 2.723382 2.041690 46 H 4.206331 4.649648 5.473411 2.616821 5.170676 47 H 3.463859 4.388756 6.571197 3.937273 5.953894 48 H 4.608617 3.471175 4.877804 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165243 11.245988 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932379 0.000000 11 C 2.201813 1.320710 5.656391 11.324933 2.084822 12 C 2.429451 3.599286 3.369591 10.038925 3.468086 13 C 3.296253 4.405665 2.967812 10.007300 4.286088 14 C 4.603638 5.889724 2.476342 10.045966 5.720846 15 C 5.732352 6.921328 3.169735 10.357150 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012184 8.027282 2.305312 7.756420 7.328326 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230970 10.370659 6.482978 1.162281 9.083440 20 C 5.612498 7.850211 2.461056 5.390269 6.832287 21 C 6.527340 8.781639 3.730565 4.829838 7.703895 22 C 7.251739 9.502156 4.874922 3.508114 8.319211 23 C 7.175277 9.381413 5.086049 2.591316 8.147595 24 C 6.350458 8.512125 4.248104 3.509707 7.323554 25 C 5.516682 7.707567 2.867414 4.831874 6.624741 26 C 4.029918 4.367325 4.424535 11.343391 4.657604 27 C 4.405125 4.470042 5.182396 11.512824 4.780406 28 C 5.492108 5.049197 6.531707 12.827144 5.631184 29 C 6.183715 5.512580 7.205238 13.915926 6.307461 30 C 5.923192 5.425266 6.685441 13.785939 6.214377 31 C 4.914952 4.873030 5.359981 12.565630 5.439401 32 H 2.099875 2.149909 6.339071 9.630573 1.081780 33 H 3.230547 2.148194 6.152333 12.270762 3.145011 34 H 3.233824 5.008833 1.918665 8.161370 4.367765 35 H 5.082274 6.128906 3.320838 10.942391 6.139608 36 H 6.881000 8.917283 3.349076 7.712243 8.181613 37 H 6.897210 9.108636 4.071671 5.633648 8.099661 38 H 8.084197 10.316623 5.833857 3.489412 9.120628 39 H 6.609833 8.654905 4.888183 3.492787 7.460670 40 H 5.103450 7.185793 2.519621 5.646646 6.187451 41 H 4.193217 4.530805 4.925962 10.705745 4.579146 42 H 7.131765 6.238983 8.278720 14.917997 7.133583 43 H 6.719503 6.099588 7.445999 14.697897 6.984770 44 H 3.257111 3.959037 4.083499 10.970536 4.115810 45 H 2.513530 4.184655 2.758890 9.213850 3.743954 46 H 5.629802 6.947294 2.986557 9.629684 6.653499 47 H 6.630698 7.912297 3.468104 10.536600 7.734314 48 H 6.079520 6.931704 4.176628 11.319182 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880314 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204867 4.782275 4.812770 3.912265 4.670022 18 C 6.663253 4.379519 4.266004 3.667916 4.343602 19 C 10.363283 8.961951 8.923804 8.915196 9.256444 20 C 7.376895 5.359684 5.278817 4.930376 5.474306 21 C 8.370749 6.405249 6.525348 6.142857 6.763743 22 C 9.248909 7.484399 7.591492 7.340469 7.878833 23 C 9.245327 7.672718 7.624178 7.538423 7.927538 24 C 8.354838 6.826149 6.591794 6.594007 6.867159 25 C 7.378039 5.627182 5.336119 5.232288 5.557652 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712753 3.581060 2.532267 3.619929 3.662257 28 C 4.377258 4.721316 3.806760 4.767247 4.655937 29 C 4.688088 5.080355 4.350369 5.121802 5.095513 30 C 4.360860 4.392168 3.848246 4.420253 4.636859 31 C 3.670338 3.108356 2.562046 3.123346 3.615401 32 H 3.129562 4.454551 5.212143 6.624356 7.623711 33 H 1.081186 2.857923 3.577784 4.862015 5.900518 34 H 4.372479 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738080 2.167708 1.093643 2.154328 36 H 8.124353 5.740321 5.872070 4.948581 5.669576 37 H 8.617759 6.560530 6.818329 6.309488 7.041292 38 H 10.089383 8.347557 8.554469 8.272141 8.857637 39 H 8.600573 7.281817 6.932473 7.069980 7.209783 40 H 6.823134 5.136222 4.616764 4.606907 4.785992 41 H 3.998272 3.821016 2.723477 3.860207 3.814027 42 H 5.520428 6.128240 5.434207 6.172837 6.060028 43 H 5.011320 5.073066 4.697479 5.095203 5.350196 44 H 2.725017 1.091360 2.188058 2.814062 4.224290 45 H 3.301222 1.091477 2.176543 2.730497 4.173622 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026442 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751543 10.288328 6.759539 27 C 4.869350 7.232397 6.549341 10.522927 7.366386 28 C 6.123720 8.524808 7.901939 11.858110 8.746123 29 C 6.573577 8.983548 8.547986 12.907245 9.543147 30 C 5.868354 8.212473 7.959489 12.726237 9.090409 31 C 4.526731 6.850623 6.606919 11.485195 7.761884 32 H 6.755057 7.924996 7.037808 8.875321 7.129679 33 H 5.723046 7.621169 7.213011 11.279478 8.074449 34 H 2.433734 4.182069 3.166858 7.099155 3.777699 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886712 7.129848 6.270825 9.758846 6.901168 42 H 7.638100 10.050519 9.624706 13.925192 10.613752 43 H 6.513480 8.772834 8.661211 13.620065 9.866844 44 H 3.380946 5.136995 5.004856 9.877485 6.125032 45 H 2.551098 3.918059 3.530352 8.123081 4.475496 46 H 2.764024 4.794089 4.184388 8.566095 5.079599 47 H 2.689796 4.480944 4.392632 9.427241 5.577712 48 H 3.434259 5.704081 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033080 9.074312 9.028011 7.919008 6.708070 27 C 8.699080 9.606974 9.361176 8.138782 7.053638 28 C 10.081883 10.990155 10.720337 9.476307 8.415465 29 C 10.842416 11.850346 11.706968 10.517734 9.375582 30 C 10.324197 11.431951 11.451329 10.356726 9.125750 31 C 8.970246 10.101700 10.182174 9.139721 7.877102 32 H 7.909174 8.356786 8.081538 7.312726 6.805651 33 H 9.096081 10.058683 10.111660 9.203608 8.147037 34 H 5.108803 6.001968 5.846328 4.728030 3.535698 35 H 6.800749 8.070123 8.398168 7.541140 6.166370 36 H 2.928610 4.249014 5.271978 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251542 9.044787 8.667693 7.393282 6.409446 42 H 11.919869 12.916829 12.744686 11.534954 10.414681 43 H 11.054084 12.214051 12.316566 11.267970 10.004384 44 H 7.091783 8.249188 8.559228 7.780408 6.544202 45 H 5.418987 6.519030 6.815093 6.093754 4.902939 46 H 6.434926 7.421299 7.300131 6.144281 4.914798 47 H 6.773284 7.928649 8.083769 7.120474 5.809604 48 H 7.826722 8.928720 8.928245 7.816242 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629556 5.615758 6.440151 7.206162 7.217677 33 H 3.136265 3.644276 4.052974 4.054658 3.593205 34 H 3.193805 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038472 4.995552 5.051510 4.098464 36 H 7.294992 8.308514 9.595731 10.023719 9.207848 37 H 8.336915 9.143978 10.513564 11.160285 10.517661 38 H 10.053605 10.631730 12.017037 12.847774 12.383290 39 H 8.141667 8.176614 9.460145 10.594219 10.575108 40 H 5.886774 6.115933 7.455475 8.464814 8.307000 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922815 4.978562 4.044922 45 H 3.459632 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637170 5.958862 5.405154 48 H 2.663112 3.187374 3.925204 4.234866 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431993 4.999034 4.948874 0.000000 35 H 2.827371 7.117696 4.776945 3.481402 0.000000 36 H 7.848138 8.728330 8.546227 5.224234 5.204019 37 H 9.140587 8.371195 9.278413 5.638632 6.814378 38 H 11.037126 9.115539 10.903107 7.026481 8.939480 39 H 9.435241 7.361154 9.473799 5.014758 8.079270 40 H 7.117519 6.436844 7.552833 2.747194 5.623709 41 H 3.368710 5.271361 4.201148 3.168957 4.519355 42 H 3.389585 7.988528 4.821678 6.929529 6.058656 43 H 2.135534 8.008341 4.105456 6.553392 4.570348 44 H 2.801731 5.152644 2.686788 3.638924 2.562764 45 H 4.102389 4.592398 3.791106 2.551827 3.022909 46 H 4.247162 7.396651 6.232322 2.647494 3.061983 47 H 4.426493 8.581573 6.823094 3.881607 2.514064 48 H 3.065146 7.872433 5.721161 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.708950 2.457601 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206866 8.807371 10.091279 7.329120 5.426660 42 H 11.086756 12.243483 13.919514 11.570077 9.483816 43 H 9.718839 11.164185 13.134072 11.538727 9.227531 44 H 6.028016 7.105961 9.058826 8.293851 6.098460 45 H 4.823548 5.523810 7.339848 6.663862 4.587466 46 H 5.805567 6.870562 8.446505 6.371692 4.036159 47 H 5.371644 6.958652 8.857613 7.540016 5.153682 48 H 6.700746 8.106605 9.918250 8.081835 5.696879 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978334 4.523605 0.000000 45 H 4.562916 7.192733 6.079795 1.772981 0.000000 46 H 3.491012 6.396251 6.058945 4.762475 4.400701 47 H 4.892258 6.873381 5.985400 4.909550 4.820879 48 H 3.550007 5.132241 4.546220 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897030208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000028 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2003 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000228 -0.000000081 2 9 0.000000006 0.000000637 0.000000231 3 9 0.000000183 0.000001002 0.000000298 4 8 0.000000086 0.000000328 -0.000000509 5 7 -0.000000088 -0.000000123 0.000000469 6 7 0.000000003 -0.000000007 0.000000707 7 7 0.000000072 0.000000102 0.000000874 8 7 0.000000032 -0.000000142 -0.000000377 9 7 -0.000000444 -0.000001232 -0.000000682 10 6 0.000000167 -0.000000160 0.000000515 11 6 0.000000224 0.000000292 0.000000897 12 6 0.000000300 0.000000140 0.000000275 13 6 0.000000095 0.000000416 0.000000232 14 6 0.000000045 0.000000041 -0.000000169 15 6 0.000000001 0.000000393 -0.000000254 16 6 -0.000000160 -0.000000094 -0.000000179 17 6 -0.000000164 -0.000000294 -0.000000478 18 6 -0.000000241 -0.000000457 -0.000000141 19 6 -0.000000251 -0.000001242 -0.000000528 20 6 -0.000000201 -0.000000559 -0.000000447 21 6 -0.000000285 -0.000000816 -0.000000477 22 6 -0.000000308 -0.000000999 -0.000000517 23 6 -0.000000349 -0.000000917 -0.000000437 24 6 -0.000000320 -0.000000658 -0.000000623 25 6 -0.000000148 -0.000000554 -0.000000425 26 6 0.000000345 0.000000406 0.000000297 27 6 0.000000186 0.000000573 0.000000216 28 6 0.000000216 0.000000905 0.000000128 29 6 0.000000345 0.000000982 0.000000462 30 6 0.000000290 0.000000866 0.000000394 31 6 0.000000149 0.000000722 0.000000045 32 1 0.000000046 -0.000000215 0.000000771 33 1 0.000000175 0.000000365 0.000000786 34 1 -0.000000027 -0.000000171 0.000000246 35 1 0.000000078 0.000000300 0.000000022 36 1 -0.000000160 -0.000000583 -0.000000414 37 1 -0.000000260 -0.000000872 -0.000000372 38 1 -0.000000358 -0.000001196 -0.000000484 39 1 -0.000000207 -0.000000674 -0.000000524 40 1 -0.000000130 -0.000000351 -0.000000433 41 1 0.000000167 0.000000490 0.000000179 42 1 0.000000352 0.000001168 0.000000475 43 1 0.000000301 0.000000977 0.000000467 44 1 0.000000120 0.000000117 0.000000452 45 1 -0.000000021 -0.000000069 0.000000315 46 1 0.000000066 0.000000374 -0.000000409 47 1 0.000000044 0.000000389 -0.000000505 48 1 0.000000117 0.000000627 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000465 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 0.000000082 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.86D-11 DEPred=-1.41D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.72817441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 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0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00002 0.00002 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 -0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03480 -0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 0.00000 0.00000 0.00001 0.00001 -1.13500 D33 3.04758 -0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99498 0.00000 0.00000 0.00001 0.00001 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05005 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03367 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00001 -0.00001 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00001 -0.00001 -3.13927 D50 2.06729 -0.00000 0.00000 -0.00001 -0.00001 2.06729 D51 -1.05776 -0.00000 0.00000 -0.00001 -0.00001 -1.05777 D52 -2.11310 0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 -0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 -0.00000 0.00000 -0.00000 -0.00000 3.10116 D56 -1.09039 -0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96334 0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08518 D61 -1.10253 0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98909 0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77276 D66 1.34190 0.00000 0.00000 -0.00000 -0.00000 1.34190 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30123 D68 -2.86730 0.00000 0.00000 0.00000 0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87533 -0.00000 0.00000 -0.00002 -0.00002 2.87531 D74 -0.26785 -0.00000 0.00000 -0.00002 -0.00002 -0.26788 D75 -0.28249 -0.00000 0.00000 -0.00002 -0.00002 -0.28251 D76 2.85751 -0.00000 0.00000 -0.00002 -0.00002 2.85749 D77 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03083 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00735 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.431680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974930 6.691587 2 9 0 -2.003627 10.810990 2.800684 3 9 0 2.378693 9.373288 -0.043531 4 8 0 1.081965 8.428585 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112956 10.926784 5.956969 7 7 0 2.706325 12.604627 4.562065 8 7 0 -0.487940 7.381311 6.489931 9 7 0 3.762722 4.214047 11.975183 10 6 0 3.041600 11.794647 5.598154 11 6 0 1.484714 12.195790 4.270873 12 6 0 -0.111031 10.433428 5.112744 13 6 0 -0.055896 9.193765 4.179900 14 6 0 -1.351456 8.339803 4.376191 15 6 0 -1.360910 7.115041 3.454435 16 6 0 -1.473507 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979421 4.694998 11.263829 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114474 6.364939 10.059889 22 6 0 0.815824 5.791420 10.910031 23 6 0 2.015231 5.285477 10.389866 24 6 0 2.268813 5.362937 9.014384 25 6 0 1.328921 5.935793 8.172656 26 6 0 0.064170 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972503 28 6 0 1.292595 9.728447 0.660369 29 6 0 0.325424 10.512475 0.051788 30 6 0 -0.793232 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993764 11.848185 6.108805 33 1 0 0.841419 12.589003 3.495943 34 1 0 0.910505 7.991732 5.326743 35 1 0 -2.211843 8.971959 4.139196 36 1 0 -2.733398 7.070413 8.955204 37 1 0 -1.028028 6.773306 10.479554 38 1 0 0.624578 5.739841 11.976435 39 1 0 3.197519 4.971899 8.612779 40 1 0 1.520092 5.989978 7.106785 41 1 0 1.956578 8.684922 2.416853 42 1 0 0.447566 10.832057 -0.976952 43 1 0 -1.582521 11.482808 0.372535 44 1 0 -0.939804 11.085917 4.832636 45 1 0 -0.256298 10.108683 6.144616 46 1 0 -0.477086 6.499360 3.636589 47 1 0 -2.252746 6.509393 3.634593 48 1 0 -1.361432 7.422666 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790529 0.000000 5 N 5.437631 3.888984 5.596776 2.839472 0.000000 6 N 5.918190 5.188623 6.204029 3.084470 1.348401 7 N 7.623484 5.338844 5.635637 4.481772 2.190172 8 N 2.553851 5.260280 7.407542 2.764065 4.368708 9 N 9.343694 12.686286 13.152292 9.015053 10.156658 10 C 7.200610 5.852157 6.175033 4.054931 2.080287 11 C 6.592677 4.030838 5.232571 3.793920 1.345090 12 C 4.083424 3.011660 5.823212 2.419772 1.444008 13 C 4.031019 2.882934 4.878199 1.401640 2.494345 14 C 2.844879 3.002385 5.875037 2.436860 3.842298 15 C 3.713128 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222690 7.158880 2.932896 4.257998 17 C 1.713459 6.328855 9.522843 4.978924 5.913615 18 C 2.540977 6.344317 8.776012 4.075626 5.330348 19 C 8.184337 11.569830 12.251681 7.980681 9.156932 20 C 3.980199 7.628680 9.475714 4.753253 6.040090 21 C 4.696307 8.719652 10.832596 6.077249 7.038120 22 C 6.070202 9.945194 11.629826 6.963825 7.947073 23 C 6.760149 10.211670 11.211515 6.766882 7.989228 24 C 6.292575 9.302962 9.906605 5.608474 7.124730 25 C 4.977726 7.983201 8.967950 4.470124 6.101119 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645974 3.656086 28 C 7.587224 4.076509 1.342097 4.031132 4.674178 29 C 7.832242 3.615248 2.350053 4.943552 5.149042 30 C 6.917972 2.342494 3.607040 4.794256 4.712976 31 C 5.597736 1.353304 4.065544 3.683143 3.682951 32 H 7.984188 6.927348 6.825306 4.780873 3.122297 33 H 6.780878 3.426223 5.023137 4.279769 2.135418 34 H 4.107567 4.777170 5.736211 0.976542 3.221734 35 H 2.841473 2.284076 6.223286 3.354712 4.114179 36 H 2.448494 7.238963 10.602544 6.042802 6.837489 37 H 4.420317 8.730391 11.362261 6.580460 7.292225 38 H 6.767612 10.808257 12.679055 7.986222 8.798247 39 H 7.118222 9.743066 9.745481 5.795161 7.449786 40 H 4.921007 7.362151 7.956822 3.617943 5.598907 41 H 6.556371 4.511177 2.589502 2.246673 3.767636 42 H 8.866003 4.503257 2.593942 5.987682 6.118055 43 H 7.358201 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310007 6.141866 3.358601 2.072824 45 H 3.490243 3.837744 6.765881 2.723383 2.041691 46 H 4.206339 4.649647 5.473410 2.616815 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608622 3.471171 4.877813 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165231 11.245982 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932372 0.000000 11 C 2.201813 1.320710 5.656393 11.324924 2.084822 12 C 2.429452 3.599285 3.369588 10.038911 3.468086 13 C 3.296248 4.405667 2.967809 10.007290 4.286084 14 C 4.603639 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169733 10.357148 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971334 17 C 6.012184 8.027276 2.305312 7.756420 7.328325 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230959 10.370654 6.482976 1.162281 9.083434 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527314 8.781611 3.730562 4.829838 7.703870 22 C 7.251713 9.502129 4.874919 3.508114 8.319186 23 C 7.175268 9.381409 5.086048 2.591316 8.147591 24 C 6.350471 8.512147 4.248104 3.509706 7.323573 25 C 5.516699 7.707591 2.867415 4.831874 6.624764 26 C 4.029906 4.367320 4.424532 11.343380 4.657591 27 C 4.405101 4.470035 5.182391 11.512807 4.780383 28 C 5.492083 5.049185 6.531703 12.827125 5.631156 29 C 6.183695 5.512566 7.205236 13.915910 6.307436 30 C 5.923181 5.425255 6.685440 13.785928 6.214361 31 C 4.914946 4.873024 5.359981 12.565622 5.439391 32 H 2.099875 2.149909 6.339077 9.630567 1.081780 33 H 3.230547 2.148194 6.152334 12.270754 3.145010 34 H 3.233822 5.008843 1.918663 8.161360 4.367767 35 H 5.082276 6.128905 3.320837 10.942388 6.139608 36 H 6.881000 8.917275 3.349076 7.712242 8.181612 37 H 6.897169 9.108588 4.071665 5.633649 8.099618 38 H 8.084158 10.316581 5.833854 3.489413 9.120589 39 H 6.609860 8.654946 4.888185 3.492786 7.460708 40 H 5.103491 7.185843 2.519625 5.646646 6.187499 41 H 4.193188 4.530800 4.925954 10.705724 4.579120 42 H 7.131744 6.238967 8.278718 14.917980 7.133555 43 H 6.719495 6.099577 7.446000 14.697889 6.984757 44 H 3.257115 3.959034 4.083492 10.970521 4.115810 45 H 2.513536 4.184656 2.758887 9.213835 3.743959 46 H 5.629793 6.947294 2.986556 9.629682 6.653492 47 H 6.630696 7.912299 3.468103 10.536599 7.734312 48 H 6.079514 6.931704 4.176626 11.319180 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880319 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670027 18 C 6.663248 4.379510 4.266000 3.667915 4.343604 19 C 10.363275 8.961938 8.923794 8.915193 9.256442 20 C 7.376889 5.359672 5.278810 4.930374 5.474306 21 C 8.370718 6.405221 6.525332 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245320 7.672705 7.624169 7.538420 7.927536 24 C 8.354854 6.826151 6.591794 6.594006 6.867153 25 C 7.378058 5.627188 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095516 30 C 4.360860 4.392173 3.848247 4.420257 4.636861 31 C 3.670339 3.108362 2.562049 3.123349 3.615402 32 H 3.129562 4.454551 5.212137 6.624355 7.623704 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372491 2.655412 1.921994 2.478139 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617709 6.560490 6.818306 6.309481 7.041299 38 H 10.089340 8.347522 8.554448 8.272135 8.857642 39 H 8.600607 7.281830 6.932479 7.069980 7.209774 40 H 6.823177 5.136245 4.616779 4.606909 4.785980 41 H 3.998280 3.821009 2.723474 3.860207 3.814030 42 H 5.520427 6.128241 5.434207 6.172841 6.060032 43 H 5.011319 5.073072 4.697481 5.095207 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288318 6.759533 27 C 4.869350 7.232393 6.549335 10.522911 7.366375 28 C 6.123721 8.524806 7.901934 11.858093 8.746113 29 C 6.573579 8.983549 8.547984 12.907231 9.543140 30 C 5.868357 8.212476 7.959489 12.726228 9.090405 31 C 4.526734 6.850624 6.606919 11.485188 7.761881 32 H 6.755063 7.924999 7.037812 8.875317 7.129680 33 H 5.723046 7.621154 7.213003 11.279470 8.074441 34 H 2.433736 4.182066 3.166854 7.099146 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738458 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886709 7.129842 6.270816 9.758826 6.901154 42 H 7.638102 10.050520 9.624703 13.925176 10.613745 43 H 6.513484 8.772838 8.661213 13.620058 9.866842 44 H 3.380942 5.136982 5.004845 9.877471 6.125019 45 H 2.551099 3.918049 3.530343 8.123066 4.475484 46 H 2.764025 4.794096 4.184391 8.566094 5.079600 47 H 2.689797 4.480953 4.392636 9.427240 5.577714 48 H 3.434259 5.704085 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028002 7.919007 6.708071 27 C 8.699061 9.606954 9.361162 8.138776 7.053635 28 C 10.081865 10.990135 10.720322 9.476299 8.415462 29 C 10.842400 11.850328 11.706955 10.517729 9.375581 30 C 10.324185 11.431937 11.451321 10.356725 9.125752 31 C 8.970235 10.101688 10.182168 9.139722 7.877106 32 H 7.909151 8.356763 8.081535 7.312749 6.805678 33 H 9.096048 10.058653 10.111652 9.203624 8.147055 34 H 5.108788 6.001953 5.846320 4.728030 3.535701 35 H 6.800744 8.070118 8.398165 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251519 9.044763 8.667675 7.393273 6.409440 42 H 11.919853 12.916811 12.744673 11.534948 10.414678 43 H 11.054075 12.214040 12.316560 11.267970 10.004387 44 H 7.091754 8.249161 8.559214 7.780408 6.544205 45 H 5.418957 6.519001 6.815079 6.093756 4.902945 46 H 6.434931 7.421304 7.300131 6.144274 4.914791 47 H 6.773294 7.928657 8.083768 7.120465 5.809593 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615727 6.440113 7.206129 7.217656 33 H 3.136282 3.644302 4.053001 4.054678 3.593218 34 H 3.193805 3.608971 4.993717 5.875509 5.632330 35 H 2.760742 4.038475 4.995557 5.051516 4.098469 36 H 7.294990 8.308511 9.595730 10.023721 9.207851 37 H 8.336893 9.143954 10.513541 11.160265 10.517643 38 H 10.053585 10.631705 12.017012 12.847752 12.383272 39 H 8.141672 8.176614 9.460143 10.594219 10.575112 40 H 5.886786 6.115941 7.455481 8.464821 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978568 4.044931 45 H 3.459633 4.486915 5.711446 6.133840 5.429309 46 H 3.321228 3.652120 4.734623 5.440580 5.223455 47 H 4.004872 4.723968 5.637176 5.958868 5.405159 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999034 4.948889 0.000000 35 H 2.827376 7.117697 4.776944 3.481404 0.000000 36 H 7.848140 8.728333 8.546209 5.224231 5.204020 37 H 9.140569 8.371155 9.278361 5.638611 6.814370 38 H 11.037110 9.115501 10.903063 7.026463 8.939474 39 H 9.435247 7.361195 9.473832 5.014764 8.079271 40 H 7.117531 6.436895 7.552875 2.747211 5.623712 41 H 3.368710 5.271325 4.201174 3.168949 4.519357 42 H 3.389584 7.988491 4.821697 6.929526 6.058663 43 H 2.135534 8.008324 4.105463 6.553393 4.570355 44 H 2.801740 5.152646 2.686777 3.638924 2.562764 45 H 4.102396 4.592404 3.791100 2.551828 3.022914 46 H 4.247160 7.396640 6.232334 2.647490 3.061983 47 H 4.426497 8.581568 6.823103 3.881605 2.514066 48 H 3.065146 7.872422 5.721175 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807343 10.091250 7.329117 5.426666 42 H 11.086759 12.243463 13.919492 11.570075 9.483821 43 H 9.718845 11.164170 13.134057 11.538732 9.227541 44 H 6.028003 7.105919 9.058790 8.293861 6.098478 45 H 4.823537 5.523766 7.339811 6.663874 4.587490 46 H 5.805575 6.870571 8.446512 6.371682 4.036144 47 H 5.371654 6.958669 8.857626 7.540001 5.153661 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978340 4.523616 0.000000 45 H 4.562908 7.192735 6.079803 1.772981 0.000000 46 H 3.491010 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873388 5.985405 4.909551 4.820883 48 H 3.550014 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901388486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000028 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000053 -0.000000442 2 9 0.000000374 0.000000448 0.000000389 3 9 0.000000373 0.000000927 0.000000180 4 8 -0.000000018 -0.000000013 0.000000572 5 7 0.000000281 0.000000210 0.000000623 6 7 0.000000059 -0.000000229 0.000000305 7 7 0.000000248 0.000000154 0.000000828 8 7 -0.000000271 -0.000000164 -0.000000140 9 7 -0.000000398 -0.000001311 -0.000000644 10 6 -0.000000050 -0.000000079 0.000000976 11 6 0.000000003 0.000000058 0.000000563 12 6 -0.000000164 0.000000010 0.000000397 13 6 0.000000051 0.000000091 -0.000000044 14 6 0.000000027 0.000000445 -0.000000029 15 6 0.000000114 0.000000432 -0.000000420 16 6 0.000000195 0.000000020 -0.000000186 17 6 -0.000000132 -0.000000543 -0.000000196 18 6 0.000000041 -0.000000351 -0.000000551 19 6 -0.000000233 -0.000001166 -0.000000446 20 6 -0.000000198 -0.000000620 -0.000000332 21 6 -0.000000253 -0.000000847 -0.000000413 22 6 -0.000000440 -0.000000983 -0.000000412 23 6 -0.000000314 -0.000000948 -0.000000660 24 6 -0.000000150 -0.000000725 -0.000000524 25 6 -0.000000259 -0.000000474 -0.000000456 26 6 -0.000000031 0.000000620 0.000000057 27 6 0.000000126 0.000000681 0.000000180 28 6 0.000000287 0.000000797 0.000000442 29 6 0.000000241 0.000001028 0.000000236 30 6 0.000000208 0.000000919 0.000000402 31 6 0.000000252 0.000000554 0.000000598 32 1 0.000000064 -0.000000194 0.000000786 33 1 0.000000201 0.000000344 0.000000750 34 1 0.000000023 0.000000203 -0.000000408 35 1 0.000000072 0.000000307 -0.000000089 36 1 -0.000000238 -0.000000567 -0.000000372 37 1 -0.000000271 -0.000000923 -0.000000394 38 1 -0.000000356 -0.000001237 -0.000000484 39 1 -0.000000219 -0.000000640 -0.000000523 40 1 -0.000000138 -0.000000314 -0.000000375 41 1 0.000000107 0.000000565 0.000000014 42 1 0.000000342 0.000001207 0.000000371 43 1 0.000000295 0.000001000 0.000000446 44 1 0.000000067 0.000000174 0.000000380 45 1 0.000000038 -0.000000142 0.000000203 46 1 -0.000000008 0.000000343 -0.000000415 47 1 0.000000024 0.000000408 -0.000000475 48 1 0.000000104 0.000000576 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001311 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000090 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= 4.82D-11 DEPred=-1.43D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.04945844D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.825074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974933 6.691586 2 9 0 -2.003623 10.810996 2.800694 3 9 0 2.378671 9.373275 -0.043551 4 8 0 1.081969 8.428591 4.470358 5 7 0 1.113432 11.198615 5.093697 6 7 0 2.112953 10.926795 5.956980 7 7 0 2.706346 12.604615 4.562059 8 7 0 -0.487934 7.381319 6.489936 9 7 0 3.762716 4.214040 11.975191 10 6 0 3.041603 11.794651 5.598166 11 6 0 1.484738 12.195777 4.270856 12 6 0 -0.111027 10.433436 5.112737 13 6 0 -0.055893 9.193769 4.179898 14 6 0 -1.351452 8.339809 4.376194 15 6 0 -1.360911 7.115045 3.454440 16 6 0 -1.473500 7.892420 5.806013 17 6 0 -2.183346 7.278045 8.048581 18 6 0 -0.863624 7.033495 7.768711 19 6 0 2.979416 4.694992 11.263837 20 6 0 0.123864 6.440387 8.680175 21 6 0 -0.114491 6.364904 10.059888 22 6 0 0.815804 5.791383 10.910031 23 6 0 2.015229 5.285474 10.389872 24 6 0 2.268829 5.362968 9.014396 25 6 0 1.328939 5.935826 8.172666 26 6 0 0.064169 9.648492 2.730731 27 6 0 1.180762 9.295837 1.972492 28 6 0 1.292579 9.728439 0.660356 29 6 0 0.325406 10.512469 0.051780 30 6 0 -0.793243 10.871530 0.796050 31 6 0 -0.902962 10.438554 2.106962 32 1 0 3.993761 11.848194 6.108830 33 1 0 0.841455 12.588980 3.495910 34 1 0 0.910509 7.991741 5.326743 35 1 0 -2.211839 8.971966 4.139199 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028060 6.773243 10.479549 38 1 0 0.624543 5.739777 11.976431 39 1 0 3.197548 4.971957 8.612795 40 1 0 1.520124 5.990037 7.106800 41 1 0 1.956571 8.684915 2.416837 42 1 0 0.447541 10.832048 -0.976962 43 1 0 -1.582533 11.482810 0.372540 44 1 0 -0.939797 11.085926 4.832626 45 1 0 -0.256294 10.108693 6.144610 46 1 0 -0.477090 6.499361 3.636595 47 1 0 -2.252749 6.509402 3.634601 48 1 0 -1.361433 7.422667 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240815 4.790536 0.000000 5 N 5.437635 3.888978 5.596786 2.839467 0.000000 6 N 5.918185 5.188617 6.204064 3.084476 1.348401 7 N 7.623488 5.338847 5.635652 4.481762 2.190172 8 N 2.553851 5.260276 7.407548 2.764067 4.368707 9 N 9.343696 12.686288 13.152318 9.015064 10.156670 10 C 7.200607 5.852157 6.175071 4.054932 2.080286 11 C 6.592686 4.030838 5.232565 3.793904 1.345090 12 C 4.083429 3.011647 5.823216 2.419771 1.444008 13 C 4.031021 2.882929 4.878201 1.401640 2.494345 14 C 2.844876 3.002381 5.875033 2.436860 3.842295 15 C 3.713120 3.807954 5.596429 2.953837 5.048274 16 C 1.735385 4.222684 7.158879 2.932895 4.257996 17 C 1.713459 6.328851 9.522845 4.978927 5.913624 18 C 2.540977 6.344313 8.776018 4.075630 5.330354 19 C 8.184338 11.569831 12.251704 7.980691 9.156944 20 C 3.980199 7.628677 9.475726 4.753260 6.040099 21 C 4.696306 8.719659 10.832619 6.077266 7.038153 22 C 6.070202 9.945201 11.629852 6.963842 7.947104 23 C 6.760150 10.211670 11.211535 6.766891 7.989239 24 C 6.292577 9.302954 9.906615 5.608472 7.124717 25 C 4.977728 7.983191 8.967955 4.470119 6.101101 26 C 5.258972 2.373199 3.623438 2.355923 3.014539 27 C 6.417998 3.622421 2.346361 2.645980 3.656093 28 C 7.587220 4.076508 1.342097 4.031138 4.674186 29 C 7.832236 3.615248 2.350053 4.943558 5.149049 30 C 6.917965 2.342494 3.607040 4.794258 4.712979 31 C 5.597731 1.353304 4.065543 3.683143 3.682951 32 H 7.984182 6.927349 6.825359 4.780879 3.122297 33 H 6.780893 3.426225 5.023104 4.279746 2.135418 34 H 4.107566 4.777163 5.736218 0.976541 3.221728 35 H 2.841471 2.284071 6.223281 3.354712 4.114178 36 H 2.448494 7.238958 10.602546 6.042806 6.837499 37 H 4.420316 8.730406 11.362289 6.580484 7.292277 38 H 6.767611 10.808269 12.679087 7.986244 8.798292 39 H 7.118225 9.743053 9.745485 5.795151 7.449755 40 H 4.921010 7.362132 7.956816 3.617921 5.598862 41 H 6.556373 4.511176 2.589501 2.246682 3.767645 42 H 8.865996 4.503258 2.593943 5.987687 6.118062 43 H 7.358192 2.554326 4.507151 5.763674 5.444109 44 H 4.150897 2.309992 6.141865 3.358601 2.072825 45 H 3.490248 3.837729 6.765886 2.723382 2.041690 46 H 4.206330 4.649648 5.473411 2.616822 5.170677 47 H 3.463857 4.388755 6.571197 3.937274 5.953894 48 H 4.608616 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165243 11.245986 7.628087 0.000000 10 C 1.320725 1.357187 5.721047 9.932377 0.000000 11 C 2.201813 1.320710 5.656390 11.324932 2.084822 12 C 2.429451 3.599286 3.369592 10.038926 3.468086 13 C 3.296254 4.405665 2.967812 10.007301 4.286088 14 C 4.603638 5.889724 2.476342 10.045967 5.720846 15 C 5.732353 6.921328 3.169736 10.357151 6.773212 16 C 4.700304 6.420538 1.303961 8.888599 5.971328 17 C 6.012184 8.027283 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859069 6.529217 19 C 8.230969 10.370657 6.482978 1.162281 9.083438 20 C 5.612497 7.850210 2.461056 5.390269 6.832285 21 C 6.527343 8.781642 3.730566 4.829838 7.703898 22 C 7.251742 9.502159 4.874923 3.508114 8.319213 23 C 7.175276 9.381412 5.086049 2.591316 8.147594 24 C 6.350453 8.512119 4.248104 3.509707 7.323547 25 C 5.516676 7.707561 2.867414 4.831875 6.624734 26 C 4.029920 4.367325 4.424535 11.343393 4.657606 27 C 4.405128 4.470042 5.182396 11.512825 4.780409 28 C 5.492112 5.049199 6.531707 12.827146 5.631188 29 C 6.183718 5.512583 7.205238 13.915927 6.307465 30 C 5.923194 5.425269 6.685441 13.785940 6.214380 31 C 4.914953 4.873031 5.359981 12.565631 5.439403 32 H 2.099875 2.149909 6.339069 9.630571 1.081780 33 H 3.230547 2.148194 6.152332 12.270762 3.145011 34 H 3.233824 5.008831 1.918665 8.161371 4.367764 35 H 5.082274 6.128907 3.320838 10.942392 6.139608 36 H 6.881000 8.917284 3.349076 7.712244 8.181613 37 H 6.897216 9.108643 4.071671 5.633648 8.099666 38 H 8.084201 10.316629 5.833858 3.489412 9.120633 39 H 6.609826 8.654895 4.888183 3.492787 7.460661 40 H 5.103441 7.185783 2.519620 5.646647 6.187440 41 H 4.193220 4.530805 4.925962 10.705747 4.579149 42 H 7.131769 6.238986 8.278720 14.917999 7.133587 43 H 6.719504 6.099591 7.445999 14.697899 6.984773 44 H 3.257111 3.959038 4.083499 10.970537 4.115809 45 H 2.513529 4.184655 2.758890 9.213851 3.743953 46 H 5.629803 6.947293 2.986557 9.629685 6.653500 47 H 6.630698 7.912296 3.468105 10.536601 7.734314 48 H 6.079521 6.931704 4.176628 11.319184 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880313 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204868 4.782277 4.812771 3.912264 4.670021 18 C 6.663253 4.379520 4.266005 3.667916 4.343602 19 C 10.363282 8.961953 8.923805 8.915197 9.256445 20 C 7.376895 5.359685 5.278818 4.930376 5.474306 21 C 8.370753 6.405253 6.525350 6.142858 6.763743 22 C 9.248912 7.484402 7.591494 7.340470 7.878832 23 C 9.245327 7.672720 7.624179 7.538423 7.927538 24 C 8.354833 6.826148 6.591793 6.594008 6.867160 25 C 7.378034 5.627180 5.336118 5.232287 5.557653 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581060 2.532267 3.619929 3.662257 28 C 4.377258 4.721316 3.806760 4.767247 4.655936 29 C 4.688089 5.080355 4.350369 5.121802 5.095512 30 C 4.360861 4.392168 3.848245 4.420253 4.636859 31 C 3.670338 3.108356 2.562046 3.123346 3.615401 32 H 3.129562 4.454551 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372477 2.655411 1.921993 2.478137 3.071394 35 H 4.906625 2.738080 2.167708 1.093643 2.154328 36 H 8.124355 5.740323 5.872071 4.948581 5.669575 37 H 8.617766 6.560536 6.818333 6.309489 7.041291 38 H 10.089388 8.347562 8.554472 8.272142 8.857636 39 H 8.600565 7.281814 6.932471 7.069980 7.209785 40 H 6.823125 5.136217 4.616761 4.606906 4.785994 41 H 3.998270 3.821016 2.723477 3.860207 3.814027 42 H 5.520428 6.128240 5.434207 6.172837 6.060028 43 H 5.011321 5.073065 4.697479 5.095203 5.350195 44 H 2.725017 1.091360 2.188058 2.814063 4.224290 45 H 3.301222 1.091477 2.176543 2.730497 4.173621 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227990 0.000000 21 C 4.719710 3.026441 2.501541 3.716230 1.402184 22 C 5.975472 4.403745 3.772427 2.451218 2.423271 23 C 6.322908 5.203847 4.267769 1.429035 2.798956 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240983 5.751543 10.288329 6.759540 27 C 4.869350 7.232397 6.549341 10.522929 7.366386 28 C 6.123719 8.524808 7.901939 11.858112 8.746123 29 C 6.573576 8.983548 8.547986 12.907247 9.543147 30 C 5.868354 8.212473 7.959489 12.726239 9.090409 31 C 4.526731 6.850623 6.606919 11.485196 7.761884 32 H 6.755056 7.924995 7.037806 8.875319 7.129677 33 H 5.723046 7.621172 7.213012 11.279477 8.074449 34 H 2.433734 4.182069 3.166859 7.099156 3.777700 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581932 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886712 7.129848 6.270825 9.758848 6.901169 42 H 7.638100 10.050519 9.624706 13.925193 10.613753 43 H 6.513479 8.772834 8.661211 13.620066 9.866844 44 H 3.380947 5.136997 5.004858 9.877487 6.125034 45 H 2.551098 3.918061 3.530354 8.123082 4.475497 46 H 2.764023 4.794088 4.184387 8.566097 5.079599 47 H 2.689796 4.480943 4.392632 9.427242 5.577712 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033082 9.074314 9.028012 7.919007 6.708069 27 C 8.699082 9.606976 9.361177 8.138781 7.053637 28 C 10.081885 10.990157 10.720338 9.476306 8.415464 29 C 10.842418 11.850348 11.706969 10.517734 9.375581 30 C 10.324199 11.431952 11.451330 10.356725 9.125749 31 C 8.970248 10.101702 10.182175 9.139720 7.877101 32 H 7.909176 8.356787 8.081535 7.312719 6.805644 33 H 9.096085 10.058686 10.111660 9.203604 8.147033 34 H 5.108805 6.001970 5.846329 4.728030 3.535697 35 H 6.800750 8.070123 8.398169 7.541140 6.166369 36 H 2.928609 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396059 3.872995 3.394127 2.143058 1.084233 41 H 8.251544 9.044789 8.667695 7.393282 6.409445 42 H 11.919871 12.916831 12.744687 11.534954 10.414680 43 H 11.054086 12.214052 12.316566 11.267969 10.004382 44 H 7.091787 8.249192 8.559230 7.780407 6.544201 45 H 5.418991 6.519033 6.815095 6.093753 4.902937 46 H 6.434925 7.421299 7.300132 6.144283 4.914800 47 H 6.773282 7.928648 8.083770 7.120476 5.809606 48 H 7.826722 8.928720 8.928246 7.816243 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629559 5.615762 6.440156 7.206167 7.217681 33 H 3.136262 3.644272 4.052970 4.054655 3.593204 34 H 3.193805 3.608975 4.993722 5.875512 5.632329 35 H 2.760739 4.038472 4.995552 5.051510 4.098463 36 H 7.294992 8.308514 9.595732 10.023719 9.207848 37 H 8.336918 9.143982 10.513567 11.160288 10.517664 38 H 10.053608 10.631733 12.017040 12.847777 12.383292 39 H 8.141665 8.176612 9.460143 10.594217 10.575106 40 H 5.886771 6.115930 7.455472 8.464812 8.306997 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978561 4.044921 45 H 3.459631 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723963 5.637170 5.958861 5.405153 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479192 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431993 4.999033 4.948871 0.000000 35 H 2.827371 7.117696 4.776946 3.481402 0.000000 36 H 7.848138 8.728329 8.546230 5.224234 5.204019 37 H 9.140589 8.371200 9.278421 5.638634 6.814379 38 H 11.037129 9.115543 10.903113 7.026484 8.939481 39 H 9.435239 7.361143 9.473791 5.014756 8.079269 40 H 7.117516 6.436833 7.552825 2.747190 5.623709 41 H 3.368710 5.271365 4.201143 3.168957 4.519355 42 H 3.389585 7.988534 4.821676 6.929530 6.058656 43 H 2.135534 8.008345 4.105456 6.553392 4.570348 44 H 2.801730 5.152644 2.686789 3.638924 2.562764 45 H 4.102388 4.592397 3.791106 2.551827 3.022908 46 H 4.247162 7.396653 6.232320 2.647495 3.061983 47 H 4.426493 8.581573 6.823093 3.881608 2.514063 48 H 3.065146 7.872435 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306541 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206866 8.807374 10.091282 7.329118 5.426657 42 H 11.086756 12.243486 13.919517 11.570075 9.483813 43 H 9.718839 11.164188 13.134074 11.538725 9.227529 44 H 6.028018 7.105967 9.058831 8.293848 6.098456 45 H 4.823550 5.523816 7.339853 6.663859 4.587461 46 H 5.805566 6.870561 8.446504 6.371695 4.036162 47 H 5.371642 6.958649 8.857611 7.540020 5.153687 48 H 6.700745 8.106604 9.918250 8.081837 5.696881 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978333 4.523604 0.000000 45 H 4.562917 7.192733 6.079794 1.772981 0.000000 46 H 3.491012 6.396251 6.058945 4.762475 4.400701 47 H 4.892258 6.873380 5.985400 4.909550 4.820879 48 H 3.550006 5.132240 4.546219 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896547136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000031 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2444 95. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000254 -0.000000022 2 9 -0.000000036 0.000000654 0.000000236 3 9 0.000000154 0.000001011 0.000000322 4 8 0.000000090 0.000000342 -0.000000570 5 7 -0.000000148 -0.000000152 0.000000460 6 7 0.000000011 -0.000000012 0.000000759 7 7 0.000000032 0.000000073 0.000000885 8 7 0.000000111 -0.000000169 -0.000000365 9 7 -0.000000424 -0.000001242 -0.000000663 10 6 0.000000188 -0.000000135 0.000000453 11 6 0.000000282 0.000000337 0.000000906 12 6 0.000000347 0.000000143 0.000000256 13 6 0.000000121 0.000000423 0.000000278 14 6 0.000000060 0.000000003 -0.000000189 15 6 -0.000000013 0.000000401 -0.000000244 16 6 -0.000000236 -0.000000072 -0.000000214 17 6 -0.000000160 -0.000000276 -0.000000506 18 6 -0.000000320 -0.000000458 -0.000000080 19 6 -0.000000367 -0.000001174 -0.000000643 20 6 -0.000000201 -0.000000553 -0.000000456 21 6 -0.000000263 -0.000000825 -0.000000472 22 6 -0.000000222 -0.000001036 -0.000000541 23 6 -0.000000350 -0.000000917 -0.000000409 24 6 -0.000000329 -0.000000668 -0.000000542 25 6 -0.000000133 -0.000000567 -0.000000399 26 6 0.000000356 0.000000393 0.000000327 27 6 0.000000225 0.000000557 0.000000184 28 6 0.000000195 0.000000937 0.000000065 29 6 0.000000352 0.000000967 0.000000505 30 6 0.000000324 0.000000853 0.000000377 31 6 0.000000130 0.000000755 -0.000000037 32 1 0.000000036 -0.000000222 0.000000769 33 1 0.000000172 0.000000366 0.000000796 34 1 -0.000000039 -0.000000188 0.000000280 35 1 0.000000076 0.000000311 0.000000025 36 1 -0.000000142 -0.000000579 -0.000000442 37 1 -0.000000260 -0.000000866 -0.000000369 38 1 -0.000000354 -0.000001191 -0.000000506 39 1 -0.000000220 -0.000000672 -0.000000517 40 1 -0.000000126 -0.000000355 -0.000000451 41 1 0.000000175 0.000000481 0.000000200 42 1 0.000000351 0.000001162 0.000000497 43 1 0.000000307 0.000000971 0.000000473 44 1 0.000000119 0.000000116 0.000000453 45 1 -0.000000037 -0.000000068 0.000000338 46 1 0.000000082 0.000000373 -0.000000404 47 1 0.000000044 0.000000388 -0.000000505 48 1 0.000000118 0.000000632 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000096 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.96D-11 DEPred=-1.83D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.17587809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56457 A2 1.85814 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.032669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963644 7.974930 6.691587 2 9 0 -2.003628 10.810989 2.800683 3 9 0 2.378694 9.373289 -0.043530 4 8 0 1.081964 8.428585 4.470358 5 7 0 1.113423 11.198613 5.093704 6 7 0 2.112956 10.926784 5.956969 7 7 0 2.706325 12.604627 4.562065 8 7 0 -0.487941 7.381311 6.489931 9 7 0 3.762723 4.214048 11.975182 10 6 0 3.041600 11.794646 5.598153 11 6 0 1.484713 12.195790 4.270874 12 6 0 -0.111032 10.433428 5.112745 13 6 0 -0.055897 9.193765 4.179901 14 6 0 -1.351457 8.339802 4.376191 15 6 0 -1.360910 7.115041 3.454435 16 6 0 -1.473507 7.892412 5.806010 17 6 0 -2.183348 7.278047 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979421 4.694998 11.263829 20 6 0 0.123862 6.440387 8.680171 21 6 0 -0.114473 6.364941 10.059889 22 6 0 0.815825 5.791422 10.910031 23 6 0 2.015231 5.285477 10.389865 24 6 0 2.268813 5.362936 9.014384 25 6 0 1.328920 5.935792 8.172655 26 6 0 0.064170 9.648491 2.730735 27 6 0 1.180770 9.295842 1.972504 28 6 0 1.292595 9.728448 0.660370 29 6 0 0.325425 10.512475 0.051789 30 6 0 -0.793232 10.871530 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993765 11.848184 6.108803 33 1 0 0.841417 12.589004 3.495944 34 1 0 0.910505 7.991732 5.326743 35 1 0 -2.211844 8.971959 4.139196 36 1 0 -2.733398 7.070413 8.955204 37 1 0 -1.028027 6.773309 10.479554 38 1 0 0.624579 5.739844 11.976435 39 1 0 3.197517 4.971897 8.612778 40 1 0 1.520091 5.989975 7.106785 41 1 0 1.956578 8.684922 2.416854 42 1 0 0.447567 10.832058 -0.976952 43 1 0 -1.582521 11.482808 0.372535 44 1 0 -0.939805 11.085916 4.832636 45 1 0 -0.256298 10.108683 6.144617 46 1 0 -0.477086 6.499360 3.636588 47 1 0 -2.252746 6.509393 3.634592 48 1 0 -1.361432 7.422666 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909582 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240819 4.790528 0.000000 5 N 5.437631 3.888984 5.596775 2.839472 0.000000 6 N 5.918190 5.188623 6.204027 3.084470 1.348401 7 N 7.623484 5.338844 5.635636 4.481773 2.190172 8 N 2.553851 5.260280 7.407542 2.764065 4.368708 9 N 9.343694 12.686286 13.152290 9.015052 10.156657 10 C 7.200610 5.852157 6.175030 4.054931 2.080287 11 C 6.592677 4.030838 5.232571 3.793921 1.345090 12 C 4.083424 3.011661 5.823212 2.419772 1.444008 13 C 4.031020 2.882935 4.878199 1.401640 2.494345 14 C 2.844879 3.002385 5.875037 2.436860 3.842298 15 C 3.713128 3.807954 5.596435 2.953833 5.048275 16 C 1.735386 4.222690 7.158880 2.932896 4.257998 17 C 1.713459 6.328856 9.522843 4.978924 5.913614 18 C 2.540977 6.344317 8.776011 4.075626 5.330348 19 C 8.184337 11.569830 12.251679 7.980680 9.156932 20 C 3.980199 7.628680 9.475713 4.753253 6.040090 21 C 4.696307 8.719651 10.832595 6.077248 7.038118 22 C 6.070202 9.945194 11.629825 6.963824 7.947071 23 C 6.760149 10.211670 11.211514 6.766881 7.989227 24 C 6.292575 9.302962 9.906604 5.608474 7.124730 25 C 4.977726 7.983202 8.967949 4.470124 6.101120 26 C 5.258974 2.373201 3.623438 2.355921 3.014536 27 C 6.418000 3.622422 2.346361 2.645974 3.656086 28 C 7.587224 4.076509 1.342097 4.031131 4.674178 29 C 7.832243 3.615248 2.350052 4.943552 5.149042 30 C 6.917972 2.342494 3.607040 4.794255 4.712976 31 C 5.597737 1.353304 4.065544 3.683143 3.682951 32 H 7.984189 6.927348 6.825303 4.780873 3.122297 33 H 6.780878 3.426223 5.023139 4.279770 2.135418 34 H 4.107567 4.777170 5.736211 0.976542 3.221734 35 H 2.841473 2.284076 6.223287 3.354712 4.114179 36 H 2.448494 7.238964 10.602544 6.042802 6.837488 37 H 4.420317 8.730391 11.362260 6.580458 7.292222 38 H 6.767612 10.808257 12.679054 7.986221 8.798245 39 H 7.118222 9.743067 9.745481 5.795162 7.449787 40 H 4.921007 7.362152 7.956822 3.617943 5.598908 41 H 6.556372 4.511177 2.589502 2.246672 3.767635 42 H 8.866004 4.503257 2.593942 5.987681 6.118054 43 H 7.358201 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310008 6.141866 3.358601 2.072824 45 H 3.490243 3.837745 6.765881 2.723383 2.041691 46 H 4.206339 4.649646 5.473410 2.616814 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608623 3.471171 4.877813 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165230 11.245982 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932371 0.000000 11 C 2.201813 1.320710 5.656393 11.324924 2.084822 12 C 2.429452 3.599285 3.369588 10.038910 3.468086 13 C 3.296248 4.405667 2.967809 10.007290 4.286083 14 C 4.603638 5.889726 2.476340 10.045962 5.720846 15 C 5.732347 6.921329 3.169733 10.357148 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971334 17 C 6.012184 8.027276 2.305312 7.756420 7.328325 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230958 10.370654 6.482976 1.162281 9.083433 20 C 5.612493 7.850208 2.461055 5.390268 6.832285 21 C 6.527312 8.781609 3.730561 4.829838 7.703868 22 C 7.251711 9.502128 4.874919 3.508114 8.319184 23 C 7.175267 9.381408 5.086047 2.591316 8.147590 24 C 6.350471 8.512147 4.248104 3.509706 7.323574 25 C 5.516700 7.707592 2.867415 4.831874 6.624765 26 C 4.029905 4.367320 4.424532 11.343380 4.657590 27 C 4.405100 4.470034 5.182391 11.512805 4.780381 28 C 5.492082 5.049184 6.531703 12.827124 5.631154 29 C 6.183694 5.512565 7.205236 13.915909 6.307434 30 C 5.923180 5.425255 6.685440 13.785927 6.214360 31 C 4.914945 4.873023 5.359981 12.565622 5.439391 32 H 2.099875 2.149909 6.339077 9.630566 1.081780 33 H 3.230547 2.148194 6.152334 12.270753 3.145010 34 H 3.233822 5.008843 1.918663 8.161359 4.367767 35 H 5.082276 6.128905 3.320837 10.942387 6.139608 36 H 6.881000 8.917274 3.349076 7.712242 8.181612 37 H 6.897166 9.108586 4.071665 5.633649 8.099615 38 H 8.084156 10.316579 5.833853 3.489413 9.120587 39 H 6.609861 8.654948 4.888185 3.492786 7.460709 40 H 5.103493 7.185845 2.519625 5.646646 6.187501 41 H 4.193186 4.530799 4.925954 10.705723 4.579117 42 H 7.131742 6.238966 8.278718 14.917979 7.133553 43 H 6.719495 6.099576 7.446000 14.697888 6.984756 44 H 3.257115 3.959034 4.083492 10.970520 4.115811 45 H 2.513537 4.184656 2.758887 9.213834 3.743959 46 H 5.629792 6.947294 2.986556 9.629682 6.653491 47 H 6.630696 7.912299 3.468102 10.536599 7.734311 48 H 6.079513 6.931704 4.176626 11.319180 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559385 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663248 4.379510 4.265999 3.667915 4.343605 19 C 10.363274 8.961937 8.923794 8.915192 9.256442 20 C 7.376888 5.359672 5.278810 4.930374 5.474306 21 C 8.370716 6.405220 6.525331 6.142852 6.763747 22 C 9.248878 7.484371 7.591475 7.340464 7.878836 23 C 9.245319 7.672705 7.624168 7.538419 7.927536 24 C 8.354854 6.826151 6.591794 6.594006 6.867153 25 C 7.378059 5.627188 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095516 30 C 4.360860 4.392173 3.848247 4.420257 4.636861 31 C 3.670340 3.108363 2.562049 3.123349 3.615402 32 H 3.129561 4.454551 5.212136 6.624355 7.623704 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372492 2.655412 1.921994 2.478139 3.071392 35 H 4.906624 2.738083 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617707 6.560487 6.818305 6.309481 7.041299 38 H 10.089338 8.347521 8.554447 8.272135 8.857642 39 H 8.600608 7.281830 6.932480 7.069980 7.209773 40 H 6.823179 5.136246 4.616779 4.606909 4.785979 41 H 3.998280 3.821009 2.723473 3.860208 3.814030 42 H 5.520427 6.128241 5.434207 6.172841 6.060033 43 H 5.011319 5.073073 4.697482 5.095207 5.350197 44 H 2.725010 1.091360 2.188057 2.814061 4.224289 45 H 3.301219 1.091477 2.176544 2.730501 4.173624 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540475 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288317 6.759532 27 C 4.869350 7.232393 6.549335 10.522910 7.366375 28 C 6.123721 8.524806 7.901934 11.858092 8.746113 29 C 6.573579 8.983549 8.547984 12.907230 9.543139 30 C 5.868357 8.212476 7.959489 12.726227 9.090405 31 C 4.526734 6.850624 6.606919 11.485188 7.761880 32 H 6.755063 7.924999 7.037812 8.875317 7.129680 33 H 5.723046 7.621153 7.213002 11.279469 8.074440 34 H 2.433736 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886709 7.129841 6.270815 9.758825 6.901153 42 H 7.638103 10.050520 9.624703 13.925175 10.613745 43 H 6.513484 8.772839 8.661213 13.620057 9.866842 44 H 3.380942 5.136981 5.004844 9.877470 6.125019 45 H 2.551100 3.918048 3.530343 8.123066 4.475483 46 H 2.764025 4.794097 4.184391 8.566094 5.079601 47 H 2.689797 4.480953 4.392636 9.427240 5.577714 48 H 3.434259 5.704086 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074296 9.028001 7.919007 6.708071 27 C 8.699060 9.606953 9.361161 8.138775 7.053635 28 C 10.081864 10.990133 10.720320 9.476299 8.415461 29 C 10.842399 11.850327 11.706954 10.517729 9.375580 30 C 10.324184 11.431937 11.451321 10.356724 9.125752 31 C 8.970234 10.101688 10.182168 9.139722 7.877106 32 H 7.909150 8.356761 8.081535 7.312749 6.805679 33 H 9.096046 10.058651 10.111651 9.203624 8.147056 34 H 5.108787 6.001952 5.846319 4.728030 3.535700 35 H 6.800744 8.070118 8.398165 7.541139 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251518 9.044761 8.667674 7.393272 6.409439 42 H 11.919852 12.916810 12.744672 11.534948 10.414678 43 H 11.054074 12.214039 12.316559 11.267970 10.004387 44 H 7.091753 8.249160 8.559213 7.780408 6.544205 45 H 5.418955 6.519000 6.815078 6.093756 4.902946 46 H 6.434932 7.421304 7.300131 6.144274 4.914791 47 H 6.773294 7.928657 8.083768 7.120464 5.809592 48 H 7.826725 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615725 6.440110 7.206127 7.217655 33 H 3.136283 3.644304 4.053002 4.054680 3.593219 34 H 3.193805 3.608971 4.993717 5.875509 5.632330 35 H 2.760742 4.038475 4.995558 5.051516 4.098470 36 H 7.294990 8.308511 9.595730 10.023721 9.207852 37 H 8.336891 9.143952 10.513539 11.160264 10.517642 38 H 10.053584 10.631703 12.017010 12.847751 12.383271 39 H 8.141672 8.176614 9.460143 10.594218 10.575112 40 H 5.886786 6.115941 7.455481 8.464821 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985167 4.922818 4.978568 4.044932 45 H 3.459633 4.486915 5.711446 6.133841 5.429309 46 H 3.321228 3.652119 4.734623 5.440579 5.223455 47 H 4.004872 4.723968 5.637177 5.958869 5.405160 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431995 4.999033 4.948890 0.000000 35 H 2.827376 7.117696 4.776944 3.481404 0.000000 36 H 7.848140 8.728334 8.546208 5.224230 5.204021 37 H 9.140568 8.371153 9.278359 5.638610 6.814369 38 H 11.037109 9.115499 10.903061 7.026461 8.939473 39 H 9.435248 7.361197 9.473833 5.014764 8.079271 40 H 7.117531 6.436897 7.552877 2.747212 5.623712 41 H 3.368710 5.271323 4.201176 3.168948 4.519357 42 H 3.389584 7.988489 4.821699 6.929526 6.058663 43 H 2.135534 8.008323 4.105463 6.553393 4.570355 44 H 2.801740 5.152646 2.686777 3.638923 2.562764 45 H 4.102396 4.592405 3.791100 2.551828 3.022914 46 H 4.247159 7.396639 6.232335 2.647490 3.061983 47 H 4.426497 8.581568 6.823104 3.881605 2.514066 48 H 3.065145 7.872422 5.721176 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206859 8.807341 10.091248 7.329117 5.426666 42 H 11.086759 12.243462 13.919490 11.570075 9.483821 43 H 9.718845 11.164170 13.134056 11.538732 9.227542 44 H 6.028002 7.105917 9.058789 8.293862 6.098479 45 H 4.823537 5.523764 7.339809 6.663875 4.587491 46 H 5.805576 6.870572 8.446513 6.371681 4.036143 47 H 5.371655 6.958670 8.857626 7.540000 5.153660 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978341 4.523617 0.000000 45 H 4.562908 7.192735 6.079804 1.772980 0.000000 46 H 3.491010 6.396249 6.058942 4.762471 4.400700 47 H 4.892261 6.873388 5.985406 4.909551 4.820883 48 H 3.550015 5.132246 4.546219 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901628269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000033 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000058 -0.000000435 2 9 0.000000404 0.000000428 0.000000397 3 9 0.000000385 0.000000922 0.000000181 4 8 -0.000000001 -0.000000038 0.000000632 5 7 0.000000250 0.000000236 0.000000602 6 7 0.000000101 -0.000000296 0.000000311 7 7 0.000000242 0.000000083 0.000000903 8 7 -0.000000162 -0.000000211 -0.000000100 9 7 -0.000000359 -0.000001338 -0.000000610 10 6 -0.000000026 0.000000031 0.000000928 11 6 0.000000056 0.000000096 0.000000531 12 6 -0.000000222 -0.000000003 0.000000397 13 6 0.000000047 0.000000036 -0.000000032 14 6 0.000000051 0.000000484 -0.000000060 15 6 0.000000117 0.000000421 -0.000000429 16 6 0.000000107 0.000000066 -0.000000218 17 6 -0.000000140 -0.000000551 -0.000000199 18 6 -0.000000047 -0.000000331 -0.000000534 19 6 -0.000000358 -0.000001086 -0.000000549 20 6 -0.000000194 -0.000000627 -0.000000296 21 6 -0.000000264 -0.000000841 -0.000000383 22 6 -0.000000418 -0.000000988 -0.000000419 23 6 -0.000000237 -0.000000991 -0.000000629 24 6 -0.000000116 -0.000000755 -0.000000449 25 6 -0.000000242 -0.000000481 -0.000000477 26 6 -0.000000078 0.000000641 0.000000058 27 6 0.000000181 0.000000677 0.000000130 28 6 0.000000274 0.000000803 0.000000468 29 6 0.000000219 0.000001027 0.000000251 30 6 0.000000239 0.000000909 0.000000383 31 6 0.000000203 0.000000587 0.000000616 32 1 0.000000044 -0.000000209 0.000000782 33 1 0.000000183 0.000000340 0.000000747 34 1 0.000000018 0.000000230 -0.000000453 35 1 0.000000053 0.000000317 -0.000000095 36 1 -0.000000217 -0.000000553 -0.000000403 37 1 -0.000000256 -0.000000919 -0.000000405 38 1 -0.000000357 -0.000001222 -0.000000492 39 1 -0.000000242 -0.000000642 -0.000000535 40 1 -0.000000147 -0.000000320 -0.000000389 41 1 0.000000105 0.000000564 0.000000011 42 1 0.000000341 0.000001210 0.000000370 43 1 0.000000299 0.000000996 0.000000453 44 1 0.000000047 0.000000186 0.000000364 45 1 0.000000042 -0.000000166 0.000000222 46 1 -0.000000006 0.000000337 -0.000000410 47 1 0.000000023 0.000000415 -0.000000468 48 1 0.000000104 0.000000583 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000095 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= -3.68D-11 DEPred=-2.03D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.02780883D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56457 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D49 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D50 2.06729 0.00000 0.00000 0.00001 0.00001 2.06729 D51 -1.05777 0.00000 0.00000 0.00001 0.00001 -1.05776 D52 -2.11311 -0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 -0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10116 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96334 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08517 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 0.00000 0.00000 0.98909 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36196 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77276 0.00000 0.00000 0.00001 0.00001 -1.77276 D66 1.34190 -0.00000 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3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.271709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974932 6.691585 2 9 0 -2.003624 10.810993 2.800694 3 9 0 2.378676 9.373283 -0.043549 4 8 0 1.081970 8.428589 4.470358 5 7 0 1.113430 11.198614 5.093698 6 7 0 2.112954 10.926792 5.956976 7 7 0 2.706339 12.604620 4.562061 8 7 0 -0.487934 7.381316 6.489934 9 7 0 3.762715 4.214040 11.975192 10 6 0 3.041602 11.794651 5.598162 11 6 0 1.484730 12.195781 4.270861 12 6 0 -0.111027 10.433433 5.112738 13 6 0 -0.055892 9.193767 4.179898 14 6 0 -1.351451 8.339806 4.376193 15 6 0 -1.360908 7.115043 3.454438 16 6 0 -1.473500 7.892418 5.806012 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863624 7.033494 7.768711 19 6 0 2.979416 4.694993 11.263838 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114485 6.364917 10.059889 22 6 0 0.815810 5.791396 10.910032 23 6 0 2.015228 5.285473 10.389872 24 6 0 2.268823 5.362955 9.014394 25 6 0 1.328932 5.935812 8.172664 26 6 0 0.064170 9.648491 2.730732 27 6 0 1.180765 9.295840 1.972493 28 6 0 1.292582 9.728444 0.660358 29 6 0 0.325408 10.512473 0.051782 30 6 0 -0.793242 10.871531 0.796051 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993762 11.848193 6.108822 33 1 0 0.841443 12.588987 3.495919 34 1 0 0.910510 7.991739 5.326742 35 1 0 -2.211838 8.971963 4.139197 36 1 0 -2.733399 7.070411 8.955201 37 1 0 -1.028049 6.773267 10.479551 38 1 0 0.624554 5.739801 11.976434 39 1 0 3.197536 4.971933 8.612792 40 1 0 1.520113 5.990014 7.106797 41 1 0 1.956574 8.684918 2.416838 42 1 0 0.447544 10.832054 -0.976960 43 1 0 -1.582533 11.482810 0.372541 44 1 0 -0.939798 11.085922 4.832627 45 1 0 -0.256295 10.108689 6.144611 46 1 0 -0.477086 6.499359 3.636593 47 1 0 -2.252746 6.509399 3.634598 48 1 0 -1.361430 7.422665 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790537 0.000000 5 N 5.437633 3.888977 5.596784 2.839468 0.000000 6 N 5.918185 5.188616 6.204055 3.084474 1.348401 7 N 7.623486 5.338845 5.635649 4.481765 2.190172 8 N 2.553851 5.260275 7.407549 2.764067 4.368708 9 N 9.343695 12.686286 13.152318 9.015063 10.156670 10 C 7.200607 5.852155 6.175062 4.054932 2.080286 11 C 6.592682 4.030837 5.232568 3.793910 1.345090 12 C 4.083426 3.011648 5.823215 2.419771 1.444008 13 C 4.031020 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002380 5.875035 2.436860 3.842295 15 C 3.713122 3.807954 5.596431 2.953836 5.048275 16 C 1.735386 4.222683 7.158881 2.932895 4.257996 17 C 1.713459 6.328849 9.522847 4.978927 5.913621 18 C 2.540977 6.344312 8.776019 4.075630 5.330353 19 C 8.184338 11.569829 12.251705 7.980690 9.156944 20 C 3.980199 7.628676 9.475727 4.753259 6.040098 21 C 4.696307 8.719653 10.832616 6.077262 7.038143 22 C 6.070202 9.945196 11.629849 6.963838 7.947095 23 C 6.760150 10.211668 11.211536 6.766890 7.989238 24 C 6.292576 9.302956 9.906620 5.608476 7.124725 25 C 4.977727 7.983194 8.967961 4.470123 6.101111 26 C 5.258972 2.373200 3.623438 2.355924 3.014538 27 C 6.417999 3.622421 2.346361 2.645981 3.656092 28 C 7.587221 4.076508 1.342097 4.031139 4.674185 29 C 7.832236 3.615248 2.350053 4.943558 5.149047 30 C 6.917964 2.342494 3.607040 4.794258 4.712977 31 C 5.597730 1.353304 4.065544 3.683144 3.682950 32 H 7.984183 6.927346 6.825346 4.780877 3.122297 33 H 6.780887 3.426224 5.023114 4.279754 2.135418 34 H 4.107566 4.777163 5.736218 0.976541 3.221729 35 H 2.841472 2.284070 6.223281 3.354712 4.114177 36 H 2.448494 7.238956 10.602547 6.042806 6.837496 37 H 4.420316 8.730397 11.362283 6.580477 7.292259 38 H 6.767612 10.808262 12.679082 7.986238 8.798278 39 H 7.118224 9.743058 9.745494 5.795158 7.449770 40 H 4.921009 7.362139 7.956826 3.617932 5.598882 41 H 6.556374 4.511176 2.589501 2.246682 3.767644 42 H 8.865996 4.503258 2.593942 5.987688 6.118060 43 H 7.358191 2.554326 4.507151 5.763674 5.444107 44 H 4.150893 2.309992 6.141864 3.358601 2.072825 45 H 3.490245 3.837730 6.765886 2.723382 2.041690 46 H 4.206333 4.649648 5.473413 2.616820 5.170676 47 H 3.463861 4.388755 6.571199 3.937273 5.953894 48 H 4.608618 3.471175 4.877805 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165243 11.245990 7.628087 0.000000 10 C 1.320725 1.357187 5.721050 9.932380 0.000000 11 C 2.201814 1.320710 5.656392 11.324934 2.084822 12 C 2.429451 3.599285 3.369591 10.038924 3.468086 13 C 3.296252 4.405665 2.967812 10.007300 4.286087 14 C 4.603637 5.889724 2.476342 10.045966 5.720846 15 C 5.732351 6.921328 3.169735 10.357151 6.773210 16 C 4.700305 6.420539 1.303961 8.888599 5.971329 17 C 6.012184 8.027281 2.305312 7.756420 7.328326 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230970 10.370660 6.482978 1.162281 9.083441 20 C 5.612497 7.850211 2.461056 5.390269 6.832287 21 C 6.527334 8.781632 3.730564 4.829838 7.703889 22 C 7.251734 9.502151 4.874922 3.508114 8.319206 23 C 7.175277 9.381414 5.086049 2.591316 8.147596 24 C 6.350463 8.512133 4.248104 3.509707 7.323561 25 C 5.516688 7.707575 2.867415 4.831875 6.624748 26 C 4.029916 4.367324 4.424535 11.343392 4.657602 27 C 4.405121 4.470041 5.182397 11.512825 4.780403 28 C 5.492104 5.049196 6.531708 12.827146 5.631180 29 C 6.183712 5.512579 7.205239 13.915927 6.307457 30 C 5.923190 5.425265 6.685441 13.785939 6.214374 31 C 4.914950 4.873029 5.359981 12.565630 5.439399 32 H 2.099875 2.149909 6.339072 9.630575 1.081780 33 H 3.230547 2.148194 6.152334 12.270763 3.145011 34 H 3.233822 5.008834 1.918665 8.161370 4.367764 35 H 5.082273 6.128905 3.320838 10.942391 6.139607 36 H 6.881000 8.917281 3.349076 7.712243 8.181613 37 H 6.897199 9.108624 4.071669 5.633649 8.099649 38 H 8.084188 10.316613 5.833857 3.489413 9.120619 39 H 6.609843 8.654919 4.888184 3.492787 7.460683 40 H 5.103463 7.185808 2.519622 5.646647 6.187465 41 H 4.193212 4.530805 4.925963 10.705747 4.579142 42 H 7.131762 6.238981 8.278721 14.917999 7.133579 43 H 6.719501 6.099586 7.445999 14.697898 6.984767 44 H 3.257112 3.959036 4.083498 10.970534 4.115810 45 H 2.513531 4.184655 2.758889 9.213849 3.743955 46 H 5.629800 6.947294 2.986557 9.629685 6.653498 47 H 6.630697 7.912297 3.468104 10.536601 7.734313 48 H 6.079518 6.931704 4.176628 11.319183 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542523 1.564051 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519399 1.503142 2.479292 17 C 7.204864 4.782273 4.812770 3.912265 4.670023 18 C 6.663252 4.379518 4.266004 3.667916 4.343603 19 C 10.363283 8.961950 8.923804 8.915196 9.256445 20 C 7.376895 5.359682 5.278817 4.930376 5.474306 21 C 8.370742 6.405243 6.525345 6.142856 6.763745 22 C 9.248903 7.484393 7.591489 7.340468 7.878834 23 C 9.245328 7.672717 7.624177 7.538423 7.927538 24 C 8.354844 6.826152 6.591796 6.594008 6.867158 25 C 7.378045 5.627186 5.336122 5.232288 5.557651 26 C 3.298284 2.514117 1.523572 2.534597 2.995490 27 C 3.712755 3.581060 2.532267 3.619929 3.662258 28 C 4.377260 4.721315 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095514 30 C 4.360860 4.392168 3.848246 4.420253 4.636860 31 C 3.670338 3.108356 2.562046 3.123346 3.615402 32 H 3.129562 4.454550 5.212141 6.624355 7.623709 33 H 1.081186 2.857922 3.577786 4.862017 5.900520 34 H 4.372481 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738080 2.167708 1.093643 2.154328 36 H 8.124351 5.740319 5.872070 4.948581 5.669578 37 H 8.617746 6.560520 6.818324 6.309487 7.041294 38 H 10.089373 8.347549 8.554465 8.272140 8.857639 39 H 8.600585 7.281823 6.932477 7.069981 7.209781 40 H 6.823147 5.136230 4.616770 4.606908 4.785989 41 H 3.998274 3.821015 2.723477 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060030 43 H 5.011320 5.073065 4.697479 5.095203 5.350196 44 H 2.725015 1.091360 2.188058 2.814062 4.224289 45 H 3.301221 1.091477 2.176543 2.730497 4.173622 46 H 6.058073 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708493 3.511318 2.170873 1.092995 48 H 5.861862 4.237372 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402183 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485033 3.717403 1.401554 26 C 3.860774 6.240982 5.751543 10.288329 6.759539 27 C 4.869351 7.232397 6.549342 10.522929 7.366386 28 C 6.123720 8.524808 7.901940 11.858112 8.746124 29 C 6.573577 8.983548 8.547986 12.907247 9.543147 30 C 5.868353 8.212472 7.959489 12.726238 9.090408 31 C 4.526730 6.850621 6.606918 11.485195 7.761883 32 H 6.755057 7.924996 7.037809 8.875323 7.129680 33 H 5.723046 7.621166 7.213010 11.279478 8.074448 34 H 2.433735 4.182069 3.166858 7.099155 3.777699 35 H 2.118687 4.260686 4.329978 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863651 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886713 7.129849 6.270826 9.758848 6.901169 42 H 7.638100 10.050519 9.624706 13.925193 10.613753 43 H 6.513479 8.772833 8.661210 13.620065 9.866843 44 H 3.380945 5.136992 5.004854 9.877484 6.125030 45 H 2.551097 3.918057 3.530351 8.123079 4.475494 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689796 4.480946 4.392633 9.427242 5.577713 48 H 3.434259 5.704082 5.399930 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033077 9.074310 9.028011 7.919011 6.708073 27 C 8.699078 9.606973 9.361177 8.138785 7.053642 28 C 10.081882 10.990154 10.720338 9.476310 8.415469 29 C 10.842413 11.850344 11.706969 10.517738 9.375586 30 C 10.324194 11.431948 11.451329 10.356728 9.125753 31 C 8.970243 10.101697 10.182174 9.139723 7.877104 32 H 7.909168 8.356780 8.081539 7.312734 6.805660 33 H 9.096073 10.058676 10.111660 9.203615 8.147044 34 H 5.108801 6.001966 5.846328 4.728033 3.535701 35 H 6.800748 8.070122 8.398168 7.541141 6.166370 36 H 2.928611 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251541 9.044786 8.667695 7.393287 6.409450 42 H 11.919867 12.916827 12.744687 11.534958 10.414684 43 H 11.054081 12.214047 12.316565 11.267972 10.004386 44 H 7.091777 8.249183 8.559227 7.780410 6.544205 45 H 5.418980 6.519024 6.815091 6.093757 4.902943 46 H 6.434927 7.421301 7.300132 6.144280 4.914797 47 H 6.773286 7.928651 8.083769 7.120472 5.809601 48 H 7.826723 8.928721 8.928246 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615753 6.440145 7.206157 7.217673 33 H 3.136269 3.644282 4.052979 4.054662 3.593208 34 H 3.193805 3.608976 4.993723 5.875513 5.632330 35 H 2.760739 4.038472 4.995552 5.051509 4.098463 36 H 7.294992 8.308515 9.595732 10.023719 9.207847 37 H 8.336910 9.143975 10.513560 11.160281 10.517655 38 H 10.053602 10.631727 12.017034 12.847770 12.383286 39 H 8.141672 8.176620 9.460151 10.594224 10.575113 40 H 5.886780 6.115940 7.455481 8.464820 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985166 4.922814 4.978561 4.044921 45 H 3.459632 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652123 4.734627 5.440583 5.223458 47 H 4.004869 4.723965 5.637172 5.958863 5.405155 48 H 2.663112 3.187374 3.925205 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431993 4.999033 4.948877 0.000000 35 H 2.827370 7.117695 4.776944 3.481402 0.000000 36 H 7.848137 8.728331 8.546223 5.224234 5.204019 37 H 9.140581 8.371184 9.278400 5.638627 6.814375 38 H 11.037122 9.115530 10.903097 7.026478 8.939479 39 H 9.435245 7.361168 9.473810 5.014762 8.079271 40 H 7.117524 6.436859 7.552846 2.747201 5.623711 41 H 3.368710 5.271355 4.201153 3.168958 4.519356 42 H 3.389585 7.988523 4.821682 6.929530 6.058656 43 H 2.135534 8.008338 4.105457 6.553392 4.570347 44 H 2.801730 5.152644 2.686785 3.638923 2.562763 45 H 4.102389 4.592400 3.791105 2.551827 3.022909 46 H 4.247163 7.396649 6.232325 2.647494 3.061983 47 H 4.426494 8.581571 6.823096 3.881607 2.514064 48 H 3.065147 7.872430 5.721164 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299079 4.957620 2.473512 0.000000 41 H 8.206867 8.807368 10.091277 7.329126 5.426668 42 H 11.086756 12.243478 13.919511 11.570083 9.483822 43 H 9.718837 11.164179 13.134067 11.538731 9.227536 44 H 6.028013 7.105950 9.058818 8.293856 6.098467 45 H 4.823546 5.523799 7.339840 6.663868 4.587474 46 H 5.805569 6.870565 8.446507 6.371691 4.036156 47 H 5.371646 6.958656 8.857617 7.540013 5.153677 48 H 6.700747 8.106606 9.918251 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978333 4.523604 0.000000 45 H 4.562916 7.192733 6.079794 1.772981 0.000000 46 H 3.491013 6.396253 6.058946 4.762474 4.400700 47 H 4.892259 6.873382 5.985401 4.909549 4.820879 48 H 3.550007 5.132242 4.546221 4.414333 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897143494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2943 2779. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2812 2690. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000211 -0.000000153 2 9 -0.000000041 0.000000662 0.000000232 3 9 0.000000167 0.000001001 0.000000309 4 8 0.000000079 0.000000373 -0.000000531 5 7 -0.000000006 -0.000000080 0.000000450 6 7 -0.000000056 -0.000000020 0.000000647 7 7 0.000000068 0.000000129 0.000000824 8 7 -0.000000000 -0.000000146 -0.000000351 9 7 -0.000000412 -0.000001248 -0.000000655 10 6 0.000000189 -0.000000152 0.000000589 11 6 0.000000194 0.000000257 0.000000900 12 6 0.000000231 0.000000173 0.000000305 13 6 0.000000041 0.000000396 0.000000204 14 6 0.000000009 0.000000070 -0.000000156 15 6 0.000000017 0.000000385 -0.000000260 16 6 -0.000000155 -0.000000084 -0.000000170 17 6 -0.000000138 -0.000000316 -0.000000429 18 6 -0.000000191 -0.000000428 -0.000000234 19 6 -0.000000395 -0.000001158 -0.000000646 20 6 -0.000000182 -0.000000572 -0.000000484 21 6 -0.000000245 -0.000000841 -0.000000416 22 6 -0.000000225 -0.000001041 -0.000000525 23 6 -0.000000336 -0.000000920 -0.000000458 24 6 -0.000000325 -0.000000671 -0.000000508 25 6 -0.000000142 -0.000000562 -0.000000396 26 6 0.000000362 0.000000383 0.000000354 27 6 0.000000138 0.000000593 0.000000249 28 6 0.000000244 0.000000907 0.000000109 29 6 0.000000338 0.000000975 0.000000469 30 6 0.000000291 0.000000880 0.000000356 31 6 0.000000232 0.000000681 0.000000065 32 1 0.000000073 -0.000000210 0.000000779 33 1 0.000000197 0.000000345 0.000000810 34 1 -0.000000004 -0.000000187 0.000000233 35 1 0.000000073 0.000000264 0.000000041 36 1 -0.000000183 -0.000000578 -0.000000407 37 1 -0.000000283 -0.000000869 -0.000000363 38 1 -0.000000363 -0.000001193 -0.000000513 39 1 -0.000000224 -0.000000661 -0.000000530 40 1 -0.000000128 -0.000000347 -0.000000434 41 1 0.000000186 0.000000472 0.000000180 42 1 0.000000346 0.000001165 0.000000485 43 1 0.000000303 0.000000977 0.000000464 44 1 0.000000137 0.000000104 0.000000477 45 1 -0.000000003 -0.000000080 0.000000284 46 1 0.000000056 0.000000364 -0.000000413 47 1 0.000000043 0.000000390 -0.000000504 48 1 0.000000114 0.000000627 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000089 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= -5.46D-12 DEPred=-1.27D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.52195583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 -0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 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0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 -0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00001 0.00001 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 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0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.195119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974929 6.691586 2 9 0 -2.003627 10.810990 2.800684 3 9 0 2.378694 9.373289 -0.043530 4 8 0 1.081964 8.428585 4.470358 5 7 0 1.113423 11.198612 5.093703 6 7 0 2.112957 10.926784 5.956968 7 7 0 2.706324 12.604628 4.562065 8 7 0 -0.487940 7.381311 6.489930 9 7 0 3.762723 4.214048 11.975183 10 6 0 3.041600 11.794647 5.598153 11 6 0 1.484713 12.195790 4.270874 12 6 0 -0.111032 10.433428 5.112745 13 6 0 -0.055897 9.193765 4.179900 14 6 0 -1.351457 8.339802 4.376191 15 6 0 -1.360910 7.115040 3.454435 16 6 0 -1.473507 7.892411 5.806009 17 6 0 -2.183348 7.278046 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979421 4.694998 11.263830 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364941 10.059889 22 6 0 0.815824 5.791422 10.910031 23 6 0 2.015231 5.285477 10.389866 24 6 0 2.268813 5.362936 9.014384 25 6 0 1.328921 5.935791 8.172655 26 6 0 0.064170 9.648492 2.730735 27 6 0 1.180770 9.295842 1.972503 28 6 0 1.292595 9.728448 0.660370 29 6 0 0.325424 10.512476 0.051789 30 6 0 -0.793232 10.871531 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993765 11.848185 6.108804 33 1 0 0.841417 12.589004 3.495944 34 1 0 0.910505 7.991731 5.326742 35 1 0 -2.211844 8.971958 4.139196 36 1 0 -2.733398 7.070412 8.955203 37 1 0 -1.028027 6.773308 10.479554 38 1 0 0.624579 5.739844 11.976435 39 1 0 3.197518 4.971897 8.612779 40 1 0 1.520091 5.989975 7.106785 41 1 0 1.956577 8.684921 2.416854 42 1 0 0.447567 10.832058 -0.976952 43 1 0 -1.582521 11.482809 0.372535 44 1 0 -0.939805 11.085916 4.832637 45 1 0 -0.256297 10.108682 6.144617 46 1 0 -0.477087 6.499360 3.636589 47 1 0 -2.252747 6.509393 3.634592 48 1 0 -1.361432 7.422665 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909582 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240818 4.790528 0.000000 5 N 5.437631 3.888984 5.596775 2.839472 0.000000 6 N 5.918190 5.188623 6.204027 3.084470 1.348401 7 N 7.623484 5.338843 5.635637 4.481773 2.190172 8 N 2.553851 5.260280 7.407542 2.764065 4.368708 9 N 9.343694 12.686287 13.152291 9.015053 10.156657 10 C 7.200610 5.852156 6.175031 4.054931 2.080287 11 C 6.592677 4.030837 5.232571 3.793921 1.345090 12 C 4.083424 3.011660 5.823212 2.419772 1.444008 13 C 4.031019 2.882934 4.878199 1.401640 2.494345 14 C 2.844878 3.002386 5.875036 2.436860 3.842298 15 C 3.713127 3.807955 5.596434 2.953834 5.048276 16 C 1.735386 4.222690 7.158880 2.932896 4.257998 17 C 1.713459 6.328856 9.522843 4.978924 5.913615 18 C 2.540977 6.344317 8.776011 4.075626 5.330348 19 C 8.184337 11.569830 12.251680 7.980681 9.156932 20 C 3.980199 7.628680 9.475713 4.753253 6.040090 21 C 4.696307 8.719652 10.832595 6.077249 7.038119 22 C 6.070202 9.945194 11.629825 6.963825 7.947071 23 C 6.760149 10.211670 11.211515 6.766882 7.989228 24 C 6.292575 9.302963 9.906605 5.608475 7.124731 25 C 4.977726 7.983202 8.967949 4.470125 6.101120 26 C 5.258974 2.373201 3.623438 2.355921 3.014535 27 C 6.417999 3.622422 2.346361 2.645973 3.656085 28 C 7.587224 4.076509 1.342097 4.031131 4.674177 29 C 7.832242 3.615248 2.350053 4.943552 5.149041 30 C 6.917972 2.342494 3.607040 4.794255 4.712976 31 C 5.597737 1.353304 4.065544 3.683143 3.682951 32 H 7.984189 6.927348 6.825304 4.780873 3.122297 33 H 6.780878 3.426222 5.023139 4.279770 2.135418 34 H 4.107567 4.777171 5.736210 0.976541 3.221734 35 H 2.841473 2.284077 6.223287 3.354712 4.114180 36 H 2.448495 7.238964 10.602543 6.042802 6.837489 37 H 4.420317 8.730390 11.362260 6.580459 7.292222 38 H 6.767612 10.808257 12.679054 7.986221 8.798245 39 H 7.118222 9.743068 9.745481 5.795163 7.449787 40 H 4.921007 7.362152 7.956822 3.617944 5.598909 41 H 6.556371 4.511177 2.589502 2.246672 3.767635 42 H 8.866004 4.503257 2.593942 5.987681 6.118054 43 H 7.358201 2.554325 4.507150 5.763672 5.444107 44 H 4.150886 2.310008 6.141867 3.358602 2.072824 45 H 3.490244 3.837745 6.765881 2.723383 2.041691 46 H 4.206338 4.649647 5.473411 2.616815 5.170675 47 H 3.463868 4.388758 6.571204 3.937270 5.953896 48 H 4.608622 3.471171 4.877813 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165231 11.245983 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932372 0.000000 11 C 2.201813 1.320710 5.656393 11.324924 2.084822 12 C 2.429452 3.599285 3.369587 10.038910 3.468086 13 C 3.296248 4.405667 2.967809 10.007290 4.286084 14 C 4.603639 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169734 10.357148 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971334 17 C 6.012184 8.027276 2.305312 7.756419 7.328326 18 C 5.224957 7.352868 1.377458 6.859067 6.529219 19 C 8.230959 10.370654 6.482976 1.162281 9.083434 20 C 5.612493 7.850208 2.461055 5.390268 6.832286 21 C 6.527313 8.781609 3.730562 4.829838 7.703869 22 C 7.251712 9.502128 4.874919 3.508114 8.319185 23 C 7.175268 9.381409 5.086048 2.591316 8.147591 24 C 6.350471 8.512148 4.248104 3.509706 7.323575 25 C 5.516700 7.707593 2.867416 4.831874 6.624766 26 C 4.029905 4.367320 4.424532 11.343380 4.657591 27 C 4.405100 4.470035 5.182390 11.512806 4.780382 28 C 5.492081 5.049185 6.531702 12.827125 5.631154 29 C 6.183694 5.512565 7.205236 13.915909 6.307434 30 C 5.923180 5.425254 6.685440 13.785928 6.214360 31 C 4.914945 4.873023 5.359981 12.565622 5.439391 32 H 2.099875 2.149909 6.339077 9.630567 1.081780 33 H 3.230546 2.148194 6.152334 12.270754 3.145010 34 H 3.233822 5.008843 1.918664 8.161360 4.367768 35 H 5.082277 6.128906 3.320837 10.942388 6.139609 36 H 6.881000 8.917275 3.349076 7.712242 8.181612 37 H 6.897167 9.108586 4.071665 5.633649 8.099616 38 H 8.084157 10.316579 5.833854 3.489413 9.120587 39 H 6.609862 8.654948 4.888186 3.492786 7.460710 40 H 5.103493 7.185846 2.519626 5.646646 6.187501 41 H 4.193186 4.530800 4.925954 10.705724 4.579119 42 H 7.131742 6.238966 8.278717 14.917979 7.133554 43 H 6.719494 6.099576 7.446000 14.697889 6.984756 44 H 3.257115 3.959034 4.083492 10.970520 4.115810 45 H 2.513536 4.184656 2.758886 9.213834 3.743958 46 H 5.629793 6.947295 2.986556 9.629683 6.653492 47 H 6.630696 7.912299 3.468103 10.536600 7.734312 48 H 6.079513 6.931705 4.176626 11.319180 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670027 18 C 6.663248 4.379510 4.265999 3.667915 4.343604 19 C 10.363275 8.961937 8.923794 8.915193 9.256442 20 C 7.376888 5.359672 5.278810 4.930374 5.474306 21 C 8.370717 6.405220 6.525331 6.142852 6.763748 22 C 9.248879 7.484371 7.591475 7.340464 7.878836 23 C 9.245320 7.672705 7.624169 7.538420 7.927536 24 C 8.354855 6.826151 6.591795 6.594006 6.867153 25 C 7.378059 5.627188 5.336122 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095516 30 C 4.360860 4.392173 3.848247 4.420257 4.636862 31 C 3.670339 3.108362 2.562049 3.123349 3.615403 32 H 3.129562 4.454551 5.212137 6.624356 7.623705 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372492 2.655412 1.921994 2.478139 3.071392 35 H 4.906625 2.738084 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617707 6.560487 6.818305 6.309481 7.041299 38 H 10.089338 8.347521 8.554447 8.272135 8.857642 39 H 8.600609 7.281831 6.932480 7.069981 7.209774 40 H 6.823180 5.136247 4.616780 4.606910 4.785980 41 H 3.998280 3.821009 2.723473 3.860207 3.814030 42 H 5.520427 6.128241 5.434207 6.172841 6.060033 43 H 5.011318 5.073072 4.697481 5.095208 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058077 4.217811 2.780721 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288318 6.759533 27 C 4.869350 7.232393 6.549334 10.522911 7.366375 28 C 6.123721 8.524806 7.901934 11.858092 8.746113 29 C 6.573579 8.983549 8.547983 12.907231 9.543139 30 C 5.868357 8.212476 7.959489 12.726228 9.090405 31 C 4.526734 6.850624 6.606919 11.485188 7.761881 32 H 6.755063 7.925000 7.037812 8.875318 7.129681 33 H 5.723046 7.621154 7.213003 11.279470 8.074440 34 H 2.433737 4.182067 3.166855 7.099146 3.777693 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886709 7.129841 6.270815 9.758825 6.901153 42 H 7.638102 10.050520 9.624703 13.925176 10.613745 43 H 6.513484 8.772839 8.661213 13.620058 9.866842 44 H 3.380941 5.136981 5.004844 9.877470 6.125018 45 H 2.551100 3.918049 3.530342 8.123065 4.475483 46 H 2.764025 4.794096 4.184391 8.566094 5.079600 47 H 2.689797 4.480953 4.392636 9.427241 5.577714 48 H 3.434259 5.704085 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074296 9.028001 7.919007 6.708072 27 C 8.699060 9.606953 9.361161 8.138776 7.053635 28 C 10.081864 10.990134 10.720321 9.476299 8.415462 29 C 10.842399 11.850328 11.706955 10.517729 9.375581 30 C 10.324184 11.431937 11.451321 10.356725 9.125753 31 C 8.970234 10.101688 10.182168 9.139723 7.877106 32 H 7.909150 8.356762 8.081536 7.312750 6.805679 33 H 9.096047 10.058651 10.111652 9.203625 8.147056 34 H 5.108787 6.001953 5.846320 4.728030 3.535701 35 H 6.800744 8.070118 8.398165 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251518 9.044762 8.667674 7.393273 6.409440 42 H 11.919853 12.916810 12.744672 11.534948 10.414678 43 H 11.054074 12.214040 12.316560 11.267971 10.004387 44 H 7.091752 8.249159 8.559213 7.780408 6.544205 45 H 5.418955 6.519000 6.815078 6.093756 4.902945 46 H 6.434932 7.421304 7.300131 6.144274 4.914791 47 H 6.773295 7.928658 8.083769 7.120465 5.809593 48 H 7.826725 8.928722 8.928244 7.816237 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615726 6.440111 7.206127 7.217655 33 H 3.136283 3.644303 4.053002 4.054679 3.593218 34 H 3.193804 3.608970 4.993717 5.875509 5.632329 35 H 2.760742 4.038475 4.995558 5.051517 4.098470 36 H 7.294990 8.308510 9.595730 10.023721 9.207851 37 H 8.336891 9.143952 10.513539 11.160264 10.517642 38 H 10.053584 10.631704 12.017011 12.847751 12.383271 39 H 8.141673 8.176615 9.460143 10.594219 10.575113 40 H 5.886787 6.115941 7.455481 8.464822 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978568 4.044932 45 H 3.459633 4.486914 5.711445 6.133840 5.429309 46 H 3.321229 3.652120 4.734624 5.440580 5.223456 47 H 4.004872 4.723968 5.637176 5.958869 5.405160 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999034 4.948890 0.000000 35 H 2.827376 7.117697 4.776944 3.481404 0.000000 36 H 7.848140 8.728334 8.546208 5.224231 5.204020 37 H 9.140568 8.371154 9.278359 5.638611 6.814369 38 H 11.037109 9.115500 10.903061 7.026462 8.939473 39 H 9.435248 7.361198 9.473834 5.014765 8.079271 40 H 7.117532 6.436897 7.552877 2.747212 5.623713 41 H 3.368710 5.271324 4.201176 3.168948 4.519357 42 H 3.389584 7.988489 4.821698 6.929526 6.058664 43 H 2.135534 8.008323 4.105462 6.553393 4.570355 44 H 2.801740 5.152646 2.686777 3.638924 2.562764 45 H 4.102396 4.592404 3.791100 2.551828 3.022915 46 H 4.247160 7.396641 6.232335 2.647490 3.061983 47 H 4.426497 8.581569 6.823103 3.881605 2.514065 48 H 3.065146 7.872422 5.721175 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206858 8.807341 10.091249 7.329118 5.426666 42 H 11.086759 12.243461 13.919491 11.570076 9.483822 43 H 9.718845 11.164169 13.134056 11.538733 9.227542 44 H 6.028002 7.105916 9.058788 8.293862 6.098479 45 H 4.823537 5.523764 7.339809 6.663874 4.587491 46 H 5.805575 6.870572 8.446513 6.371682 4.036144 47 H 5.371654 6.958670 8.857627 7.540001 5.153661 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978341 4.523617 0.000000 45 H 4.562907 7.192735 6.079804 1.772981 0.000000 46 H 3.491011 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873388 5.985406 4.909551 4.820883 48 H 3.550014 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901477457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000024 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000000080 -0.000000358 2 9 0.000000363 0.000000445 0.000000432 3 9 0.000000351 0.000000936 0.000000199 4 8 0.000000019 -0.000000026 0.000000545 5 7 0.000000197 0.000000211 0.000000570 6 7 0.000000108 -0.000000257 0.000000421 7 7 0.000000171 0.000000104 0.000000853 8 7 -0.000000142 -0.000000198 -0.000000141 9 7 -0.000000345 -0.000001350 -0.000000593 10 6 -0.000000042 -0.000000046 0.000000886 11 6 0.000000104 0.000000113 0.000000568 12 6 -0.000000126 -0.000000029 0.000000364 13 6 0.000000098 0.000000105 -0.000000009 14 6 0.000000088 0.000000408 -0.000000055 15 6 0.000000098 0.000000443 -0.000000417 16 6 0.000000042 0.000000060 -0.000000236 17 6 -0.000000142 -0.000000528 -0.000000254 18 6 -0.000000096 -0.000000362 -0.000000407 19 6 -0.000000518 -0.000000979 -0.000000716 20 6 -0.000000195 -0.000000603 -0.000000347 21 6 -0.000000245 -0.000000858 -0.000000360 22 6 -0.000000257 -0.000001058 -0.000000484 23 6 -0.000000212 -0.000001017 -0.000000540 24 6 -0.000000176 -0.000000745 -0.000000331 25 6 -0.000000195 -0.000000505 -0.000000445 26 6 -0.000000076 0.000000632 0.000000063 27 6 0.000000207 0.000000659 0.000000112 28 6 0.000000250 0.000000828 0.000000387 29 6 0.000000257 0.000001013 0.000000269 30 6 0.000000247 0.000000904 0.000000384 31 6 0.000000208 0.000000592 0.000000514 32 1 0.000000041 -0.000000203 0.000000785 33 1 0.000000195 0.000000344 0.000000751 34 1 -0.000000021 0.000000191 -0.000000342 35 1 0.000000071 0.000000345 -0.000000105 36 1 -0.000000211 -0.000000564 -0.000000405 37 1 -0.000000276 -0.000000914 -0.000000405 38 1 -0.000000374 -0.000001222 -0.000000526 39 1 -0.000000257 -0.000000622 -0.000000534 40 1 -0.000000143 -0.000000312 -0.000000406 41 1 0.000000097 0.000000571 0.000000026 42 1 0.000000341 0.000001203 0.000000389 43 1 0.000000297 0.000000994 0.000000457 44 1 0.000000047 0.000000189 0.000000362 45 1 0.000000027 -0.000000151 0.000000238 46 1 0.000000009 0.000000347 -0.000000408 47 1 0.000000021 0.000000409 -0.000000472 48 1 0.000000107 0.000000583 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001350 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000092 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= -1.09D-11 DEPred=-1.20D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.10120300D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.660754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974935 6.691586 2 9 0 -2.003623 10.810994 2.800693 3 9 0 2.378673 9.373278 -0.043550 4 8 0 1.081970 8.428591 4.470359 5 7 0 1.113431 11.198616 5.093697 6 7 0 2.112952 10.926796 5.956979 7 7 0 2.706342 12.604619 4.562059 8 7 0 -0.487934 7.381318 6.489936 9 7 0 3.762714 4.214037 11.975191 10 6 0 3.041602 11.794653 5.598164 11 6 0 1.484734 12.195779 4.270857 12 6 0 -0.111027 10.433435 5.112737 13 6 0 -0.055892 9.193769 4.179898 14 6 0 -1.351451 8.339808 4.376194 15 6 0 -1.360908 7.115044 3.454440 16 6 0 -1.473499 7.892420 5.806013 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863624 7.033495 7.768712 19 6 0 2.979415 4.694990 11.263837 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114488 6.364909 10.059889 22 6 0 0.815807 5.791388 10.910031 23 6 0 2.015228 5.285472 10.389872 24 6 0 2.268826 5.362961 9.014395 25 6 0 1.328936 5.935819 8.172666 26 6 0 0.064170 9.648491 2.730731 27 6 0 1.180764 9.295838 1.972492 28 6 0 1.292580 9.728441 0.660357 29 6 0 0.325407 10.512469 0.051781 30 6 0 -0.793243 10.871529 0.796050 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993760 11.848197 6.108827 33 1 0 0.841450 12.588983 3.495912 34 1 0 0.910509 7.991741 5.326743 35 1 0 -2.211838 8.971965 4.139198 36 1 0 -2.733399 7.070412 8.955201 37 1 0 -1.028054 6.773253 10.479551 38 1 0 0.624548 5.739786 11.976432 39 1 0 3.197542 4.971945 8.612794 40 1 0 1.520119 5.990027 7.106799 41 1 0 1.956573 8.684917 2.416837 42 1 0 0.447542 10.832050 -0.976962 43 1 0 -1.582533 11.482809 0.372540 44 1 0 -0.939798 11.085925 4.832625 45 1 0 -0.256295 10.108692 6.144610 46 1 0 -0.477087 6.499360 3.636595 47 1 0 -2.252747 6.509400 3.634600 48 1 0 -1.361431 7.422666 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240815 4.790537 0.000000 5 N 5.437633 3.888977 5.596786 2.839467 0.000000 6 N 5.918184 5.188616 6.204061 3.084476 1.348401 7 N 7.623486 5.338846 5.635652 4.481763 2.190172 8 N 2.553851 5.260275 7.407549 2.764067 4.368708 9 N 9.343695 12.686287 13.152318 9.015063 10.156672 10 C 7.200606 5.852155 6.175069 4.054932 2.080286 11 C 6.592683 4.030837 5.232567 3.793906 1.345090 12 C 4.083427 3.011647 5.823216 2.419771 1.444008 13 C 4.031020 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002380 5.875034 2.436860 3.842295 15 C 3.713122 3.807954 5.596430 2.953837 5.048274 16 C 1.735385 4.222683 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522846 4.978927 5.913622 18 C 2.540977 6.344312 8.776019 4.075630 5.330354 19 C 8.184338 11.569830 12.251705 7.980690 9.156946 20 C 3.980199 7.628677 9.475727 4.753260 6.040100 21 C 4.696307 8.719657 10.832618 6.077265 7.038150 22 C 6.070202 9.945200 11.629851 6.963840 7.947102 23 C 6.760150 10.211669 11.211536 6.766890 7.989241 24 C 6.292577 9.302955 9.906618 5.608474 7.124722 25 C 4.977728 7.983192 8.967958 4.470121 6.101107 26 C 5.258972 2.373199 3.623438 2.355924 3.014538 27 C 6.417998 3.622421 2.346361 2.645981 3.656093 28 C 7.587220 4.076508 1.342097 4.031139 4.674186 29 C 7.832236 3.615248 2.350053 4.943558 5.149048 30 C 6.917964 2.342494 3.607040 4.794259 4.712978 31 C 5.597730 1.353304 4.065543 3.683144 3.682951 32 H 7.984181 6.927347 6.825355 4.780878 3.122297 33 H 6.780890 3.426224 5.023107 4.279749 2.135418 34 H 4.107566 4.777163 5.736219 0.976541 3.221729 35 H 2.841471 2.284070 6.223281 3.354712 4.114177 36 H 2.448494 7.238956 10.602547 6.042806 6.837497 37 H 4.420316 8.730403 11.362287 6.580481 7.292270 38 H 6.767611 10.808266 12.679085 7.986241 8.798288 39 H 7.118224 9.743055 9.745490 5.795154 7.449764 40 H 4.921010 7.362135 7.956821 3.617926 5.598872 41 H 6.556373 4.511176 2.589501 2.246683 3.767645 42 H 8.865996 4.503258 2.593943 5.987688 6.118062 43 H 7.358191 2.554326 4.507151 5.763674 5.444108 44 H 4.150895 2.309991 6.141864 3.358601 2.072825 45 H 3.490245 3.837728 6.765886 2.723382 2.041690 46 H 4.206332 4.649648 5.473412 2.616821 5.170676 47 H 3.463859 4.388755 6.571198 3.937273 5.953894 48 H 4.608617 3.471175 4.877804 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165245 11.245991 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932382 0.000000 11 C 2.201813 1.320710 5.656391 11.324935 2.084822 12 C 2.429451 3.599285 3.369592 10.038927 3.468086 13 C 3.296253 4.405665 2.967813 10.007301 4.286088 14 C 4.603637 5.889723 2.476342 10.045966 5.720846 15 C 5.732352 6.921328 3.169735 10.357149 6.773211 16 C 4.700305 6.420539 1.303961 8.888599 5.971328 17 C 6.012183 8.027282 2.305312 7.756420 7.328325 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230972 10.370661 6.482978 1.162281 9.083442 20 C 5.612499 7.850212 2.461056 5.390269 6.832288 21 C 6.527341 8.781640 3.730565 4.829838 7.703896 22 C 7.251740 9.502157 4.874922 3.508114 8.319212 23 C 7.175279 9.381415 5.086049 2.591316 8.147597 24 C 6.350461 8.512128 4.248104 3.509707 7.323556 25 C 5.516684 7.707569 2.867414 4.831874 6.624743 26 C 4.029919 4.367325 4.424535 11.343393 4.657605 27 C 4.405126 4.470042 5.182397 11.512826 4.780407 28 C 5.492110 5.049198 6.531708 12.827146 5.631186 29 C 6.183716 5.512581 7.205239 13.915928 6.307462 30 C 5.923193 5.425267 6.685441 13.785940 6.214378 31 C 4.914952 4.873030 5.359981 12.565631 5.439401 32 H 2.099875 2.149909 6.339071 9.630576 1.081780 33 H 3.230547 2.148194 6.152333 12.270765 3.145011 34 H 3.233824 5.008833 1.918665 8.161371 4.367765 35 H 5.082273 6.128906 3.320838 10.942391 6.139607 36 H 6.880999 8.917282 3.349076 7.712243 8.181612 37 H 6.897210 9.108636 4.071671 5.633648 8.099660 38 H 8.084197 10.316624 5.833857 3.489412 9.120629 39 H 6.609836 8.654908 4.888183 3.492787 7.460674 40 H 5.103453 7.185795 2.519621 5.646646 6.187453 41 H 4.193218 4.530805 4.925963 10.705747 4.579147 42 H 7.131767 6.238985 8.278721 14.917999 7.133585 43 H 6.719503 6.099589 7.445999 14.697898 6.984771 44 H 3.257111 3.959037 4.083499 10.970538 4.115809 45 H 2.513530 4.184655 2.758890 9.213852 3.743954 46 H 5.629802 6.947294 2.986557 9.629683 6.653499 47 H 6.630698 7.912296 3.468104 10.536599 7.734314 48 H 6.079520 6.931704 4.176628 11.319182 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787855 2.542523 1.564050 0.000000 15 C 5.880314 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204866 4.782275 4.812770 3.912265 4.670022 18 C 6.663254 4.379520 4.266005 3.667916 4.343602 19 C 10.363285 8.961953 8.923804 8.915196 9.256443 20 C 7.376896 5.359685 5.278818 4.930376 5.474305 21 C 8.370750 6.405250 6.525349 6.142857 6.763743 22 C 9.248910 7.484400 7.591492 7.340469 7.878832 23 C 9.245329 7.672720 7.624179 7.538423 7.927537 24 C 8.354840 6.826151 6.591795 6.594008 6.867159 25 C 7.378040 5.627184 5.336120 5.232288 5.557651 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712754 3.581060 2.532267 3.619929 3.662257 28 C 4.377259 4.721316 3.806760 4.767247 4.655937 29 C 4.688089 5.080355 4.350369 5.121802 5.095512 30 C 4.360860 4.392168 3.848246 4.420253 4.636859 31 C 3.670338 3.108356 2.562046 3.123345 3.615401 32 H 3.129562 4.454550 5.212143 6.624355 7.623711 33 H 1.081186 2.857923 3.577784 4.862015 5.900517 34 H 4.372479 2.655411 1.921993 2.478137 3.071393 35 H 4.906624 2.738080 2.167707 1.093643 2.154328 36 H 8.124353 5.740321 5.872070 4.948581 5.669576 37 H 8.617759 6.560530 6.818330 6.309488 7.041292 38 H 10.089384 8.347558 8.554469 8.272141 8.857637 39 H 8.600576 7.281820 6.932474 7.069980 7.209782 40 H 6.823136 5.136224 4.616765 4.606907 4.785991 41 H 3.998272 3.821016 2.723477 3.860207 3.814027 42 H 5.520428 6.128240 5.434207 6.172837 6.060028 43 H 5.011321 5.073065 4.697479 5.095203 5.350196 44 H 2.725017 1.091360 2.188058 2.814062 4.224290 45 H 3.301222 1.091477 2.176543 2.730497 4.173621 46 H 6.058071 4.217812 2.780723 2.167664 1.092422 47 H 6.834361 4.708493 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026442 2.501540 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751543 10.288329 6.759540 27 C 4.869351 7.232397 6.549342 10.522929 7.366387 28 C 6.123720 8.524808 7.901940 11.858112 8.746124 29 C 6.573577 8.983548 8.547987 12.907247 9.543148 30 C 5.868353 8.212473 7.959489 12.726238 9.090409 31 C 4.526730 6.850622 6.606919 11.485196 7.761884 32 H 6.755056 7.924995 7.037808 8.875324 7.129680 33 H 5.723046 7.621169 7.213011 11.279480 8.074450 34 H 2.433734 4.182069 3.166858 7.099156 3.777700 35 H 2.118687 4.260686 4.329979 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738454 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886712 7.129849 6.270826 9.758848 6.901169 42 H 7.638100 10.050519 9.624706 13.925194 10.613753 43 H 6.513479 8.772833 8.661211 13.620066 9.866844 44 H 3.380946 5.136995 5.004857 9.877487 6.125034 45 H 2.551097 3.918059 3.530353 8.123083 4.475497 46 H 2.764024 4.794089 4.184387 8.566095 5.079599 47 H 2.689796 4.480944 4.392632 9.427240 5.577712 48 H 3.434259 5.704081 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033081 9.074313 9.028012 7.919009 6.708071 27 C 8.699081 9.606975 9.361178 8.138784 7.053640 28 C 10.081884 10.990156 10.720338 9.476309 8.415467 29 C 10.842416 11.850346 11.706969 10.517736 9.375583 30 C 10.324197 11.431951 11.451330 10.356727 9.125751 31 C 8.970246 10.101700 10.182175 9.139722 7.877102 32 H 7.909174 8.356786 8.081540 7.312728 6.805654 33 H 9.096081 10.058684 10.111662 9.203610 8.147039 34 H 5.108803 6.001969 5.846329 4.728031 3.535699 35 H 6.800750 8.070123 8.398169 7.541141 6.166370 36 H 2.928610 4.249014 5.271978 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251543 9.044789 8.667695 7.393285 6.409448 42 H 11.919870 12.916830 12.744688 11.534956 10.414682 43 H 11.054084 12.214051 12.316566 11.267970 10.004384 44 H 7.091784 8.249190 8.559230 7.780410 6.544204 45 H 5.418988 6.519031 6.815095 6.093756 4.902941 46 H 6.434925 7.421299 7.300131 6.144280 4.914798 47 H 6.773283 7.928648 8.083768 7.120473 5.809603 48 H 7.826722 8.928719 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629557 5.615759 6.440152 7.206163 7.217678 33 H 3.136265 3.644276 4.052973 4.054658 3.593205 34 H 3.193805 3.608976 4.993723 5.875513 5.632330 35 H 2.760739 4.038472 4.995552 5.051509 4.098463 36 H 7.294992 8.308515 9.595732 10.023719 9.207847 37 H 8.336915 9.143979 10.513565 11.160286 10.517661 38 H 10.053606 10.631731 12.017038 12.847774 12.383290 39 H 8.141668 8.176616 9.460147 10.594221 10.575109 40 H 5.886775 6.115935 7.455476 8.464816 8.307001 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985167 4.922814 4.978561 4.044921 45 H 3.459632 4.486918 5.711448 6.133839 5.429303 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723964 5.637170 5.958862 5.405154 48 H 2.663112 3.187373 3.925203 4.234866 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431993 4.999034 4.948873 0.000000 35 H 2.827370 7.117696 4.776945 3.481401 0.000000 36 H 7.848137 8.728329 8.546227 5.224234 5.204019 37 H 9.140586 8.371194 9.278414 5.638631 6.814378 38 H 11.037126 9.115540 10.903108 7.026481 8.939480 39 H 9.435242 7.361158 9.473801 5.014759 8.079270 40 H 7.117519 6.436847 7.552835 2.747195 5.623710 41 H 3.368710 5.271362 4.201147 3.168958 4.519355 42 H 3.389585 7.988530 4.821678 6.929530 6.058655 43 H 2.135534 8.008342 4.105456 6.553392 4.570347 44 H 2.801730 5.152644 2.686788 3.638924 2.562763 45 H 4.102388 4.592398 3.791106 2.551827 3.022908 46 H 4.247162 7.396652 6.232322 2.647494 3.061983 47 H 4.426493 8.581573 6.823094 3.881607 2.514064 48 H 3.065146 7.872433 5.721161 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206867 8.807372 10.091280 7.329122 5.426662 42 H 11.086756 12.243483 13.919515 11.570079 9.483817 43 H 9.718838 11.164185 13.134072 11.538728 9.227532 44 H 6.028016 7.105962 9.058828 8.293853 6.098461 45 H 4.823548 5.523810 7.339849 6.663865 4.587468 46 H 5.805568 6.870562 8.446505 6.371691 4.036158 47 H 5.371644 6.958652 8.857612 7.540015 5.153681 48 H 6.700746 8.106605 9.918250 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978333 4.523603 0.000000 45 H 4.562917 7.192733 6.079794 1.772981 0.000000 46 H 3.491012 6.396252 6.058946 4.762474 4.400701 47 H 4.892258 6.873380 5.985400 4.909549 4.820879 48 H 3.550006 5.132241 4.546220 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896542832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1281 220. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000000228 -0.000000100 2 9 -0.000000039 0.000000663 0.000000207 3 9 0.000000171 0.000001002 0.000000306 4 8 0.000000090 0.000000383 -0.000000602 5 7 -0.000000072 -0.000000140 0.000000461 6 7 -0.000000025 0.000000015 0.000000684 7 7 0.000000085 0.000000110 0.000000868 8 7 0.000000015 -0.000000128 -0.000000398 9 7 -0.000000448 -0.000001222 -0.000000687 10 6 0.000000196 -0.000000162 0.000000528 11 6 0.000000209 0.000000285 0.000000924 12 6 0.000000297 0.000000173 0.000000283 13 6 0.000000065 0.000000426 0.000000240 14 6 0.000000012 0.000000035 -0.000000173 15 6 0.000000005 0.000000380 -0.000000241 16 6 -0.000000131 -0.000000121 -0.000000146 17 6 -0.000000173 -0.000000284 -0.000000467 18 6 -0.000000212 -0.000000444 -0.000000205 19 6 -0.000000252 -0.000001254 -0.000000526 20 6 -0.000000197 -0.000000564 -0.000000452 21 6 -0.000000285 -0.000000819 -0.000000453 22 6 -0.000000306 -0.000001001 -0.000000515 23 6 -0.000000351 -0.000000909 -0.000000444 24 6 -0.000000322 -0.000000655 -0.000000622 25 6 -0.000000131 -0.000000564 -0.000000429 26 6 0.000000385 0.000000380 0.000000344 27 6 0.000000163 0.000000575 0.000000240 28 6 0.000000228 0.000000907 0.000000115 29 6 0.000000339 0.000000981 0.000000482 30 6 0.000000290 0.000000868 0.000000387 31 6 0.000000181 0.000000720 0.000000017 32 1 0.000000054 -0.000000214 0.000000768 33 1 0.000000175 0.000000360 0.000000789 34 1 -0.000000011 -0.000000208 0.000000277 35 1 0.000000072 0.000000275 0.000000042 36 1 -0.000000167 -0.000000582 -0.000000404 37 1 -0.000000265 -0.000000869 -0.000000369 38 1 -0.000000360 -0.000001194 -0.000000485 39 1 -0.000000208 -0.000000672 -0.000000526 40 1 -0.000000132 -0.000000349 -0.000000432 41 1 0.000000184 0.000000473 0.000000190 42 1 0.000000351 0.000001165 0.000000481 43 1 0.000000304 0.000000975 0.000000469 44 1 0.000000127 0.000000106 0.000000469 45 1 -0.000000013 -0.000000066 0.000000306 46 1 0.000000063 0.000000371 -0.000000412 47 1 0.000000045 0.000000389 -0.000000507 48 1 0.000000116 0.000000633 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000099 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= 3.59D-11 DEPred=-1.66D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.22979460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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-0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.729710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963644 7.974929 6.691587 2 9 0 -2.003628 10.810990 2.800683 3 9 0 2.378694 9.373288 -0.043529 4 8 0 1.081964 8.428585 4.470358 5 7 0 1.113423 11.198612 5.093704 6 7 0 2.112956 10.926783 5.956969 7 7 0 2.706325 12.604627 4.562065 8 7 0 -0.487941 7.381311 6.489930 9 7 0 3.762724 4.214049 11.975182 10 6 0 3.041600 11.794646 5.598153 11 6 0 1.484713 12.195790 4.270874 12 6 0 -0.111032 10.433428 5.112745 13 6 0 -0.055897 9.193765 4.179901 14 6 0 -1.351457 8.339802 4.376191 15 6 0 -1.360911 7.115041 3.454435 16 6 0 -1.473507 7.892411 5.806009 17 6 0 -2.183348 7.278046 8.048581 18 6 0 -0.863627 7.033492 7.768709 19 6 0 2.979422 4.694999 11.263829 20 6 0 0.123863 6.440387 8.680171 21 6 0 -0.114473 6.364940 10.059889 22 6 0 0.815825 5.791421 10.910030 23 6 0 2.015232 5.285478 10.389865 24 6 0 2.268813 5.362937 9.014383 25 6 0 1.328921 5.935793 8.172655 26 6 0 0.064170 9.648492 2.730736 27 6 0 1.180770 9.295842 1.972504 28 6 0 1.292596 9.728447 0.660370 29 6 0 0.325425 10.512475 0.051789 30 6 0 -0.793231 10.871531 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993765 11.848184 6.108804 33 1 0 0.841418 12.589003 3.495944 34 1 0 0.910504 7.991731 5.326742 35 1 0 -2.211844 8.971959 4.139196 36 1 0 -2.733398 7.070412 8.955204 37 1 0 -1.028027 6.773307 10.479554 38 1 0 0.624579 5.739843 11.976435 39 1 0 3.197518 4.971899 8.612778 40 1 0 1.520091 5.989977 7.106785 41 1 0 1.956577 8.684921 2.416855 42 1 0 0.447568 10.832057 -0.976952 43 1 0 -1.582520 11.482809 0.372535 44 1 0 -0.939805 11.085916 4.832637 45 1 0 -0.256298 10.108682 6.144617 46 1 0 -0.477087 6.499360 3.636588 47 1 0 -2.252747 6.509393 3.634592 48 1 0 -1.361433 7.422666 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909583 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790527 0.000000 5 N 5.437632 3.888984 5.596775 2.839472 0.000000 6 N 5.918190 5.188623 6.204027 3.084470 1.348401 7 N 7.623484 5.338844 5.635636 4.481773 2.190172 8 N 2.553851 5.260281 7.407541 2.764065 4.368707 9 N 9.343694 12.686287 13.152289 9.015052 10.156656 10 C 7.200610 5.852157 6.175031 4.054931 2.080287 11 C 6.592678 4.030838 5.232571 3.793921 1.345090 12 C 4.083424 3.011661 5.823212 2.419772 1.444008 13 C 4.031019 2.882935 4.878199 1.401640 2.494345 14 C 2.844879 3.002386 5.875037 2.436860 3.842298 15 C 3.713127 3.807955 5.596434 2.953834 5.048276 16 C 1.735386 4.222691 7.158880 2.932896 4.257998 17 C 1.713459 6.328857 9.522842 4.978924 5.913615 18 C 2.540977 6.344318 8.776010 4.075626 5.330347 19 C 8.184337 11.569830 12.251678 7.980680 9.156931 20 C 3.980199 7.628680 9.475712 4.753253 6.040089 21 C 4.696307 8.719652 10.832594 6.077248 7.038118 22 C 6.070202 9.945195 11.629824 6.963824 7.947071 23 C 6.760149 10.211670 11.211513 6.766881 7.989227 24 C 6.292575 9.302962 9.906603 5.608474 7.124729 25 C 4.977726 7.983202 8.967948 4.470124 6.101119 26 C 5.258974 2.373201 3.623438 2.355921 3.014535 27 C 6.418000 3.622422 2.346361 2.645973 3.656085 28 C 7.587224 4.076509 1.342097 4.031131 4.674177 29 C 7.832243 3.615248 2.350053 4.943551 5.149042 30 C 6.917973 2.342494 3.607040 4.794255 4.712976 31 C 5.597737 1.353304 4.065544 3.683143 3.682951 32 H 7.984189 6.927348 6.825304 4.780873 3.122297 33 H 6.780878 3.426223 5.023138 4.279770 2.135418 34 H 4.107567 4.777171 5.736209 0.976542 3.221734 35 H 2.841473 2.284077 6.223287 3.354712 4.114180 36 H 2.448495 7.238965 10.602543 6.042802 6.837488 37 H 4.420317 8.730392 11.362259 6.580459 7.292223 38 H 6.767612 10.808257 12.679053 7.986221 8.798245 39 H 7.118222 9.743067 9.745479 5.795161 7.449785 40 H 4.921007 7.362152 7.956820 3.617943 5.598907 41 H 6.556371 4.511177 2.589502 2.246671 3.767635 42 H 8.866004 4.503257 2.593942 5.987681 6.118054 43 H 7.358202 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310009 6.141867 3.358602 2.072824 45 H 3.490244 3.837746 6.765881 2.723383 2.041691 46 H 4.206339 4.649647 5.473410 2.616815 5.170675 47 H 3.463869 4.388758 6.571204 3.937270 5.953896 48 H 4.608622 3.471171 4.877813 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165229 11.245980 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932369 0.000000 11 C 2.201813 1.320710 5.656393 11.324922 2.084822 12 C 2.429452 3.599285 3.369587 10.038909 3.468086 13 C 3.296248 4.405667 2.967809 10.007289 4.286084 14 C 4.603639 5.889726 2.476340 10.045962 5.720847 15 C 5.732348 6.921330 3.169734 10.357148 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971334 17 C 6.012184 8.027276 2.305312 7.756419 7.328325 18 C 5.224956 7.352868 1.377458 6.859067 6.529219 19 C 8.230957 10.370652 6.482976 1.162281 9.083432 20 C 5.612493 7.850207 2.461055 5.390268 6.832284 21 C 6.527312 8.781609 3.730562 4.829838 7.703868 22 C 7.251711 9.502127 4.874919 3.508114 8.319184 23 C 7.175266 9.381407 5.086047 2.591316 8.147589 24 C 6.350469 8.512146 4.248104 3.509706 7.323572 25 C 5.516699 7.707590 2.867415 4.831874 6.624764 26 C 4.029905 4.367320 4.424532 11.343379 4.657591 27 C 4.405100 4.470034 5.182390 11.512805 4.780381 28 C 5.492081 5.049184 6.531702 12.827123 5.631154 29 C 6.183694 5.512565 7.205236 13.915908 6.307434 30 C 5.923180 5.425255 6.685440 13.785927 6.214360 31 C 4.914945 4.873023 5.359981 12.565622 5.439391 32 H 2.099875 2.149909 6.339077 9.630565 1.081780 33 H 3.230546 2.148194 6.152334 12.270752 3.145010 34 H 3.233822 5.008843 1.918663 8.161359 4.367767 35 H 5.082277 6.128906 3.320837 10.942387 6.139609 36 H 6.881000 8.917274 3.349076 7.712242 8.181612 37 H 6.897167 9.108586 4.071665 5.633649 8.099616 38 H 8.084156 10.316579 5.833853 3.489413 9.120587 39 H 6.609859 8.654945 4.888185 3.492786 7.460707 40 H 5.103491 7.185843 2.519625 5.646646 6.187499 41 H 4.193186 4.530799 4.925953 10.705722 4.579118 42 H 7.131742 6.238966 8.278717 14.917978 7.133553 43 H 6.719495 6.099576 7.446000 14.697888 6.984756 44 H 3.257115 3.959034 4.083492 10.970519 4.115811 45 H 2.513536 4.184656 2.758886 9.213833 3.743959 46 H 5.629793 6.947295 2.986556 9.629682 6.653492 47 H 6.630696 7.912299 3.468103 10.536599 7.734312 48 H 6.079514 6.931704 4.176626 11.319180 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965421 2.519398 1.503142 2.479292 17 C 7.204856 4.782266 4.812766 3.912265 4.670028 18 C 6.663247 4.379510 4.265999 3.667915 4.343604 19 C 10.363273 8.961936 8.923794 8.915192 9.256442 20 C 7.376888 5.359671 5.278810 4.930374 5.474306 21 C 8.370717 6.405220 6.525331 6.142852 6.763748 22 C 9.248878 7.484371 7.591475 7.340464 7.878836 23 C 9.245318 7.672704 7.624168 7.538419 7.927536 24 C 8.354853 6.826150 6.591794 6.594006 6.867153 25 C 7.378057 5.627187 5.336121 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095516 30 C 4.360860 4.392173 3.848247 4.420258 4.636862 31 C 3.670339 3.108363 2.562049 3.123349 3.615403 32 H 3.129562 4.454551 5.212137 6.624356 7.623704 33 H 1.081186 2.857921 3.577795 4.862021 5.900529 34 H 4.372491 2.655412 1.921994 2.478139 3.071392 35 H 4.906625 2.738084 2.167709 1.093643 2.154328 36 H 8.124340 5.740311 5.872066 4.948582 5.669583 37 H 8.617708 6.560488 6.818305 6.309481 7.041299 38 H 10.089338 8.347521 8.554447 8.272135 8.857642 39 H 8.600606 7.281829 6.932479 7.069980 7.209774 40 H 6.823178 5.136245 4.616779 4.606909 4.785980 41 H 3.998280 3.821009 2.723473 3.860207 3.814030 42 H 5.520427 6.128242 5.434207 6.172841 6.060033 43 H 5.011318 5.073073 4.697482 5.095208 5.350198 44 H 2.725011 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058077 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288317 6.759532 27 C 4.869350 7.232393 6.549334 10.522909 7.366374 28 C 6.123721 8.524806 7.901933 11.858091 8.746112 29 C 6.573579 8.983549 8.547983 12.907229 9.543139 30 C 5.868358 8.212476 7.959489 12.726227 9.090405 31 C 4.526735 6.850625 6.606919 11.485188 7.761881 32 H 6.755063 7.924999 7.037812 8.875315 7.129680 33 H 5.723046 7.621154 7.213002 11.279468 8.074440 34 H 2.433737 4.182066 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886709 7.129840 6.270814 9.758824 6.901152 42 H 7.638103 10.050520 9.624703 13.925174 10.613744 43 H 6.513485 8.772839 8.661213 13.620057 9.866842 44 H 3.380942 5.136981 5.004844 9.877469 6.125018 45 H 2.551100 3.918048 3.530342 8.123064 4.475483 46 H 2.764025 4.794096 4.184391 8.566094 5.079601 47 H 2.689797 4.480953 4.392636 9.427241 5.577714 48 H 3.434259 5.704085 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074296 9.028001 7.919006 6.708071 27 C 8.699059 9.606952 9.361160 8.138774 7.053634 28 C 10.081863 10.990133 10.720320 9.476298 8.415460 29 C 10.842399 11.850327 11.706954 10.517728 9.375580 30 C 10.324184 11.431937 11.451321 10.356724 9.125752 31 C 8.970234 10.101688 10.182168 9.139722 7.877106 32 H 7.909150 8.356761 8.081534 7.312747 6.805677 33 H 9.096047 10.058651 10.111651 9.203623 8.147055 34 H 5.108787 6.001953 5.846319 4.728029 3.535700 35 H 6.800744 8.070118 8.398165 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251517 9.044760 8.667673 7.393271 6.409438 42 H 11.919852 12.916810 12.744671 11.534947 10.414677 43 H 11.054075 12.214040 12.316559 11.267970 10.004387 44 H 7.091752 8.249159 8.559212 7.780407 6.544204 45 H 5.418955 6.519000 6.815077 6.093755 4.902944 46 H 6.434932 7.421304 7.300131 6.144274 4.914791 47 H 6.773294 7.928658 8.083769 7.120465 5.809593 48 H 7.826725 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615725 6.440111 7.206127 7.217655 33 H 3.136283 3.644303 4.053001 4.054679 3.593218 34 H 3.193804 3.608970 4.993716 5.875509 5.632329 35 H 2.760742 4.038476 4.995558 5.051517 4.098471 36 H 7.294990 8.308510 9.595730 10.023721 9.207852 37 H 8.336892 9.143952 10.513539 11.160264 10.517643 38 H 10.053584 10.631703 12.017010 12.847750 12.383271 39 H 8.141671 8.176613 9.460141 10.594217 10.575111 40 H 5.886785 6.115940 7.455479 8.464820 8.307009 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978569 4.044932 45 H 3.459633 4.486914 5.711445 6.133841 5.429310 46 H 3.321228 3.652119 4.734623 5.440580 5.223455 47 H 4.004872 4.723968 5.637176 5.958869 5.405160 48 H 2.663114 3.187380 3.925211 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479177 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999034 4.948890 0.000000 35 H 2.827377 7.117697 4.776944 3.481404 0.000000 36 H 7.848141 8.728334 8.546208 5.224231 5.204020 37 H 9.140568 8.371154 9.278359 5.638610 6.814369 38 H 11.037109 9.115499 10.903061 7.026462 8.939473 39 H 9.435247 7.361194 9.473831 5.014763 8.079271 40 H 7.117531 6.436895 7.552875 2.747211 5.623712 41 H 3.368710 5.271324 4.201175 3.168947 4.519357 42 H 3.389584 7.988489 4.821698 6.929525 6.058664 43 H 2.135534 8.008323 4.105463 6.553393 4.570356 44 H 2.801741 5.152646 2.686777 3.638924 2.562765 45 H 4.102397 4.592405 3.791100 2.551828 3.022915 46 H 4.247160 7.396640 6.232335 2.647490 3.061983 47 H 4.426497 8.581568 6.823103 3.881605 2.514066 48 H 3.065146 7.872422 5.721175 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206858 8.807340 10.091247 7.329115 5.426664 42 H 11.086759 12.243462 13.919490 11.570074 9.483820 43 H 9.718846 11.164170 13.134056 11.538731 9.227541 44 H 6.028002 7.105917 9.058788 8.293860 6.098478 45 H 4.823537 5.523764 7.339809 6.663873 4.587489 46 H 5.805576 6.870572 8.446513 6.371682 4.036144 47 H 5.371655 6.958670 8.857627 7.540001 5.153661 48 H 6.700752 8.106609 9.918253 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978341 4.523618 0.000000 45 H 4.562907 7.192735 6.079804 1.772981 0.000000 46 H 3.491010 6.396249 6.058943 4.762472 4.400700 47 H 4.892261 6.873388 5.985406 4.909551 4.820883 48 H 3.550014 5.132246 4.546220 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9901887575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000031 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3108. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3108. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000055 -0.000000421 2 9 0.000000426 0.000000419 0.000000413 3 9 0.000000387 0.000000926 0.000000170 4 8 -0.000000023 -0.000000068 0.000000668 5 7 0.000000264 0.000000228 0.000000631 6 7 0.000000093 -0.000000254 0.000000332 7 7 0.000000231 0.000000142 0.000000835 8 7 -0.000000241 -0.000000183 -0.000000118 9 7 -0.000000395 -0.000001322 -0.000000640 10 6 -0.000000081 -0.000000074 0.000000961 11 6 0.000000025 0.000000070 0.000000529 12 6 -0.000000168 -0.000000027 0.000000387 13 6 0.000000088 0.000000077 -0.000000055 14 6 0.000000063 0.000000453 -0.000000026 15 6 0.000000110 0.000000445 -0.000000436 16 6 0.000000149 0.000000056 -0.000000228 17 6 -0.000000123 -0.000000554 -0.000000208 18 6 -0.000000000 -0.000000365 -0.000000471 19 6 -0.000000222 -0.000001158 -0.000000439 20 6 -0.000000202 -0.000000615 -0.000000323 21 6 -0.000000253 -0.000000843 -0.000000438 22 6 -0.000000451 -0.000000977 -0.000000413 23 6 -0.000000316 -0.000000954 -0.000000656 24 6 -0.000000144 -0.000000728 -0.000000531 25 6 -0.000000278 -0.000000463 -0.000000452 26 6 -0.000000072 0.000000647 0.000000004 27 6 0.000000148 0.000000681 0.000000157 28 6 0.000000280 0.000000789 0.000000462 29 6 0.000000248 0.000001030 0.000000210 30 6 0.000000203 0.000000919 0.000000412 31 6 0.000000215 0.000000556 0.000000638 32 1 0.000000054 -0.000000194 0.000000788 33 1 0.000000200 0.000000348 0.000000747 34 1 0.000000006 0.000000241 -0.000000441 35 1 0.000000078 0.000000333 -0.000000109 36 1 -0.000000227 -0.000000567 -0.000000387 37 1 -0.000000263 -0.000000926 -0.000000398 38 1 -0.000000353 -0.000001240 -0.000000482 39 1 -0.000000216 -0.000000642 -0.000000520 40 1 -0.000000136 -0.000000316 -0.000000379 41 1 0.000000088 0.000000584 0.000000001 42 1 0.000000343 0.000001212 0.000000361 43 1 0.000000292 0.000001003 0.000000444 44 1 0.000000059 0.000000187 0.000000361 45 1 0.000000030 -0.000000146 0.000000214 46 1 -0.000000004 0.000000345 -0.000000412 47 1 0.000000022 0.000000408 -0.000000472 48 1 0.000000105 0.000000571 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000753 RMS 0.000000108 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= 6.82D-12 DEPred=-1.73D-11 R=-3.94D-01 Trust test=-3.94D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.46862220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05288 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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-0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 0.00000 0.00000 -0.00001 -0.00001 3.03480 D32 -1.13500 -0.00000 0.00000 -0.00001 -0.00001 -1.13501 D33 3.04759 0.00000 0.00000 -0.00000 -0.00000 3.04758 D34 -1.11839 0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00001 -0.00001 0.99498 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00001 -0.00001 3.08362 D39 -1.05004 -0.00000 0.00000 -0.00000 -0.00000 -1.05005 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03367 D44 1.03056 -0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00001 0.00001 -0.01420 D49 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D50 2.06729 0.00000 0.00000 0.00001 0.00001 2.06729 D51 -1.05777 0.00000 0.00000 0.00001 0.00001 -1.05776 D52 -2.11311 -0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 -0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10116 0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 0.00000 0.00000 -1.13213 D58 0.96334 -0.00000 0.00000 0.00000 0.00000 0.96334 D59 3.05497 -0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08518 0.00000 0.00000 0.00000 0.00000 3.08518 D61 -1.10253 -0.00000 0.00000 0.00000 0.00000 -1.10253 D62 0.98909 -0.00000 0.00000 0.00000 0.00000 0.98909 D63 2.36195 0.00000 0.00000 0.00001 0.00001 2.36196 D64 -0.80657 0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77276 0.00000 0.00000 0.00001 0.00001 -1.77275 D66 1.34190 -0.00000 0.00000 0.00000 0.00000 1.34190 D67 0.30123 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87531 0.00000 0.00000 0.00003 0.00003 2.87534 D74 -0.26788 0.00000 0.00000 0.00003 0.00003 -0.26785 D75 -0.28251 0.00000 0.00000 0.00003 0.00003 -0.28248 D76 2.85749 0.00000 0.00000 0.00003 0.00003 2.85752 D77 3.12958 -0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.208323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974935 6.691586 2 9 0 -2.003623 10.810995 2.800694 3 9 0 2.378671 9.373276 -0.043553 4 8 0 1.081970 8.428592 4.470359 5 7 0 1.113432 11.198616 5.093697 6 7 0 2.112952 10.926797 5.956981 7 7 0 2.706346 12.604616 4.562059 8 7 0 -0.487933 7.381320 6.489936 9 7 0 3.762714 4.214037 11.975192 10 6 0 3.041603 11.794653 5.598166 11 6 0 1.484738 12.195777 4.270855 12 6 0 -0.111026 10.433436 5.112737 13 6 0 -0.055892 9.193769 4.179897 14 6 0 -1.351451 8.339809 4.376194 15 6 0 -1.360909 7.115045 3.454441 16 6 0 -1.473499 7.892421 5.806013 17 6 0 -2.183346 7.278047 8.048581 18 6 0 -0.863623 7.033496 7.768712 19 6 0 2.979415 4.694990 11.263838 20 6 0 0.123864 6.440387 8.680176 21 6 0 -0.114491 6.364904 10.059889 22 6 0 0.815804 5.791382 10.910031 23 6 0 2.015228 5.285472 10.389872 24 6 0 2.268829 5.362967 9.014396 25 6 0 1.328938 5.935825 8.172667 26 6 0 0.064170 9.648491 2.730731 27 6 0 1.180762 9.295837 1.972491 28 6 0 1.292578 9.728440 0.660355 29 6 0 0.325404 10.512468 0.051780 30 6 0 -0.793245 10.871529 0.796050 31 6 0 -0.902963 10.438553 2.106962 32 1 0 3.993760 11.848197 6.108831 33 1 0 0.841456 12.588979 3.495908 34 1 0 0.910510 7.991742 5.326743 35 1 0 -2.211838 8.971966 4.139199 36 1 0 -2.733399 7.070412 8.955201 37 1 0 -1.028059 6.773243 10.479550 38 1 0 0.624543 5.739776 11.976431 39 1 0 3.197547 4.971955 8.612796 40 1 0 1.520124 5.990037 7.106801 41 1 0 1.956572 8.684916 2.416836 42 1 0 0.447539 10.832048 -0.976963 43 1 0 -1.582535 11.482808 0.372540 44 1 0 -0.939796 11.085927 4.832624 45 1 0 -0.256295 10.108694 6.144609 46 1 0 -0.477088 6.499361 3.636595 47 1 0 -2.252748 6.509402 3.634601 48 1 0 -1.361431 7.422666 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240814 4.790538 0.000000 5 N 5.437634 3.888977 5.596787 2.839467 0.000000 6 N 5.918183 5.188617 6.204066 3.084477 1.348401 7 N 7.623487 5.338847 5.635653 4.481761 2.190172 8 N 2.553851 5.260275 7.407549 2.764068 4.368707 9 N 9.343696 12.686288 13.152321 9.015065 10.156673 10 C 7.200606 5.852156 6.175074 4.054932 2.080286 11 C 6.592685 4.030838 5.232565 3.793904 1.345090 12 C 4.083428 3.011646 5.823216 2.419771 1.444008 13 C 4.031020 2.882928 4.878201 1.401640 2.494345 14 C 2.844876 3.002380 5.875033 2.436860 3.842295 15 C 3.713120 3.807954 5.596429 2.953837 5.048274 16 C 1.735385 4.222683 7.158880 2.932895 4.257996 17 C 1.713459 6.328850 9.522846 4.978927 5.913624 18 C 2.540977 6.344312 8.776019 4.075630 5.330354 19 C 8.184338 11.569831 12.251707 7.980692 9.156947 20 C 3.980199 7.628677 9.475728 4.753261 6.040100 21 C 4.696306 8.719658 10.832621 6.077267 7.038155 22 C 6.070202 9.945201 11.629854 6.963843 7.947106 23 C 6.760150 10.211669 11.211538 6.766891 7.989242 24 C 6.292577 9.302954 9.906618 5.608473 7.124719 25 C 4.977728 7.983191 8.967958 4.470119 6.101103 26 C 5.258972 2.373199 3.623438 2.355924 3.014539 27 C 6.417998 3.622421 2.346361 2.645981 3.656094 28 C 7.587220 4.076508 1.342097 4.031139 4.674187 29 C 7.832235 3.615248 2.350053 4.943558 5.149050 30 C 6.917963 2.342494 3.607040 4.794259 4.712979 31 C 5.597730 1.353304 4.065543 3.683144 3.682951 32 H 7.984180 6.927348 6.825362 4.780879 3.122297 33 H 6.780892 3.426226 5.023102 4.279745 2.135418 34 H 4.107566 4.777162 5.736219 0.976541 3.221727 35 H 2.841471 2.284070 6.223281 3.354712 4.114177 36 H 2.448494 7.238956 10.602547 6.042806 6.837499 37 H 4.420316 8.730406 11.362291 6.580485 7.292278 38 H 6.767611 10.808269 12.679089 7.986245 8.798294 39 H 7.118225 9.743053 9.745488 5.795152 7.449758 40 H 4.921010 7.362132 7.956819 3.617922 5.598864 41 H 6.556373 4.511176 2.589501 2.246684 3.767646 42 H 8.865995 4.503258 2.593943 5.987688 6.118063 43 H 7.358191 2.554326 4.507151 5.763674 5.444109 44 H 4.150897 2.309990 6.141864 3.358601 2.072825 45 H 3.490246 3.837727 6.765887 2.723382 2.041690 46 H 4.206330 4.649648 5.473412 2.616822 5.170677 47 H 3.463858 4.388755 6.571197 3.937274 5.953894 48 H 4.608616 3.471175 4.877803 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165246 11.245990 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932381 0.000000 11 C 2.201813 1.320710 5.656390 11.324935 2.084822 12 C 2.429451 3.599286 3.369592 10.038929 3.468086 13 C 3.296254 4.405665 2.967813 10.007303 4.286088 14 C 4.603637 5.889723 2.476342 10.045967 5.720846 15 C 5.732353 6.921328 3.169735 10.357150 6.773212 16 C 4.700304 6.420538 1.303961 8.888599 5.971327 17 C 6.012183 8.027283 2.305312 7.756421 7.328325 18 C 5.224956 7.352870 1.377458 6.859069 6.529217 19 C 8.230973 10.370660 6.482978 1.162281 9.083441 20 C 5.612498 7.850212 2.461056 5.390269 6.832286 21 C 6.527344 8.781644 3.730566 4.829838 7.703899 22 C 7.251744 9.502161 4.874923 3.508114 8.319215 23 C 7.175279 9.381414 5.086049 2.591316 8.147596 24 C 6.350456 8.512122 4.248104 3.509707 7.323550 25 C 5.516679 7.707562 2.867414 4.831875 6.624736 26 C 4.029921 4.367326 4.424535 11.343394 4.657607 27 C 4.405130 4.470043 5.182397 11.512828 4.780411 28 C 5.492114 5.049200 6.531708 12.827148 5.631190 29 C 6.183720 5.512584 7.205239 13.915930 6.307467 30 C 5.923195 5.425270 6.685441 13.785941 6.214381 31 C 4.914953 4.873032 5.359981 12.565632 5.439404 32 H 2.099875 2.149909 6.339069 9.630575 1.081780 33 H 3.230547 2.148194 6.152333 12.270765 3.145011 34 H 3.233824 5.008830 1.918665 8.161372 4.367764 35 H 5.082273 6.128906 3.320838 10.942392 6.139608 36 H 6.880999 8.917283 3.349076 7.712244 8.181612 37 H 6.897216 9.108644 4.071671 5.633648 8.099667 38 H 8.084203 10.316630 5.833858 3.489412 9.120635 39 H 6.609829 8.654898 4.888183 3.492787 7.460664 40 H 5.103443 7.185784 2.519620 5.646647 6.187442 41 H 4.193222 4.530805 4.925964 10.705750 4.579151 42 H 7.131770 6.238988 8.278721 14.918001 7.133589 43 H 6.719505 6.099592 7.445999 14.697900 6.984774 44 H 3.257111 3.959038 4.083500 10.970540 4.115809 45 H 2.513529 4.184655 2.758891 9.213854 3.743953 46 H 5.629804 6.947293 2.986557 9.629684 6.653500 47 H 6.630698 7.912296 3.468104 10.536600 7.734314 48 H 6.079522 6.931704 4.176628 11.319183 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787854 2.542523 1.564050 0.000000 15 C 5.880313 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965421 2.519399 1.503142 2.479291 17 C 7.204868 4.782277 4.812771 3.912265 4.670021 18 C 6.663254 4.379521 4.266005 3.667916 4.343602 19 C 10.363285 8.961955 8.923806 8.915197 9.256444 20 C 7.376896 5.359686 5.278819 4.930377 5.474305 21 C 8.370754 6.405254 6.525351 6.142858 6.763742 22 C 9.248914 7.484404 7.591495 7.340470 7.878832 23 C 9.245329 7.672722 7.624180 7.538424 7.927538 24 C 8.354835 6.826150 6.591794 6.594008 6.867160 25 C 7.378035 5.627182 5.336119 5.232287 5.557652 26 C 3.298282 2.514117 1.523572 2.534597 2.995489 27 C 3.712752 3.581060 2.532267 3.619929 3.662257 28 C 4.377258 4.721316 3.806760 4.767247 4.655936 29 C 4.688089 5.080355 4.350369 5.121801 5.095512 30 C 4.360861 4.392167 3.848245 4.420253 4.636859 31 C 3.670338 3.108355 2.562046 3.123345 3.615401 32 H 3.129562 4.454550 5.212144 6.624356 7.623712 33 H 1.081186 2.857923 3.577782 4.862015 5.900516 34 H 4.372476 2.655411 1.921993 2.478136 3.071393 35 H 4.906624 2.738079 2.167707 1.093643 2.154328 36 H 8.124355 5.740323 5.872071 4.948581 5.669575 37 H 8.617767 6.560537 6.818334 6.309490 7.041291 38 H 10.089390 8.347564 8.554473 8.272142 8.857636 39 H 8.600568 7.281816 6.932472 7.069980 7.209784 40 H 6.823126 5.136219 4.616762 4.606906 4.785993 41 H 3.998270 3.821017 2.723478 3.860207 3.814027 42 H 5.520428 6.128240 5.434207 6.172836 6.060028 43 H 5.011322 5.073064 4.697479 5.095202 5.350195 44 H 2.725017 1.091360 2.188058 2.814062 4.224290 45 H 3.301222 1.091477 2.176543 2.730496 4.173621 46 H 6.058070 4.217813 2.780723 2.167664 1.092422 47 H 6.834360 4.708492 3.511318 2.170873 1.092995 48 H 5.861859 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227990 0.000000 21 C 4.719710 3.026441 2.501541 3.716230 1.402184 22 C 5.975472 4.403745 3.772427 2.451218 2.423271 23 C 6.322908 5.203847 4.267769 1.429035 2.798956 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240983 5.751544 10.288331 6.759541 27 C 4.869351 7.232398 6.549342 10.522931 7.366388 28 C 6.123720 8.524808 7.901940 11.858114 8.746125 29 C 6.573576 8.983548 8.547987 12.907249 9.543148 30 C 5.868353 8.212473 7.959489 12.726240 9.090410 31 C 4.526730 6.850622 6.606919 11.485197 7.761884 32 H 6.755055 7.924994 7.037806 8.875322 7.129678 33 H 5.723046 7.621172 7.213012 11.279480 8.074451 34 H 2.433734 4.182069 3.166859 7.099157 3.777701 35 H 2.118687 4.260686 4.329979 9.798067 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581932 2.162283 38 H 6.863652 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886712 7.129850 6.270827 9.758850 6.901171 42 H 7.638099 10.050518 9.624706 13.925196 10.613754 43 H 6.513478 8.772833 8.661211 13.620067 9.866844 44 H 3.380947 5.136997 5.004859 9.877489 6.125036 45 H 2.551097 3.918060 3.530354 8.123085 4.475499 46 H 2.764023 4.794088 4.184387 8.566096 5.079599 47 H 2.689796 4.480943 4.392631 9.427241 5.577711 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033083 9.074315 9.028013 7.919009 6.708070 27 C 8.699084 9.606978 9.361179 8.138783 7.053639 28 C 10.081887 10.990159 10.720340 9.476308 8.415466 29 C 10.842419 11.850349 11.706970 10.517735 9.375583 30 C 10.324199 11.431953 11.451331 10.356726 9.125750 31 C 8.970248 10.101702 10.182175 9.139721 7.877101 32 H 7.909177 8.356789 8.081538 7.312722 6.805647 33 H 9.096086 10.058688 10.111662 9.203606 8.147035 34 H 5.108805 6.001971 5.846330 4.728031 3.535698 35 H 6.800750 8.070124 8.398169 7.541140 6.166369 36 H 2.928609 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396059 3.872995 3.394127 2.143058 1.084233 41 H 8.251546 9.044792 8.667697 7.393284 6.409447 42 H 11.919872 12.916832 12.744689 11.534956 10.414681 43 H 11.054086 12.214052 12.316567 11.267970 10.004383 44 H 7.091789 8.249194 8.559232 7.780409 6.544203 45 H 5.418993 6.519035 6.815097 6.093755 4.902940 46 H 6.434924 7.421298 7.300131 6.144281 4.914799 47 H 6.773281 7.928647 8.083768 7.120475 5.809605 48 H 7.826721 8.928719 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380292 2.723478 2.395438 1.384917 32 H 5.629560 5.615764 6.440158 7.206169 7.217682 33 H 3.136262 3.644271 4.052969 4.054655 3.593204 34 H 3.193805 3.608976 4.993723 5.875513 5.632330 35 H 2.760739 4.038471 4.995551 5.051509 4.098462 36 H 7.294992 8.308515 9.595732 10.023719 9.207847 37 H 8.336919 9.143983 10.513568 11.160289 10.517664 38 H 10.053609 10.631735 12.017042 12.847778 12.383293 39 H 8.141666 8.176615 9.460146 10.594219 10.575108 40 H 5.886772 6.115932 7.455474 8.464813 8.306998 41 H 2.146671 1.082843 2.148267 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737174 3.985166 4.922814 4.978560 4.044920 45 H 3.459631 4.486919 5.711448 6.133839 5.429302 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004869 4.723963 5.637170 5.958861 5.405153 48 H 2.663111 3.187373 3.925202 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479193 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431993 4.999033 4.948870 0.000000 35 H 2.827370 7.117696 4.776945 3.481401 0.000000 36 H 7.848137 8.728328 8.546230 5.224234 5.204019 37 H 9.140589 8.371200 9.278423 5.638635 6.814379 38 H 11.037129 9.115545 10.903115 7.026484 8.939481 39 H 9.435240 7.361147 9.473793 5.014757 8.079269 40 H 7.117516 6.436836 7.552826 2.747191 5.623709 41 H 3.368710 5.271367 4.201142 3.168959 4.519355 42 H 3.389585 7.988536 4.821675 6.929530 6.058655 43 H 2.135534 8.008346 4.105456 6.553392 4.570347 44 H 2.801729 5.152644 2.686789 3.638924 2.562764 45 H 4.102387 4.592397 3.791107 2.551828 3.022907 46 H 4.247162 7.396653 6.232319 2.647495 3.061983 47 H 4.426493 8.581573 6.823093 3.881607 2.514063 48 H 3.065146 7.872435 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306541 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206867 8.807376 10.091284 7.329121 5.426659 42 H 11.086756 12.243487 13.919518 11.570078 9.483815 43 H 9.718837 11.164188 13.134074 11.538726 9.227529 44 H 6.028019 7.105969 9.058834 8.293850 6.098457 45 H 4.823550 5.523818 7.339855 6.663862 4.587463 46 H 5.805566 6.870560 8.446504 6.371694 4.036161 47 H 5.371642 6.958649 8.857610 7.540018 5.153685 48 H 6.700745 8.106604 9.918249 8.081836 5.696880 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978332 4.523602 0.000000 45 H 4.562918 7.192733 6.079793 1.772981 0.000000 46 H 3.491013 6.396252 6.058945 4.762475 4.400701 47 H 4.892258 6.873379 5.985399 4.909550 4.820878 48 H 3.550006 5.132240 4.546219 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9895916987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000035 -0.000003 0.000007 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2576. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000253 -0.000000040 2 9 -0.000000093 0.000000687 0.000000211 3 9 0.000000137 0.000001013 0.000000334 4 8 0.000000098 0.000000403 -0.000000682 5 7 -0.000000136 -0.000000173 0.000000447 6 7 -0.000000023 0.000000014 0.000000738 7 7 0.000000045 0.000000082 0.000000880 8 7 0.000000091 -0.000000154 -0.000000389 9 7 -0.000000428 -0.000001230 -0.000000668 10 6 0.000000224 -0.000000137 0.000000462 11 6 0.000000266 0.000000329 0.000000943 12 6 0.000000353 0.000000182 0.000000265 13 6 0.000000085 0.000000439 0.000000293 14 6 0.000000025 -0.000000009 -0.000000195 15 6 -0.000000009 0.000000386 -0.000000226 16 6 -0.000000201 -0.000000109 -0.000000169 17 6 -0.000000169 -0.000000263 -0.000000500 18 6 -0.000000284 -0.000000442 -0.000000156 19 6 -0.000000378 -0.000001183 -0.000000650 20 6 -0.000000195 -0.000000558 -0.000000466 21 6 -0.000000263 -0.000000829 -0.000000447 22 6 -0.000000210 -0.000001043 -0.000000540 23 6 -0.000000350 -0.000000909 -0.000000413 24 6 -0.000000336 -0.000000664 -0.000000536 25 6 -0.000000113 -0.000000580 -0.000000402 26 6 0.000000399 0.000000364 0.000000386 27 6 0.000000207 0.000000556 0.000000205 28 6 0.000000200 0.000000948 0.000000039 29 6 0.000000345 0.000000964 0.000000536 30 6 0.000000334 0.000000851 0.000000364 31 6 0.000000164 0.000000757 -0.000000084 32 1 0.000000046 -0.000000222 0.000000767 33 1 0.000000171 0.000000361 0.000000798 34 1 -0.000000023 -0.000000232 0.000000322 35 1 0.000000069 0.000000285 0.000000048 36 1 -0.000000152 -0.000000579 -0.000000428 37 1 -0.000000267 -0.000000861 -0.000000365 38 1 -0.000000356 -0.000001187 -0.000000508 39 1 -0.000000223 -0.000000669 -0.000000520 40 1 -0.000000128 -0.000000353 -0.000000448 41 1 0.000000195 0.000000460 0.000000215 42 1 0.000000350 0.000001157 0.000000508 43 1 0.000000311 0.000000967 0.000000476 44 1 0.000000127 0.000000103 0.000000473 45 1 -0.000000029 -0.000000065 0.000000328 46 1 0.000000079 0.000000372 -0.000000407 47 1 0.000000046 0.000000388 -0.000000507 48 1 0.000000117 0.000000639 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000809 RMS 0.000000116 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -5.68D-11 DEPred=-2.21D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.67119135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05288 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 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0.00115 D121 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.503132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963645 7.974929 6.691587 2 9 0 -2.003628 10.810990 2.800682 3 9 0 2.378696 9.373289 -0.043528 4 8 0 1.081963 8.428584 4.470358 5 7 0 1.113422 11.198612 5.093704 6 7 0 2.112956 10.926782 5.956968 7 7 0 2.706324 12.604627 4.562065 8 7 0 -0.487941 7.381310 6.489930 9 7 0 3.762725 4.214050 11.975181 10 6 0 3.041600 11.794645 5.598152 11 6 0 1.484712 12.195790 4.270875 12 6 0 -0.111032 10.433427 5.112745 13 6 0 -0.055898 9.193765 4.179901 14 6 0 -1.351458 8.339802 4.376191 15 6 0 -1.360911 7.115041 3.454434 16 6 0 -1.473508 7.892411 5.806009 17 6 0 -2.183349 7.278046 8.048581 18 6 0 -0.863628 7.033492 7.768708 19 6 0 2.979422 4.695000 11.263828 20 6 0 0.123862 6.440387 8.680170 21 6 0 -0.114472 6.364942 10.059889 22 6 0 0.815826 5.791423 10.910030 23 6 0 2.015232 5.285478 10.389865 24 6 0 2.268813 5.362935 9.014383 25 6 0 1.328920 5.935791 8.172654 26 6 0 0.064170 9.648492 2.730736 27 6 0 1.180770 9.295842 1.972505 28 6 0 1.292597 9.728448 0.660371 29 6 0 0.325426 10.512476 0.051790 30 6 0 -0.793231 10.871531 0.796050 31 6 0 -0.902960 10.438552 2.106960 32 1 0 3.993765 11.848182 6.108802 33 1 0 0.841416 12.589005 3.495946 34 1 0 0.910504 7.991731 5.326742 35 1 0 -2.211845 8.971958 4.139196 36 1 0 -2.733398 7.070412 8.955204 37 1 0 -1.028026 6.773311 10.479554 38 1 0 0.624581 5.739847 11.976435 39 1 0 3.197517 4.971896 8.612777 40 1 0 1.520089 5.989974 7.106784 41 1 0 1.956578 8.684922 2.416856 42 1 0 0.447570 10.832058 -0.976951 43 1 0 -1.582519 11.482809 0.372534 44 1 0 -0.939805 11.085916 4.832637 45 1 0 -0.256298 10.108682 6.144617 46 1 0 -0.477087 6.499360 3.636588 47 1 0 -2.252747 6.509393 3.634592 48 1 0 -1.361433 7.422666 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909584 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790527 0.000000 5 N 5.437632 3.888985 5.596774 2.839472 0.000000 6 N 5.918191 5.188624 6.204024 3.084469 1.348401 7 N 7.623484 5.338844 5.635635 4.481773 2.190172 8 N 2.553851 5.260281 7.407541 2.764065 4.368707 9 N 9.343694 12.686287 13.152287 9.015051 10.156654 10 C 7.200611 5.852157 6.175028 4.054931 2.080287 11 C 6.592677 4.030838 5.232571 3.793922 1.345090 12 C 4.083424 3.011662 5.823212 2.419772 1.444008 13 C 4.031020 2.882935 4.878199 1.401640 2.494345 14 C 2.844879 3.002386 5.875037 2.436860 3.842298 15 C 3.713128 3.807954 5.596435 2.953833 5.048276 16 C 1.735386 4.222691 7.158880 2.932896 4.257999 17 C 1.713459 6.328857 9.522842 4.978924 5.913614 18 C 2.540977 6.344318 8.776010 4.075625 5.330347 19 C 8.184337 11.569830 12.251676 7.980679 9.156929 20 C 3.980199 7.628680 9.475711 4.753252 6.040089 21 C 4.696307 8.719652 10.832593 6.077247 7.038116 22 C 6.070202 9.945195 11.629822 6.963823 7.947069 23 C 6.760149 10.211670 11.211511 6.766880 7.989225 24 C 6.292575 9.302963 9.906601 5.608473 7.124729 25 C 4.977726 7.983203 8.967947 4.470123 6.101119 26 C 5.258975 2.373201 3.623438 2.355920 3.014535 27 C 6.418000 3.622422 2.346361 2.645972 3.656085 28 C 7.587225 4.076509 1.342097 4.031130 4.674177 29 C 7.832244 3.615248 2.350052 4.943551 5.149041 30 C 6.917973 2.342494 3.607040 4.794255 4.712976 31 C 5.597738 1.353304 4.065544 3.683143 3.682952 32 H 7.984190 6.927348 6.825300 4.780872 3.122297 33 H 6.780878 3.426223 5.023140 4.279771 2.135418 34 H 4.107567 4.777171 5.736209 0.976542 3.221734 35 H 2.841473 2.284077 6.223287 3.354712 4.114180 36 H 2.448495 7.238966 10.602543 6.042802 6.837488 37 H 4.420317 8.730391 11.362257 6.580457 7.292219 38 H 6.767612 10.808257 12.679051 7.986219 8.798242 39 H 7.118222 9.743068 9.745478 5.795161 7.449786 40 H 4.921007 7.362153 7.956820 3.617944 5.598909 41 H 6.556371 4.511177 2.589502 2.246671 3.767634 42 H 8.866005 4.503257 2.593942 5.987680 6.118054 43 H 7.358203 2.554325 4.507150 5.763672 5.444108 44 H 4.150887 2.310010 6.141867 3.358602 2.072824 45 H 3.490244 3.837747 6.765880 2.723383 2.041691 46 H 4.206339 4.649647 5.473410 2.616814 5.170675 47 H 3.463869 4.388759 6.571204 3.937270 5.953896 48 H 4.608623 3.471170 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165227 11.245979 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932368 0.000000 11 C 2.201813 1.320710 5.656393 11.324921 2.084822 12 C 2.429452 3.599285 3.369587 10.038908 3.468086 13 C 3.296247 4.405667 2.967808 10.007289 4.286083 14 C 4.603639 5.889726 2.476340 10.045961 5.720847 15 C 5.732347 6.921330 3.169733 10.357148 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012184 8.027276 2.305312 7.756420 7.328326 18 C 5.224956 7.352867 1.377458 6.859067 6.529219 19 C 8.230956 10.370651 6.482976 1.162281 9.083431 20 C 5.612492 7.850207 2.461055 5.390268 6.832284 21 C 6.527310 8.781607 3.730561 4.829838 7.703866 22 C 7.251709 9.502125 4.874919 3.508114 8.319182 23 C 7.175265 9.381407 5.086047 2.591316 8.147588 24 C 6.350470 8.512147 4.248104 3.509706 7.323573 25 C 5.516699 7.707592 2.867415 4.831874 6.624764 26 C 4.029904 4.367320 4.424531 11.343378 4.657590 27 C 4.405098 4.470033 5.182390 11.512803 4.780379 28 C 5.492079 5.049183 6.531702 12.827121 5.631151 29 C 6.183692 5.512564 7.205235 13.915906 6.307432 30 C 5.923180 5.425254 6.685440 13.785926 6.214359 31 C 4.914945 4.873023 5.359981 12.565621 5.439390 32 H 2.099875 2.149909 6.339077 9.630563 1.081780 33 H 3.230546 2.148194 6.152334 12.270751 3.145010 34 H 3.233822 5.008843 1.918663 8.161358 4.367767 35 H 5.082277 6.128906 3.320837 10.942387 6.139609 36 H 6.881000 8.917274 3.349076 7.712242 8.181612 37 H 6.897164 9.108583 4.071665 5.633649 8.099613 38 H 8.084153 10.316576 5.833853 3.489413 9.120584 39 H 6.609861 8.654947 4.888185 3.492786 7.460708 40 H 5.103493 7.185846 2.519626 5.646646 6.187501 41 H 4.193184 4.530798 4.925952 10.705720 4.579116 42 H 7.131741 6.238964 8.278717 14.917976 7.133551 43 H 6.719495 6.099576 7.446000 14.697887 6.984755 44 H 3.257115 3.959034 4.083491 10.970518 4.115811 45 H 2.513537 4.184656 2.758886 9.213832 3.743959 46 H 5.629792 6.947294 2.986556 9.629683 6.653490 47 H 6.630696 7.912299 3.468103 10.536599 7.734311 48 H 6.079513 6.931704 4.176626 11.319180 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542525 1.564052 0.000000 15 C 5.880320 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965421 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663247 4.379509 4.265999 3.667915 4.343605 19 C 10.363272 8.961935 8.923793 8.915192 9.256442 20 C 7.376887 5.359670 5.278809 4.930374 5.474306 21 C 8.370714 6.405218 6.525329 6.142851 6.763748 22 C 9.248876 7.484369 7.591473 7.340464 7.878836 23 C 9.245317 7.672703 7.624167 7.538419 7.927536 24 C 8.354854 6.826150 6.591794 6.594006 6.867153 25 C 7.378058 5.627187 5.336121 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995491 27 C 3.712760 3.581057 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806759 4.767251 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095517 30 C 4.360860 4.392174 3.848247 4.420258 4.636862 31 C 3.670340 3.108363 2.562049 3.123350 3.615403 32 H 3.129561 4.454551 5.212136 6.624355 7.623703 33 H 1.081186 2.857921 3.577796 4.862021 5.900530 34 H 4.372492 2.655412 1.921994 2.478139 3.071392 35 H 4.906624 2.738084 2.167709 1.093643 2.154328 36 H 8.124339 5.740310 5.872065 4.948582 5.669584 37 H 8.617704 6.560485 6.818303 6.309480 7.041299 38 H 10.089335 8.347518 8.554446 8.272134 8.857643 39 H 8.600608 7.281829 6.932479 7.069980 7.209773 40 H 6.823180 5.136246 4.616780 4.606909 4.785979 41 H 3.998280 3.821008 2.723473 3.860207 3.814030 42 H 5.520427 6.128242 5.434207 6.172841 6.060033 43 H 5.011318 5.073074 4.697482 5.095208 5.350198 44 H 2.725010 1.091360 2.188057 2.814061 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058077 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708495 3.511319 2.170873 1.092995 48 H 5.861867 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322905 5.203846 4.267768 1.429035 2.798955 24 C 5.540475 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288316 6.759532 27 C 4.869350 7.232393 6.549333 10.522908 7.366373 28 C 6.123721 8.524806 7.901933 11.858089 8.746111 29 C 6.573580 8.983550 8.547983 12.907228 9.543138 30 C 5.868358 8.212477 7.959489 12.726226 9.090404 31 C 4.526735 6.850625 6.606919 11.485187 7.761880 32 H 6.755064 7.925000 7.037812 8.875314 7.129679 33 H 5.723046 7.621153 7.213002 11.279467 8.074439 34 H 2.433737 4.182066 3.166854 7.099144 3.777691 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886709 7.129840 6.270813 9.758822 6.901151 42 H 7.638103 10.050521 9.624703 13.925173 10.613744 43 H 6.513485 8.772840 8.661213 13.620056 9.866842 44 H 3.380942 5.136980 5.004843 9.877468 6.125017 45 H 2.551100 3.918048 3.530342 8.123063 4.475482 46 H 2.764025 4.794097 4.184391 8.566094 5.079601 47 H 2.689797 4.480954 4.392636 9.427241 5.577714 48 H 3.434259 5.704086 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033062 9.074294 9.028000 7.919006 6.708071 27 C 8.699058 9.606950 9.361159 8.138773 7.053633 28 C 10.081862 10.990131 10.720318 9.476297 8.415460 29 C 10.842398 11.850326 11.706953 10.517727 9.375579 30 C 10.324184 11.431936 11.451320 10.356724 9.125752 31 C 8.970234 10.101687 10.182167 9.139722 7.877106 32 H 7.909148 8.356759 8.081533 7.312748 6.805678 33 H 9.096044 10.058649 10.111650 9.203623 8.147056 34 H 5.108786 6.001951 5.846318 4.728029 3.535700 35 H 6.800743 8.070117 8.398165 7.541139 6.166370 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251515 9.044758 8.667671 7.393270 6.409437 42 H 11.919851 12.916808 12.744670 11.534946 10.414676 43 H 11.054074 12.214039 12.316559 11.267970 10.004387 44 H 7.091750 8.249157 8.559211 7.780406 6.544204 45 H 5.418953 6.518998 6.815076 6.093755 4.902945 46 H 6.434932 7.421305 7.300131 6.144274 4.914791 47 H 6.773295 7.928658 8.083769 7.120464 5.809593 48 H 7.826725 8.928722 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629537 5.615722 6.440108 7.206124 7.217653 33 H 3.136284 3.644305 4.053003 4.054681 3.593220 34 H 3.193804 3.608969 4.993716 5.875508 5.632329 35 H 2.760743 4.038476 4.995559 5.051517 4.098471 36 H 7.294990 8.308510 9.595730 10.023722 9.207852 37 H 8.336890 9.143950 10.513537 11.160262 10.517642 38 H 10.053582 10.631701 12.017008 12.847749 12.383270 39 H 8.141671 8.176612 9.460141 10.594217 10.575111 40 H 5.886786 6.115940 7.455479 8.464820 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985168 4.922818 4.978569 4.044933 45 H 3.459633 4.486914 5.711445 6.133841 5.429310 46 H 3.321228 3.652119 4.734623 5.440579 5.223454 47 H 4.004872 4.723968 5.637177 5.958869 5.405160 48 H 2.663114 3.187381 3.925212 4.234871 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431996 4.999034 4.948891 0.000000 35 H 2.827377 7.117697 4.776944 3.481404 0.000000 36 H 7.848141 8.728334 8.546207 5.224230 5.204020 37 H 9.140567 8.371151 9.278356 5.638609 6.814369 38 H 11.037108 9.115496 10.903058 7.026460 8.939473 39 H 9.435247 7.361196 9.473833 5.014763 8.079271 40 H 7.117532 6.436897 7.552877 2.747212 5.623713 41 H 3.368710 5.271320 4.201177 3.168947 4.519357 42 H 3.389584 7.988486 4.821700 6.929525 6.058664 43 H 2.135534 8.008322 4.105464 6.553393 4.570356 44 H 2.801742 5.152646 2.686776 3.638924 2.562764 45 H 4.102397 4.592405 3.791100 2.551828 3.022915 46 H 4.247159 7.396638 6.232335 2.647490 3.061983 47 H 4.426497 8.581568 6.823104 3.881605 2.514066 48 H 3.065145 7.872421 5.721176 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306558 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206857 8.807338 10.091245 7.329115 5.426664 42 H 11.086760 12.243460 13.919488 11.570073 9.483820 43 H 9.718847 11.164169 13.134055 11.538731 9.227542 44 H 6.028001 7.105914 9.058786 8.293861 6.098479 45 H 4.823536 5.523761 7.339807 6.663874 4.587491 46 H 5.805576 6.870573 8.446513 6.371681 4.036143 47 H 5.371655 6.958671 8.857628 7.540000 5.153659 48 H 6.700752 8.106609 9.918254 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978342 4.523618 0.000000 45 H 4.562906 7.192735 6.079805 1.772980 0.000000 46 H 3.491010 6.396249 6.058942 4.762471 4.400700 47 H 4.892261 6.873389 5.985406 4.909551 4.820883 48 H 3.550015 5.132247 4.546219 4.414334 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902254551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000037 0.000003 -0.000007 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000000052 -0.000000424 2 9 0.000000462 0.000000394 0.000000429 3 9 0.000000402 0.000000919 0.000000171 4 8 -0.000000008 -0.000000105 0.000000757 5 7 0.000000241 0.000000271 0.000000605 6 7 0.000000129 -0.000000332 0.000000332 7 7 0.000000222 0.000000078 0.000000899 8 7 -0.000000156 -0.000000227 -0.000000062 9 7 -0.000000352 -0.000001352 -0.000000603 10 6 -0.000000056 0.000000034 0.000000927 11 6 0.000000069 0.000000095 0.000000498 12 6 -0.000000230 -0.000000042 0.000000389 13 6 0.000000084 0.000000020 -0.000000039 14 6 0.000000090 0.000000498 -0.000000054 15 6 0.000000116 0.000000433 -0.000000448 16 6 0.000000088 0.000000099 -0.000000256 17 6 -0.000000119 -0.000000570 -0.000000198 18 6 -0.000000070 -0.000000344 -0.000000476 19 6 -0.000000349 -0.000001075 -0.000000543 20 6 -0.000000202 -0.000000621 -0.000000293 21 6 -0.000000263 -0.000000837 -0.000000410 22 6 -0.000000427 -0.000000984 -0.000000415 23 6 -0.000000238 -0.000000998 -0.000000629 24 6 -0.000000110 -0.000000758 -0.000000455 25 6 -0.000000266 -0.000000468 -0.000000471 26 6 -0.000000135 0.000000674 0.000000004 27 6 0.000000213 0.000000675 0.000000097 28 6 0.000000260 0.000000801 0.000000485 29 6 0.000000221 0.000001029 0.000000230 30 6 0.000000241 0.000000905 0.000000391 31 6 0.000000167 0.000000591 0.000000650 32 1 0.000000038 -0.000000209 0.000000785 33 1 0.000000186 0.000000344 0.000000747 34 1 -0.000000000 0.000000278 -0.000000502 35 1 0.000000058 0.000000347 -0.000000120 36 1 -0.000000211 -0.000000554 -0.000000415 37 1 -0.000000251 -0.000000923 -0.000000408 38 1 -0.000000355 -0.000001226 -0.000000491 39 1 -0.000000239 -0.000000643 -0.000000531 40 1 -0.000000146 -0.000000321 -0.000000388 41 1 0.000000085 0.000000584 -0.000000003 42 1 0.000000342 0.000001214 0.000000361 43 1 0.000000296 0.000000998 0.000000453 44 1 0.000000039 0.000000199 0.000000343 45 1 0.000000034 -0.000000171 0.000000230 46 1 -0.000000004 0.000000339 -0.000000407 47 1 0.000000020 0.000000415 -0.000000465 48 1 0.000000105 0.000000577 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001352 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000833 RMS 0.000000117 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= 2.27D-12 DEPred=-2.50D-11 R=-9.08D-02 Trust test=-9.08D-02 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.58567820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.777806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963637 7.974934 6.691585 2 9 0 -2.003623 10.810992 2.800695 3 9 0 2.378674 9.373283 -0.043551 4 8 0 1.081971 8.428590 4.470358 5 7 0 1.113430 11.198615 5.093698 6 7 0 2.112954 10.926794 5.956976 7 7 0 2.706339 12.604621 4.562060 8 7 0 -0.487934 7.381317 6.489935 9 7 0 3.762713 4.214037 11.975193 10 6 0 3.041601 11.794653 5.598162 11 6 0 1.484731 12.195781 4.270859 12 6 0 -0.111027 10.433433 5.112738 13 6 0 -0.055891 9.193768 4.179897 14 6 0 -1.351450 8.339807 4.376193 15 6 0 -1.360906 7.115043 3.454439 16 6 0 -1.473499 7.892418 5.806012 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863624 7.033494 7.768711 19 6 0 2.979414 4.694990 11.263838 20 6 0 0.123863 6.440387 8.680175 21 6 0 -0.114486 6.364917 10.059890 22 6 0 0.815809 5.791395 10.910033 23 6 0 2.015227 5.285472 10.389873 24 6 0 2.268822 5.362954 9.014395 25 6 0 1.328932 5.935812 8.172665 26 6 0 0.064171 9.648491 2.730731 27 6 0 1.180765 9.295840 1.972491 28 6 0 1.292581 9.728444 0.660357 29 6 0 0.325406 10.512473 0.051782 30 6 0 -0.793244 10.871530 0.796051 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993761 11.848195 6.108823 33 1 0 0.841444 12.588987 3.495917 34 1 0 0.910510 7.991740 5.326743 35 1 0 -2.211837 8.971963 4.139196 36 1 0 -2.733398 7.070412 8.955201 37 1 0 -1.028049 6.773266 10.479551 38 1 0 0.624553 5.739799 11.976434 39 1 0 3.197536 4.971932 8.612793 40 1 0 1.520113 5.990014 7.106798 41 1 0 1.956575 8.684919 2.416836 42 1 0 0.447542 10.832054 -0.976960 43 1 0 -1.582534 11.482810 0.372542 44 1 0 -0.939798 11.085922 4.832626 45 1 0 -0.256295 10.108690 6.144610 46 1 0 -0.477085 6.499359 3.636594 47 1 0 -2.252745 6.509398 3.634598 48 1 0 -1.361428 7.422665 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240814 4.790539 0.000000 5 N 5.437632 3.888976 5.596785 2.839468 0.000000 6 N 5.918184 5.188615 6.204057 3.084474 1.348401 7 N 7.623485 5.338845 5.635651 4.481765 2.190172 8 N 2.553851 5.260274 7.407551 2.764068 4.368708 9 N 9.343695 12.686286 13.152322 9.015064 10.156673 10 C 7.200606 5.852154 6.175065 4.054932 2.080286 11 C 6.592681 4.030836 5.232568 3.793909 1.345090 12 C 4.083426 3.011646 5.823216 2.419771 1.444008 13 C 4.031020 2.882929 4.878201 1.401640 2.494345 14 C 2.844877 3.002379 5.875034 2.436860 3.842295 15 C 3.713123 3.807954 5.596431 2.953836 5.048274 16 C 1.735386 4.222681 7.158881 2.932895 4.257996 17 C 1.713459 6.328847 9.522848 4.978927 5.913621 18 C 2.540977 6.344310 8.776021 4.075630 5.330353 19 C 8.184338 11.569829 12.251708 7.980691 9.156946 20 C 3.980199 7.628675 9.475729 4.753260 6.040099 21 C 4.696306 8.719653 10.832619 6.077262 7.038145 22 C 6.070202 9.945196 11.629852 6.963839 7.947098 23 C 6.760150 10.211668 11.211540 6.766891 7.989241 24 C 6.292576 9.302956 9.906623 5.608477 7.124727 25 C 4.977727 7.983193 8.967963 4.470124 6.101113 26 C 5.258972 2.373199 3.623438 2.355924 3.014538 27 C 6.417999 3.622421 2.346361 2.645982 3.656093 28 C 7.587220 4.076508 1.342097 4.031140 4.674186 29 C 7.832235 3.615248 2.350053 4.943559 5.149048 30 C 6.917963 2.342494 3.607040 4.794259 4.712977 31 C 5.597729 1.353304 4.065543 3.683144 3.682950 32 H 7.984181 6.927346 6.825350 4.780877 3.122297 33 H 6.780887 3.426224 5.023112 4.279753 2.135418 34 H 4.107566 4.777162 5.736220 0.976541 3.221729 35 H 2.841472 2.284068 6.223281 3.354711 4.114177 36 H 2.448494 7.238954 10.602548 6.042806 6.837496 37 H 4.420316 8.730396 11.362285 6.580477 7.292260 38 H 6.767612 10.808261 12.679085 7.986239 8.798280 39 H 7.118224 9.743057 9.745497 5.795159 7.449773 40 H 4.921009 7.362138 7.956828 3.617932 5.598883 41 H 6.556374 4.511176 2.589501 2.246684 3.767645 42 H 8.865995 4.503258 2.593943 5.987689 6.118061 43 H 7.358189 2.554326 4.507151 5.763675 5.444107 44 H 4.150892 2.309990 6.141864 3.358601 2.072825 45 H 3.490244 3.837728 6.765886 2.723382 2.041690 46 H 4.206333 4.649648 5.473414 2.616820 5.170676 47 H 3.463861 4.388755 6.571199 3.937273 5.953894 48 H 4.608618 3.471175 4.877805 3.353232 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165246 11.245993 7.628087 0.000000 10 C 1.320725 1.357187 5.721050 9.932384 0.000000 11 C 2.201814 1.320710 5.656392 11.324937 2.084822 12 C 2.429451 3.599285 3.369592 10.038926 3.468086 13 C 3.296252 4.405665 2.967813 10.007301 4.286087 14 C 4.603637 5.889723 2.476342 10.045966 5.720845 15 C 5.732351 6.921328 3.169735 10.357150 6.773210 16 C 4.700305 6.420539 1.303961 8.888599 5.971328 17 C 6.012184 8.027281 2.305312 7.756420 7.328325 18 C 5.224957 7.352870 1.377458 6.859068 6.529219 19 C 8.230973 10.370663 6.482978 1.162281 9.083444 20 C 5.612499 7.850213 2.461056 5.390269 6.832288 21 C 6.527336 8.781634 3.730564 4.829838 7.703891 22 C 7.251736 9.502153 4.874922 3.508114 8.319208 23 C 7.175279 9.381417 5.086049 2.591316 8.147599 24 C 6.350466 8.512135 4.248104 3.509707 7.323563 25 C 5.516690 7.707576 2.867414 4.831875 6.624750 26 C 4.029916 4.367325 4.424535 11.343394 4.657603 27 C 4.405123 4.470042 5.182398 11.512828 4.780405 28 C 5.492106 5.049197 6.531709 12.827149 5.631182 29 C 6.183713 5.512580 7.205240 13.915930 6.307459 30 C 5.923190 5.425266 6.685441 13.785941 6.214375 31 C 4.914950 4.873029 5.359980 12.565631 5.439399 32 H 2.099875 2.149909 6.339072 9.630579 1.081780 33 H 3.230547 2.148194 6.152334 12.270766 3.145011 34 H 3.233823 5.008834 1.918665 8.161371 4.367764 35 H 5.082273 6.128905 3.320838 10.942392 6.139607 36 H 6.881000 8.917281 3.349076 7.712243 8.181612 37 H 6.897200 9.108625 4.071669 5.633649 8.099650 38 H 8.084190 10.316616 5.833857 3.489413 9.120622 39 H 6.609846 8.654921 4.888184 3.492787 7.460686 40 H 5.103464 7.185809 2.519622 5.646647 6.187466 41 H 4.193215 4.530805 4.925965 10.705751 4.579144 42 H 7.131763 6.238983 8.278721 14.918002 7.133581 43 H 6.719501 6.099587 7.445998 14.697899 6.984768 44 H 3.257112 3.959036 4.083499 10.970537 4.115810 45 H 2.513531 4.184655 2.758890 9.213851 3.743955 46 H 5.629800 6.947294 2.986557 9.629684 6.653498 47 H 6.630697 7.912297 3.468104 10.536599 7.734313 48 H 6.079519 6.931704 4.176628 11.319182 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787855 2.542522 1.564050 0.000000 15 C 5.880315 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519399 1.503142 2.479292 17 C 7.204865 4.782274 4.812770 3.912265 4.670023 18 C 6.663253 4.379518 4.266005 3.667916 4.343603 19 C 10.363286 8.961953 8.923805 8.915197 9.256444 20 C 7.376896 5.359683 5.278818 4.930376 5.474306 21 C 8.370744 6.405244 6.525346 6.142856 6.763744 22 C 9.248905 7.484395 7.591490 7.340469 7.878833 23 C 9.245330 7.672719 7.624179 7.538423 7.927538 24 C 8.354846 6.826154 6.591797 6.594008 6.867158 25 C 7.378047 5.627187 5.336122 5.232288 5.557650 26 C 3.298283 2.514117 1.523572 2.534597 2.995490 27 C 3.712755 3.581060 2.532267 3.619929 3.662258 28 C 4.377260 4.721316 3.806760 4.767248 4.655938 29 C 4.688089 5.080354 4.350369 5.121802 5.095513 30 C 4.360860 4.392167 3.848245 4.420253 4.636860 31 C 3.670338 3.108355 2.562046 3.123345 3.615401 32 H 3.129562 4.454550 5.212142 6.624355 7.623710 33 H 1.081186 2.857922 3.577786 4.862016 5.900520 34 H 4.372481 2.655411 1.921993 2.478136 3.071393 35 H 4.906623 2.738079 2.167707 1.093643 2.154328 36 H 8.124351 5.740319 5.872070 4.948582 5.669578 37 H 8.617748 6.560521 6.818325 6.309487 7.041293 38 H 10.089376 8.347551 8.554466 8.272140 8.857638 39 H 8.600587 7.281825 6.932478 7.069981 7.209781 40 H 6.823148 5.136231 4.616771 4.606908 4.785989 41 H 3.998274 3.821016 2.723478 3.860208 3.814028 42 H 5.520428 6.128240 5.434207 6.172837 6.060029 43 H 5.011320 5.073064 4.697479 5.095202 5.350196 44 H 2.725015 1.091360 2.188058 2.814061 4.224289 45 H 3.301221 1.091477 2.176543 2.730497 4.173621 46 H 6.058072 4.217812 2.780723 2.167664 1.092422 47 H 6.834362 4.708492 3.511318 2.170873 1.092995 48 H 5.861861 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402183 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762059 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751544 10.288330 6.759540 27 C 4.869351 7.232398 6.549343 10.522931 7.366388 28 C 6.123721 8.524809 7.901941 11.858115 8.746125 29 C 6.573577 8.983548 8.547987 12.907249 9.543148 30 C 5.868353 8.212472 7.959489 12.726239 9.090409 31 C 4.526730 6.850621 6.606918 11.485196 7.761883 32 H 6.755057 7.924996 7.037809 8.875327 7.129681 33 H 5.723046 7.621167 7.213010 11.279481 8.074450 34 H 2.433734 4.182069 3.166859 7.099156 3.777700 35 H 2.118687 4.260686 4.329979 9.798066 5.699549 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738455 2.728261 4.581932 2.162282 38 H 6.863651 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886714 7.129851 6.270828 9.758851 6.901172 42 H 7.638100 10.050518 9.624707 13.925196 10.613754 43 H 6.513478 8.772831 8.661210 13.620066 9.866843 44 H 3.380945 5.136993 5.004855 9.877486 6.125032 45 H 2.551097 3.918057 3.530352 8.123082 4.475496 46 H 2.764024 4.794090 4.184388 8.566095 5.079599 47 H 2.689796 4.480946 4.392633 9.427241 5.577712 48 H 3.434259 5.704082 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074311 9.028013 7.919012 6.708074 27 C 8.699080 9.606975 9.361180 8.138788 7.053644 28 C 10.081884 10.990156 10.720341 9.476313 8.415471 29 C 10.842415 11.850345 11.706970 10.517739 9.375587 30 C 10.324194 11.431949 11.451331 10.356729 9.125754 31 C 8.970243 10.101698 10.182175 9.139724 7.877105 32 H 7.909169 8.356783 8.081542 7.312736 6.805662 33 H 9.096075 10.058679 10.111662 9.203616 8.147045 34 H 5.108801 6.001967 5.846329 4.728034 3.535702 35 H 6.800749 8.070122 8.398169 7.541141 6.166370 36 H 2.928611 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251543 9.044789 8.667698 7.393289 6.409453 42 H 11.919868 12.916829 12.744689 11.534960 10.414686 43 H 11.054081 12.214048 12.316566 11.267973 10.004386 44 H 7.091779 8.249185 8.559229 7.780412 6.544206 45 H 5.418982 6.519026 6.815094 6.093759 4.902945 46 H 6.434927 7.421301 7.300131 6.144279 4.914797 47 H 6.773285 7.928650 8.083768 7.120471 5.809601 48 H 7.826723 8.928720 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615755 6.440148 7.206159 7.217675 33 H 3.136268 3.644280 4.052978 4.054661 3.593207 34 H 3.193806 3.608977 4.993724 5.875513 5.632330 35 H 2.760738 4.038471 4.995551 5.051508 4.098461 36 H 7.294992 8.308515 9.595732 10.023719 9.207846 37 H 8.336911 9.143976 10.513562 11.160282 10.517656 38 H 10.053603 10.631730 12.017037 12.847772 12.383287 39 H 8.141673 8.176622 9.460154 10.594227 10.575114 40 H 5.886781 6.115942 7.455483 8.464822 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737174 3.985166 4.922813 4.978560 4.044920 45 H 3.459632 4.486919 5.711448 6.133838 5.429302 46 H 3.321231 3.652123 4.734627 5.440584 5.223459 47 H 4.004869 4.723964 5.637171 5.958862 5.405154 48 H 2.663112 3.187374 3.925204 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431993 4.999033 4.948876 0.000000 35 H 2.827369 7.117695 4.776944 3.481401 0.000000 36 H 7.848136 8.728330 8.546224 5.224234 5.204020 37 H 9.140581 8.371185 9.278403 5.638628 6.814376 38 H 11.037122 9.115532 10.903100 7.026479 8.939479 39 H 9.435246 7.361171 9.473812 5.014763 8.079271 40 H 7.117524 6.436861 7.552847 2.747202 5.623711 41 H 3.368710 5.271358 4.201152 3.168960 4.519355 42 H 3.389585 7.988525 4.821681 6.929531 6.058654 43 H 2.135534 8.008339 4.105457 6.553392 4.570346 44 H 2.801729 5.152644 2.686785 3.638923 2.562762 45 H 4.102388 4.592399 3.791105 2.551827 3.022908 46 H 4.247163 7.396650 6.232325 2.647494 3.061983 47 H 4.426493 8.581571 6.823095 3.881607 2.514064 48 H 3.065147 7.872431 5.721164 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306546 0.000000 38 H 4.708951 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299079 4.957620 2.473512 0.000000 41 H 8.206868 8.807370 10.091280 7.329129 5.426670 42 H 11.086756 12.243479 13.919513 11.570085 9.483823 43 H 9.718836 11.164179 13.134067 11.538732 9.227536 44 H 6.028014 7.105953 9.058821 8.293858 6.098468 45 H 4.823546 5.523801 7.339842 6.663870 4.587475 46 H 5.805569 6.870564 8.446507 6.371690 4.036155 47 H 5.371645 6.958656 8.857616 7.540012 5.153677 48 H 6.700747 8.106606 9.918251 8.081834 5.696877 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978332 4.523602 0.000000 45 H 4.562917 7.192733 6.079793 1.772981 0.000000 46 H 3.491014 6.396254 6.058946 4.762474 4.400700 47 H 4.892259 6.873381 5.985400 4.909549 4.820879 48 H 3.550007 5.132242 4.546221 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9896461966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000028 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2123 320. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000000219 -0.000000160 2 9 -0.000000097 0.000000696 0.000000194 3 9 0.000000150 0.000001004 0.000000317 4 8 0.000000085 0.000000442 -0.000000661 5 7 -0.000000002 -0.000000120 0.000000451 6 7 -0.000000079 0.000000022 0.000000628 7 7 0.000000092 0.000000133 0.000000829 8 7 -0.000000004 -0.000000129 -0.000000394 9 7 -0.000000420 -0.000001233 -0.000000664 10 6 0.000000216 -0.000000160 0.000000589 11 6 0.000000181 0.000000261 0.000000933 12 6 0.000000243 0.000000213 0.000000311 13 6 0.000000006 0.000000416 0.000000209 14 6 -0.000000030 0.000000054 -0.000000164 15 6 0.000000017 0.000000372 -0.000000240 16 6 -0.000000140 -0.000000117 -0.000000136 17 6 -0.000000161 -0.000000293 -0.000000430 18 6 -0.000000169 -0.000000418 -0.000000285 19 6 -0.000000398 -0.000001175 -0.000000647 20 6 -0.000000175 -0.000000578 -0.000000483 21 6 -0.000000246 -0.000000844 -0.000000392 22 6 -0.000000223 -0.000001041 -0.000000528 23 6 -0.000000336 -0.000000912 -0.000000457 24 6 -0.000000330 -0.000000668 -0.000000509 25 6 -0.000000119 -0.000000574 -0.000000401 26 6 0.000000429 0.000000347 0.000000401 27 6 0.000000098 0.000000596 0.000000290 28 6 0.000000264 0.000000903 0.000000098 29 6 0.000000338 0.000000975 0.000000484 30 6 0.000000281 0.000000886 0.000000352 31 6 0.000000264 0.000000676 0.000000040 32 1 0.000000078 -0.000000210 0.000000774 33 1 0.000000191 0.000000343 0.000000807 34 1 0.000000016 -0.000000235 0.000000283 35 1 0.000000070 0.000000234 0.000000069 36 1 -0.000000189 -0.000000577 -0.000000396 37 1 -0.000000286 -0.000000866 -0.000000360 38 1 -0.000000364 -0.000001190 -0.000000513 39 1 -0.000000225 -0.000000661 -0.000000533 40 1 -0.000000128 -0.000000345 -0.000000435 41 1 0.000000205 0.000000453 0.000000194 42 1 0.000000346 0.000001162 0.000000490 43 1 0.000000303 0.000000977 0.000000463 44 1 0.000000147 0.000000091 0.000000498 45 1 0.000000004 -0.000000073 0.000000278 46 1 0.000000054 0.000000363 -0.000000416 47 1 0.000000046 0.000000390 -0.000000507 48 1 0.000000113 0.000000633 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000831 RMS 0.000000114 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= -1.14D-11 DEPred=-1.78D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.55995535D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 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0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.752233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963645 7.974928 6.691586 2 9 0 -2.003628 10.810990 2.800682 3 9 0 2.378695 9.373288 -0.043528 4 8 0 1.081963 8.428584 4.470357 5 7 0 1.113423 11.198612 5.093704 6 7 0 2.112957 10.926782 5.956968 7 7 0 2.706324 12.604627 4.562066 8 7 0 -0.487941 7.381310 6.489930 9 7 0 3.762724 4.214051 11.975182 10 6 0 3.041600 11.794645 5.598153 11 6 0 1.484712 12.195790 4.270875 12 6 0 -0.111032 10.433427 5.112746 13 6 0 -0.055898 9.193764 4.179901 14 6 0 -1.351458 8.339802 4.376191 15 6 0 -1.360911 7.115040 3.454434 16 6 0 -1.473508 7.892411 5.806009 17 6 0 -2.183348 7.278046 8.048581 18 6 0 -0.863627 7.033492 7.768708 19 6 0 2.979422 4.695000 11.263829 20 6 0 0.123863 6.440387 8.680170 21 6 0 -0.114472 6.364942 10.059889 22 6 0 0.815826 5.791424 10.910030 23 6 0 2.015232 5.285478 10.389865 24 6 0 2.268813 5.362935 9.014383 25 6 0 1.328920 5.935791 8.172654 26 6 0 0.064170 9.648492 2.730736 27 6 0 1.180770 9.295842 1.972505 28 6 0 1.292596 9.728448 0.660371 29 6 0 0.325426 10.512476 0.051790 30 6 0 -0.793230 10.871531 0.796050 31 6 0 -0.902959 10.438553 2.106960 32 1 0 3.993765 11.848183 6.108802 33 1 0 0.841415 12.589005 3.495946 34 1 0 0.910504 7.991730 5.326742 35 1 0 -2.211845 8.971958 4.139196 36 1 0 -2.733398 7.070411 8.955203 37 1 0 -1.028026 6.773311 10.479554 38 1 0 0.624581 5.739847 11.976435 39 1 0 3.197517 4.971896 8.612778 40 1 0 1.520090 5.989973 7.106784 41 1 0 1.956577 8.684921 2.416856 42 1 0 0.447570 10.832058 -0.976951 43 1 0 -1.582519 11.482810 0.372535 44 1 0 -0.939805 11.085916 4.832638 45 1 0 -0.256297 10.108681 6.144617 46 1 0 -0.477088 6.499360 3.636588 47 1 0 -2.252748 6.509393 3.634591 48 1 0 -1.361433 7.422666 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909584 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790526 0.000000 5 N 5.437632 3.888985 5.596773 2.839472 0.000000 6 N 5.918191 5.188624 6.204024 3.084469 1.348401 7 N 7.623485 5.338843 5.635635 4.481774 2.190172 8 N 2.553851 5.260281 7.407540 2.764065 4.368707 9 N 9.343694 12.686287 13.152287 9.015052 10.156654 10 C 7.200611 5.852157 6.175028 4.054931 2.080287 11 C 6.592678 4.030838 5.232571 3.793922 1.345090 12 C 4.083424 3.011662 5.823212 2.419772 1.444008 13 C 4.031019 2.882935 4.878199 1.401640 2.494346 14 C 2.844878 3.002387 5.875037 2.436860 3.842298 15 C 3.713127 3.807955 5.596435 2.953833 5.048276 16 C 1.735386 4.222692 7.158879 2.932896 4.257999 17 C 1.713459 6.328858 9.522842 4.978924 5.913614 18 C 2.540977 6.344318 8.776009 4.075626 5.330347 19 C 8.184337 11.569830 12.251676 7.980680 9.156929 20 C 3.980199 7.628681 9.475711 4.753253 6.040089 21 C 4.696307 8.719652 10.832593 6.077248 7.038116 22 C 6.070202 9.945195 11.629822 6.963823 7.947069 23 C 6.760149 10.211670 11.211511 6.766881 7.989226 24 C 6.292575 9.302963 9.906602 5.608474 7.124729 25 C 4.977726 7.983203 8.967947 4.470124 6.101119 26 C 5.258974 2.373201 3.623438 2.355920 3.014535 27 C 6.417999 3.622422 2.346361 2.645972 3.656084 28 C 7.587224 4.076509 1.342097 4.031129 4.674176 29 C 7.832243 3.615248 2.350053 4.943551 5.149041 30 C 6.917973 2.342494 3.607040 4.794254 4.712975 31 C 5.597738 1.353304 4.065544 3.683142 3.682951 32 H 7.984190 6.927348 6.825300 4.780873 3.122297 33 H 6.780878 3.426222 5.023140 4.279771 2.135418 34 H 4.107568 4.777172 5.736208 0.976542 3.221734 35 H 2.841473 2.284078 6.223288 3.354712 4.114180 36 H 2.448495 7.238966 10.602542 6.042802 6.837488 37 H 4.420317 8.730391 11.362257 6.580458 7.292219 38 H 6.767612 10.808257 12.679051 7.986220 8.798242 39 H 7.118222 9.743068 9.745478 5.795162 7.449786 40 H 4.921007 7.362153 7.956820 3.617944 5.598909 41 H 6.556370 4.511177 2.589502 2.246670 3.767634 42 H 8.866005 4.503257 2.593942 5.987680 6.118053 43 H 7.358203 2.554325 4.507150 5.763671 5.444108 44 H 4.150886 2.310010 6.141867 3.358602 2.072824 45 H 3.490244 3.837747 6.765880 2.723382 2.041691 46 H 4.206338 4.649648 5.473410 2.616815 5.170675 47 H 3.463868 4.388759 6.571204 3.937270 5.953897 48 H 4.608622 3.471171 4.877813 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165227 11.245979 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932368 0.000000 11 C 2.201813 1.320710 5.656393 11.324922 2.084822 12 C 2.429452 3.599285 3.369587 10.038908 3.468086 13 C 3.296248 4.405667 2.967808 10.007289 4.286084 14 C 4.603639 5.889727 2.476340 10.045962 5.720847 15 C 5.732347 6.921330 3.169734 10.357149 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971335 17 C 6.012184 8.027276 2.305312 7.756419 7.328326 18 C 5.224956 7.352867 1.377458 6.859067 6.529219 19 C 8.230956 10.370652 6.482976 1.162281 9.083431 20 C 5.612492 7.850207 2.461055 5.390268 6.832284 21 C 6.527310 8.781607 3.730561 4.829838 7.703866 22 C 7.251709 9.502125 4.874919 3.508114 8.319182 23 C 7.175265 9.381407 5.086047 2.591316 8.147588 24 C 6.350470 8.512147 4.248104 3.509706 7.323573 25 C 5.516699 7.707592 2.867416 4.831874 6.624765 26 C 4.029904 4.367320 4.424531 11.343378 4.657590 27 C 4.405097 4.470034 5.182389 11.512803 4.780380 28 C 5.492079 5.049183 6.531701 12.827122 5.631152 29 C 6.183692 5.512564 7.205235 13.915907 6.307432 30 C 5.923179 5.425253 6.685440 13.785926 6.214359 31 C 4.914944 4.873023 5.359981 12.565621 5.439390 32 H 2.099875 2.149909 6.339077 9.630564 1.081780 33 H 3.230546 2.148194 6.152334 12.270751 3.145010 34 H 3.233822 5.008844 1.918663 8.161359 4.367768 35 H 5.082277 6.128906 3.320837 10.942387 6.139609 36 H 6.881000 8.917274 3.349076 7.712242 8.181612 37 H 6.897164 9.108583 4.071665 5.633649 8.099613 38 H 8.084154 10.316576 5.833853 3.489413 9.120584 39 H 6.609861 8.654948 4.888186 3.492786 7.460709 40 H 5.103494 7.185846 2.519626 5.646646 6.187502 41 H 4.193184 4.530800 4.925952 10.705720 4.579117 42 H 7.131740 6.238964 8.278717 14.917977 7.133551 43 H 6.719494 6.099575 7.446000 14.697888 6.984755 44 H 3.257115 3.959034 4.083491 10.970517 4.115811 45 H 2.513537 4.184656 2.758886 9.213831 3.743959 46 H 5.629793 6.947296 2.986556 9.629683 6.653492 47 H 6.630696 7.912299 3.468103 10.536601 7.734312 48 H 6.079513 6.931705 4.176626 11.319180 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787860 2.542526 1.564052 0.000000 15 C 5.880320 3.914573 2.559386 1.532895 0.000000 16 C 5.443049 2.965421 2.519398 1.503142 2.479292 17 C 7.204855 4.782265 4.812765 3.912265 4.670028 18 C 6.663247 4.379509 4.265998 3.667915 4.343605 19 C 10.363272 8.961935 8.923793 8.915193 9.256443 20 C 7.376887 5.359670 5.278809 4.930374 5.474306 21 C 8.370714 6.405217 6.525329 6.142852 6.763748 22 C 9.248876 7.484369 7.591474 7.340464 7.878836 23 C 9.245318 7.672703 7.624168 7.538419 7.927537 24 C 8.354854 6.826150 6.591794 6.594006 6.867154 25 C 7.378058 5.627187 5.336122 5.232287 5.557646 26 C 3.298287 2.514118 1.523572 2.534599 2.995492 27 C 3.712760 3.581056 2.532265 3.619931 3.662261 28 C 4.377263 4.721314 3.806758 4.767250 4.655941 29 C 4.688089 5.080356 4.350369 5.121806 5.095517 30 C 4.360859 4.392174 3.848247 4.420258 4.636862 31 C 3.670339 3.108363 2.562049 3.123350 3.615403 32 H 3.129562 4.454551 5.212137 6.624356 7.623704 33 H 1.081186 2.857921 3.577796 4.862021 5.900530 34 H 4.372492 2.655412 1.921995 2.478139 3.071392 35 H 4.906625 2.738085 2.167709 1.093643 2.154328 36 H 8.124339 5.740310 5.872065 4.948582 5.669583 37 H 8.617704 6.560485 6.818303 6.309480 7.041299 38 H 10.089335 8.347518 8.554446 8.272134 8.857643 39 H 8.600608 7.281830 6.932480 7.069981 7.209774 40 H 6.823180 5.136246 4.616780 4.606910 4.785980 41 H 3.998281 3.821008 2.723473 3.860207 3.814030 42 H 5.520427 6.128242 5.434207 6.172841 6.060033 43 H 5.011318 5.073073 4.697482 5.095208 5.350198 44 H 2.725011 1.091360 2.188057 2.814062 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173624 46 H 6.058078 4.217811 2.780721 2.167663 1.092422 47 H 6.834367 4.708496 3.511319 2.170873 1.092995 48 H 5.861867 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751539 10.288316 6.759532 27 C 4.869350 7.232392 6.549333 10.522908 7.366373 28 C 6.123720 8.524805 7.901933 11.858089 8.746111 29 C 6.573579 8.983549 8.547983 12.907228 9.543138 30 C 5.868358 8.212477 7.959489 12.726226 9.090404 31 C 4.526735 6.850625 6.606919 11.485187 7.761880 32 H 6.755064 7.925000 7.037812 8.875315 7.129680 33 H 5.723046 7.621153 7.213002 11.279467 8.074439 34 H 2.433737 4.182067 3.166854 7.099145 3.777692 35 H 2.118686 4.260686 4.329977 9.798062 5.699547 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886708 7.129839 6.270813 9.758822 6.901151 42 H 7.638103 10.050521 9.624703 13.925173 10.613744 43 H 6.513485 8.772840 8.661213 13.620057 9.866842 44 H 3.380941 5.136980 5.004842 9.877467 6.125017 45 H 2.551100 3.918048 3.530341 8.123063 4.475481 46 H 2.764025 4.794096 4.184391 8.566095 5.079601 47 H 2.689797 4.480954 4.392637 9.427242 5.577715 48 H 3.434259 5.704086 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033062 9.074294 9.028000 7.919006 6.708071 27 C 8.699058 9.606950 9.361159 8.138774 7.053634 28 C 10.081862 10.990131 10.720318 9.476297 8.415460 29 C 10.842398 11.850326 11.706953 10.517728 9.375579 30 C 10.324183 11.431936 11.451320 10.356724 9.125752 31 C 8.970234 10.101687 10.182167 9.139722 7.877106 32 H 7.909148 8.356759 8.081533 7.312749 6.805679 33 H 9.096044 10.058649 10.111650 9.203624 8.147056 34 H 5.108786 6.001952 5.846319 4.728030 3.535701 35 H 6.800743 8.070117 8.398165 7.541140 6.166370 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251515 9.044759 8.667671 7.393270 6.409437 42 H 11.919851 12.916808 12.744670 11.534946 10.414677 43 H 11.054074 12.214039 12.316559 11.267970 10.004387 44 H 7.091750 8.249156 8.559210 7.780406 6.544204 45 H 5.418952 6.518997 6.815075 6.093754 4.902944 46 H 6.434932 7.421305 7.300131 6.144275 4.914791 47 H 6.773296 7.928659 8.083770 7.120466 5.809594 48 H 7.826725 8.928722 8.928244 7.816237 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615723 6.440108 7.206124 7.217653 33 H 3.136284 3.644305 4.053003 4.054680 3.593219 34 H 3.193804 3.608969 4.993715 5.875508 5.632329 35 H 2.760743 4.038476 4.995559 5.051518 4.098472 36 H 7.294990 8.308510 9.595730 10.023721 9.207852 37 H 8.336890 9.143950 10.513537 11.160262 10.517642 38 H 10.053582 10.631701 12.017008 12.847749 12.383270 39 H 8.141672 8.176613 9.460141 10.594217 10.575112 40 H 5.886786 6.115940 7.455480 8.464821 8.307010 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985168 4.922819 4.978570 4.044934 45 H 3.459633 4.486913 5.711445 6.133841 5.429310 46 H 3.321229 3.652120 4.734623 5.440580 5.223456 47 H 4.004872 4.723968 5.637177 5.958869 5.405160 48 H 2.663115 3.187380 3.925211 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999034 4.948891 0.000000 35 H 2.827378 7.117698 4.776944 3.481405 0.000000 36 H 7.848141 8.728335 8.546207 5.224231 5.204020 37 H 9.140567 8.371151 9.278355 5.638610 6.814368 38 H 11.037108 9.115496 10.903058 7.026461 8.939473 39 H 9.435248 7.361197 9.473834 5.014764 8.079271 40 H 7.117532 6.436898 7.552878 2.747212 5.623713 41 H 3.368710 5.271321 4.201178 3.168946 4.519357 42 H 3.389584 7.988486 4.821699 6.929525 6.058665 43 H 2.135534 8.008321 4.105463 6.553393 4.570357 44 H 2.801742 5.152646 2.686777 3.638924 2.562765 45 H 4.102397 4.592405 3.791100 2.551828 3.022916 46 H 4.247160 7.396640 6.232336 2.647490 3.061983 47 H 4.426498 8.581569 6.823104 3.881605 2.514065 48 H 3.065146 7.872422 5.721176 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306558 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206857 8.807338 10.091245 7.329115 5.426665 42 H 11.086759 12.243460 13.919488 11.570074 9.483821 43 H 9.718847 11.164169 13.134055 11.538732 9.227542 44 H 6.028001 7.105913 9.058785 8.293860 6.098479 45 H 4.823536 5.523761 7.339806 6.663873 4.587490 46 H 5.805576 6.870572 8.446513 6.371682 4.036143 47 H 5.371655 6.958671 8.857628 7.540001 5.153661 48 H 6.700752 8.106609 9.918254 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978343 4.523619 0.000000 45 H 4.562906 7.192735 6.079805 1.772981 0.000000 46 H 3.491010 6.396250 6.058943 4.762472 4.400700 47 H 4.892261 6.873389 5.985407 4.909551 4.820884 48 H 3.550014 5.132247 4.546220 4.414335 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306482 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902204953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000029 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1397 612. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 -0.000000072 -0.000000350 2 9 0.000000415 0.000000412 0.000000474 3 9 0.000000367 0.000000933 0.000000190 4 8 0.000000012 -0.000000096 0.000000682 5 7 0.000000195 0.000000248 0.000000576 6 7 0.000000134 -0.000000295 0.000000437 7 7 0.000000152 0.000000098 0.000000851 8 7 -0.000000138 -0.000000212 -0.000000108 9 7 -0.000000335 -0.000001367 -0.000000582 10 6 -0.000000076 -0.000000038 0.000000887 11 6 0.000000115 0.000000108 0.000000529 12 6 -0.000000136 -0.000000071 0.000000359 13 6 0.000000132 0.000000082 -0.000000023 14 6 0.000000125 0.000000425 -0.000000043 15 6 0.000000097 0.000000460 -0.000000438 16 6 0.000000028 0.000000095 -0.000000270 17 6 -0.000000129 -0.000000549 -0.000000256 18 6 -0.000000119 -0.000000372 -0.000000354 19 6 -0.000000538 -0.000000948 -0.000000735 20 6 -0.000000199 -0.000000599 -0.000000345 21 6 -0.000000243 -0.000000857 -0.000000375 22 6 -0.000000245 -0.000001065 -0.000000486 23 6 -0.000000205 -0.000001031 -0.000000533 24 6 -0.000000172 -0.000000750 -0.000000313 25 6 -0.000000209 -0.000000496 -0.000000441 26 6 -0.000000143 0.000000669 0.000000014 27 6 0.000000239 0.000000660 0.000000075 28 6 0.000000233 0.000000830 0.000000399 29 6 0.000000259 0.000001013 0.000000249 30 6 0.000000254 0.000000901 0.000000387 31 6 0.000000187 0.000000590 0.000000544 32 1 0.000000035 -0.000000202 0.000000790 33 1 0.000000200 0.000000346 0.000000751 34 1 -0.000000041 0.000000242 -0.000000394 35 1 0.000000078 0.000000374 -0.000000132 36 1 -0.000000206 -0.000000566 -0.000000413 37 1 -0.000000275 -0.000000917 -0.000000409 38 1 -0.000000373 -0.000001225 -0.000000530 39 1 -0.000000259 -0.000000620 -0.000000532 40 1 -0.000000143 -0.000000312 -0.000000406 41 1 0.000000079 0.000000590 0.000000011 42 1 0.000000340 0.000001206 0.000000383 43 1 0.000000296 0.000000996 0.000000457 44 1 0.000000036 0.000000204 0.000000340 45 1 0.000000019 -0.000000157 0.000000243 46 1 0.000000011 0.000000348 -0.000000406 47 1 0.000000019 0.000000409 -0.000000469 48 1 0.000000108 0.000000575 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000854 RMS 0.000000119 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 4.09D-11 DEPred=-1.75D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.79319162D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06669 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 -0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A36 1.89692 0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05288 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 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0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.396861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963636 7.974937 6.691587 2 9 0 -2.003623 10.810993 2.800694 3 9 0 2.378671 9.373278 -0.043553 4 8 0 1.081971 8.428593 4.470359 5 7 0 1.113431 11.198617 5.093697 6 7 0 2.112951 10.926799 5.956980 7 7 0 2.706343 12.604619 4.562058 8 7 0 -0.487933 7.381319 6.489936 9 7 0 3.762712 4.214033 11.975191 10 6 0 3.041601 11.794656 5.598165 11 6 0 1.484735 12.195779 4.270855 12 6 0 -0.111027 10.433436 5.112736 13 6 0 -0.055891 9.193769 4.179898 14 6 0 -1.351450 8.339809 4.376194 15 6 0 -1.360907 7.115044 3.454441 16 6 0 -1.473498 7.892421 5.806014 17 6 0 -2.183345 7.278049 8.048582 18 6 0 -0.863623 7.033496 7.768712 19 6 0 2.979414 4.694987 11.263837 20 6 0 0.123864 6.440387 8.680176 21 6 0 -0.114489 6.364907 10.059889 22 6 0 0.815805 5.791385 10.910032 23 6 0 2.015227 5.285470 10.389872 24 6 0 2.268826 5.362961 9.014396 25 6 0 1.328936 5.935820 8.172667 26 6 0 0.064170 9.648491 2.730731 27 6 0 1.180763 9.295838 1.972491 28 6 0 1.292579 9.728440 0.660355 29 6 0 0.325404 10.512468 0.051780 30 6 0 -0.793245 10.871528 0.796050 31 6 0 -0.902962 10.438553 2.106962 32 1 0 3.993758 11.848200 6.108830 33 1 0 0.841452 12.588981 3.495908 34 1 0 0.910510 7.991742 5.326744 35 1 0 -2.211836 8.971965 4.139198 36 1 0 -2.733398 7.070414 8.955202 37 1 0 -1.028056 6.773250 10.479551 38 1 0 0.624546 5.739781 11.976432 39 1 0 3.197542 4.971946 8.612795 40 1 0 1.520120 5.990029 7.106800 41 1 0 1.956574 8.684917 2.416836 42 1 0 0.447539 10.832048 -0.976963 43 1 0 -1.582536 11.482807 0.372540 44 1 0 -0.939797 11.085926 4.832623 45 1 0 -0.256296 10.108694 6.144609 46 1 0 -0.477086 6.499361 3.636596 47 1 0 -2.252745 6.509400 3.634602 48 1 0 -1.361429 7.422665 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240814 4.790539 0.000000 5 N 5.437632 3.888976 5.596787 2.839467 0.000000 6 N 5.918182 5.188616 6.204065 3.084476 1.348401 7 N 7.623485 5.338846 5.635653 4.481762 2.190172 8 N 2.553851 5.260275 7.407550 2.764068 4.368709 9 N 9.343695 12.686288 13.152322 9.015064 10.156676 10 C 7.200604 5.852155 6.175073 4.054932 2.080286 11 C 6.592683 4.030837 5.232566 3.793905 1.345090 12 C 4.083426 3.011645 5.823216 2.419771 1.444008 13 C 4.031020 2.882928 4.878201 1.401640 2.494345 14 C 2.844877 3.002379 5.875034 2.436860 3.842295 15 C 3.713122 3.807953 5.596430 2.953837 5.048274 16 C 1.735385 4.222681 7.158880 2.932895 4.257995 17 C 1.713459 6.328848 9.522847 4.978927 5.913623 18 C 2.540977 6.344311 8.776020 4.075630 5.330355 19 C 8.184338 11.569830 12.251708 7.980692 9.156950 20 C 3.980199 7.628676 9.475729 4.753261 6.040102 21 C 4.696307 8.719657 10.832621 6.077266 7.038154 22 C 6.070202 9.945200 11.629855 6.963842 7.947106 23 C 6.760150 10.211669 11.211540 6.766892 7.989244 24 C 6.292577 9.302955 9.906621 5.608475 7.124725 25 C 4.977728 7.983192 8.967960 4.470121 6.101109 26 C 5.258972 2.373199 3.623438 2.355924 3.014539 27 C 6.417998 3.622421 2.346361 2.645982 3.656095 28 C 7.587220 4.076508 1.342097 4.031140 4.674188 29 C 7.832235 3.615248 2.350053 4.943559 5.149050 30 C 6.917962 2.342495 3.607040 4.794259 4.712979 31 C 5.597729 1.353304 4.065543 3.683144 3.682951 32 H 7.984179 6.927347 6.825361 4.780879 3.122297 33 H 6.780890 3.426225 5.023104 4.279747 2.135418 34 H 4.107565 4.777162 5.736220 0.976541 3.221728 35 H 2.841471 2.284068 6.223280 3.354711 4.114176 36 H 2.448494 7.238955 10.602548 6.042806 6.837497 37 H 4.420316 8.730403 11.362290 6.580483 7.292274 38 H 6.767611 10.808267 12.679089 7.986243 8.798293 39 H 7.118224 9.743054 9.745492 5.795155 7.449766 40 H 4.921010 7.362133 7.956822 3.617926 5.598872 41 H 6.556374 4.511176 2.589501 2.246685 3.767647 42 H 8.865995 4.503258 2.593943 5.987689 6.118063 43 H 7.358189 2.554326 4.507151 5.763675 5.444108 44 H 4.150894 2.309989 6.141864 3.358601 2.072825 45 H 3.490244 3.837726 6.765887 2.723382 2.041690 46 H 4.206332 4.649648 5.473413 2.616822 5.170676 47 H 3.463860 4.388754 6.571197 3.937274 5.953894 48 H 4.608617 3.471175 4.877803 3.353233 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165250 11.245995 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932386 0.000000 11 C 2.201814 1.320710 5.656392 11.324939 2.084822 12 C 2.429451 3.599285 3.369593 10.038930 3.468086 13 C 3.296254 4.405665 2.967813 10.007303 4.286088 14 C 4.603637 5.889723 2.476342 10.045966 5.720846 15 C 5.732353 6.921328 3.169735 10.357148 6.773212 16 C 4.700304 6.420538 1.303961 8.888599 5.971327 17 C 6.012182 8.027282 2.305312 7.756420 7.328324 18 C 5.224957 7.352870 1.377458 6.859068 6.529218 19 C 8.230976 10.370665 6.482978 1.162281 9.083446 20 C 5.612500 7.850214 2.461056 5.390269 6.832289 21 C 6.527344 8.781643 3.730565 4.829838 7.703899 22 C 7.251744 9.502161 4.874922 3.508114 8.319216 23 C 7.175283 9.381418 5.086049 2.591316 8.147601 24 C 6.350463 8.512129 4.248104 3.509707 7.323558 25 C 5.516685 7.707569 2.867414 4.831874 6.624744 26 C 4.029920 4.367325 4.424536 11.343395 4.657606 27 C 4.405129 4.470043 5.182398 11.512829 4.780410 28 C 5.492113 5.049200 6.531709 12.827149 5.631189 29 C 6.183719 5.512584 7.205239 13.915930 6.307466 30 C 5.923194 5.425269 6.685441 13.785942 6.214380 31 C 4.914953 4.873031 5.359981 12.565633 5.439403 32 H 2.099875 2.149909 6.339071 9.630581 1.081780 33 H 3.230547 2.148194 6.152334 12.270768 3.145011 34 H 3.233824 5.008832 1.918665 8.161372 4.367765 35 H 5.082273 6.128905 3.320839 10.942392 6.139607 36 H 6.880998 8.917282 3.349076 7.712243 8.181611 37 H 6.897213 9.108640 4.071671 5.633648 8.099663 38 H 8.084202 10.316629 5.833858 3.489412 9.120633 39 H 6.609839 8.654909 4.888183 3.492787 7.460675 40 H 5.103453 7.185794 2.519620 5.646646 6.187453 41 H 4.193222 4.530806 4.925965 10.705751 4.579150 42 H 7.131770 6.238987 8.278721 14.918002 7.133588 43 H 6.719504 6.099591 7.445999 14.697900 6.984773 44 H 3.257111 3.959037 4.083501 10.970542 4.115809 45 H 2.513529 4.184655 2.758892 9.213856 3.743953 46 H 5.629803 6.947293 2.986556 9.629682 6.653500 47 H 6.630698 7.912296 3.468103 10.536597 7.734314 48 H 6.079521 6.931704 4.176628 11.319181 6.977941 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375480 1.552418 0.000000 14 C 4.787854 2.542522 1.564050 0.000000 15 C 5.880313 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965420 2.519399 1.503142 2.479291 17 C 7.204867 4.782276 4.812771 3.912265 4.670022 18 C 6.663254 4.379521 4.266006 3.667916 4.343602 19 C 10.363288 8.961957 8.923806 8.915197 9.256442 20 C 7.376898 5.359687 5.278819 4.930377 5.474305 21 C 8.370753 6.405253 6.525350 6.142858 6.763742 22 C 9.248914 7.484404 7.591494 7.340470 7.878831 23 C 9.245332 7.672723 7.624180 7.538423 7.927536 24 C 8.354842 6.826153 6.591796 6.594008 6.867158 25 C 7.378041 5.627186 5.336121 5.232288 5.557650 26 C 3.298282 2.514117 1.523572 2.534596 2.995489 27 C 3.712753 3.581061 2.532267 3.619929 3.662257 28 C 4.377259 4.721316 3.806760 4.767247 4.655936 29 C 4.688089 5.080354 4.350369 5.121801 5.095512 30 C 4.360861 4.392167 3.848245 4.420252 4.636859 31 C 3.670338 3.108355 2.562046 3.123345 3.615401 32 H 3.129562 4.454550 5.212143 6.624355 7.623712 33 H 1.081186 2.857923 3.577783 4.862015 5.900516 34 H 4.372478 2.655411 1.921993 2.478136 3.071393 35 H 4.906623 2.738079 2.167707 1.093643 2.154328 36 H 8.124354 5.740321 5.872071 4.948581 5.669576 37 H 8.617763 6.560534 6.818332 6.309489 7.041291 38 H 10.089389 8.347562 8.554472 8.272142 8.857636 39 H 8.600576 7.281821 6.932474 7.069980 7.209781 40 H 6.823135 5.136224 4.616765 4.606907 4.785990 41 H 3.998271 3.821017 2.723478 3.860208 3.814027 42 H 5.520428 6.128240 5.434207 6.172836 6.060028 43 H 5.011321 5.073064 4.697479 5.095202 5.350195 44 H 2.725017 1.091360 2.188058 2.814062 4.224289 45 H 3.301222 1.091477 2.176543 2.730496 4.173621 46 H 6.058070 4.217812 2.780723 2.167664 1.092422 47 H 6.834361 4.708492 3.511318 2.170873 1.092995 48 H 5.861860 4.237372 2.826372 2.173336 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719710 3.026442 2.501541 3.716229 1.402184 22 C 5.975472 4.403745 3.772427 2.451217 2.423271 23 C 6.322908 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451756 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240983 5.751544 10.288331 6.759541 27 C 4.869351 7.232398 6.549343 10.522932 7.366389 28 C 6.123720 8.524808 7.901941 11.858115 8.746126 29 C 6.573576 8.983548 8.547987 12.907249 9.543149 30 C 5.868353 8.212472 7.959489 12.726240 9.090410 31 C 4.526730 6.850621 6.606919 11.485197 7.761884 32 H 6.755055 7.924994 7.037808 8.875328 7.129681 33 H 5.723046 7.621170 7.213013 11.279483 8.074452 34 H 2.433733 4.182069 3.166859 7.099157 3.777701 35 H 2.118687 4.260686 4.329979 9.798066 5.699550 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863652 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886713 7.129851 6.270828 9.758851 6.901172 42 H 7.638099 10.050518 9.624707 13.925196 10.613755 43 H 6.513478 8.772832 8.661211 13.620067 9.866844 44 H 3.380946 5.136996 5.004859 9.877491 6.125036 45 H 2.551097 3.918059 3.530355 8.123087 4.475500 46 H 2.764024 4.794089 4.184387 8.566093 5.079598 47 H 2.689796 4.480944 4.392631 9.427238 5.577710 48 H 3.434259 5.704081 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788753 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033082 9.074315 9.028014 7.919010 6.708072 27 C 8.699084 9.606978 9.361180 8.138786 7.053641 28 C 10.081887 10.990159 10.720341 9.476311 8.415469 29 C 10.842418 11.850349 11.706971 10.517738 9.375585 30 C 10.324198 11.431952 11.451332 10.356728 9.125752 31 C 8.970247 10.101702 10.182176 9.139722 7.877103 32 H 7.909176 8.356790 8.081543 7.312731 6.805654 33 H 9.096085 10.058688 10.111665 9.203612 8.147040 34 H 5.108804 6.001970 5.846330 4.728032 3.535699 35 H 6.800750 8.070124 8.398169 7.541141 6.166370 36 H 2.928610 4.249014 5.271978 5.285939 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873400 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396059 3.872995 3.394127 2.143058 1.084233 41 H 8.251547 9.044792 8.667698 7.393287 6.409450 42 H 11.919871 12.916832 12.744690 11.534958 10.414683 43 H 11.054085 12.214052 12.316567 11.267971 10.004384 44 H 7.091788 8.249194 8.559234 7.780412 6.544206 45 H 5.418992 6.519035 6.815099 6.093759 4.902944 46 H 6.434924 7.421298 7.300130 6.144279 4.914797 47 H 6.773281 7.928646 8.083766 7.120472 5.809602 48 H 7.826721 8.928719 8.928244 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629559 5.615763 6.440157 7.206168 7.217681 33 H 3.136263 3.644273 4.052971 4.054656 3.593204 34 H 3.193806 3.608977 4.993724 5.875513 5.632330 35 H 2.760738 4.038471 4.995551 5.051508 4.098461 36 H 7.294992 8.308515 9.595732 10.023719 9.207846 37 H 8.336917 9.143982 10.513567 11.160288 10.517662 38 H 10.053608 10.631734 12.017041 12.847777 12.383292 39 H 8.141669 8.176618 9.460149 10.594222 10.575110 40 H 5.886775 6.115936 7.455478 8.464816 8.307001 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737174 3.985166 4.922813 4.978559 4.044919 45 H 3.459631 4.486919 5.711448 6.133839 5.429302 46 H 3.321231 3.652123 4.734626 5.440582 5.223458 47 H 4.004869 4.723963 5.637170 5.958861 5.405153 48 H 2.663112 3.187373 3.925203 4.234865 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479192 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431993 4.999034 4.948872 0.000000 35 H 2.827369 7.117695 4.776944 3.481401 0.000000 36 H 7.848136 8.728328 8.546228 5.224234 5.204019 37 H 9.140588 8.371197 9.278419 5.638633 6.814379 38 H 11.037128 9.115544 10.903113 7.026483 8.939481 39 H 9.435242 7.361160 9.473801 5.014760 8.079270 40 H 7.117519 6.436847 7.552834 2.747195 5.623709 41 H 3.368710 5.271366 4.201144 3.168960 4.519355 42 H 3.389585 7.988535 4.821676 6.929531 6.058654 43 H 2.135534 8.008345 4.105456 6.553392 4.570345 44 H 2.801728 5.152644 2.686788 3.638924 2.562762 45 H 4.102387 4.592398 3.791106 2.551828 3.022907 46 H 4.247162 7.396653 6.232320 2.647494 3.061983 47 H 4.426492 8.581573 6.823093 3.881607 2.514064 48 H 3.065146 7.872434 5.721160 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306542 0.000000 38 H 4.708950 2.457601 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206868 8.807375 10.091284 7.329125 5.426664 42 H 11.086756 12.243485 13.919517 11.570081 9.483818 43 H 9.718836 11.164186 13.134073 11.538729 9.227532 44 H 6.028017 7.105966 9.058833 8.293855 6.098462 45 H 4.823548 5.523814 7.339854 6.663867 4.587469 46 H 5.805567 6.870561 8.446503 6.371690 4.036157 47 H 5.371643 6.958650 8.857610 7.540014 5.153681 48 H 6.700746 8.106604 9.918249 8.081834 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978331 4.523601 0.000000 45 H 4.562918 7.192733 6.079792 1.772981 0.000000 46 H 3.491013 6.396252 6.058946 4.762474 4.400701 47 H 4.892259 6.873380 5.985399 4.909549 4.820878 48 H 3.550006 5.132240 4.546220 4.414333 4.734360 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306486 0.0724275 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9895618110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000038 -0.000002 0.000006 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1358. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1358. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000235 -0.000000105 2 9 -0.000000102 0.000000700 0.000000167 3 9 0.000000151 0.000001007 0.000000318 4 8 0.000000098 0.000000461 -0.000000757 5 7 -0.000000070 -0.000000185 0.000000456 6 7 -0.000000057 0.000000061 0.000000672 7 7 0.000000102 0.000000120 0.000000867 8 7 0.000000003 -0.000000109 -0.000000437 9 7 -0.000000458 -0.000001204 -0.000000697 10 6 0.000000232 -0.000000177 0.000000523 11 6 0.000000195 0.000000289 0.000000969 12 6 0.000000319 0.000000218 0.000000285 13 6 0.000000032 0.000000455 0.000000256 14 6 -0.000000026 0.000000010 -0.000000184 15 6 0.000000005 0.000000365 -0.000000216 16 6 -0.000000110 -0.000000164 -0.000000105 17 6 -0.000000188 -0.000000261 -0.000000471 18 6 -0.000000185 -0.000000434 -0.000000259 19 6 -0.000000241 -0.000001282 -0.000000516 20 6 -0.000000193 -0.000000567 -0.000000459 21 6 -0.000000289 -0.000000820 -0.000000436 22 6 -0.000000306 -0.000001000 -0.000000517 23 6 -0.000000357 -0.000000897 -0.000000443 24 6 -0.000000333 -0.000000648 -0.000000636 25 6 -0.000000111 -0.000000577 -0.000000434 26 6 0.000000454 0.000000341 0.000000399 27 6 0.000000132 0.000000572 0.000000277 28 6 0.000000244 0.000000907 0.000000096 29 6 0.000000339 0.000000980 0.000000507 30 6 0.000000285 0.000000871 0.000000384 31 6 0.000000208 0.000000722 -0.000000029 32 1 0.000000062 -0.000000214 0.000000764 33 1 0.000000171 0.000000358 0.000000789 34 1 0.000000008 -0.000000268 0.000000345 35 1 0.000000066 0.000000246 0.000000071 36 1 -0.000000173 -0.000000582 -0.000000391 37 1 -0.000000269 -0.000000864 -0.000000365 38 1 -0.000000362 -0.000001190 -0.000000482 39 1 -0.000000207 -0.000000673 -0.000000529 40 1 -0.000000132 -0.000000348 -0.000000432 41 1 0.000000203 0.000000452 0.000000208 42 1 0.000000352 0.000001160 0.000000489 43 1 0.000000305 0.000000973 0.000000469 44 1 0.000000137 0.000000090 0.000000493 45 1 -0.000000006 -0.000000057 0.000000300 46 1 0.000000061 0.000000371 -0.000000415 47 1 0.000000048 0.000000388 -0.000000510 48 1 0.000000115 0.000000641 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000917 RMS 0.000000128 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= 1.59D-11 DEPred=-2.40D-11 R=-6.64D-01 Trust test=-6.64D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.01275619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06669 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.545158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963645 7.974928 6.691587 2 9 0 -2.003628 10.810991 2.800681 3 9 0 2.378696 9.373288 -0.043527 4 8 0 1.081962 8.428584 4.470358 5 7 0 1.113423 11.198611 5.093705 6 7 0 2.112957 10.926781 5.956969 7 7 0 2.706324 12.604626 4.562066 8 7 0 -0.487942 7.381310 6.489930 9 7 0 3.762726 4.214052 11.975181 10 6 0 3.041600 11.794644 5.598153 11 6 0 1.484712 12.195790 4.270876 12 6 0 -0.111032 10.433427 5.112746 13 6 0 -0.055898 9.193764 4.179901 14 6 0 -1.351459 8.339802 4.376191 15 6 0 -1.360912 7.115041 3.454434 16 6 0 -1.473509 7.892411 5.806009 17 6 0 -2.183349 7.278046 8.048581 18 6 0 -0.863628 7.033492 7.768708 19 6 0 2.979423 4.695001 11.263828 20 6 0 0.123862 6.440387 8.680170 21 6 0 -0.114472 6.364942 10.059888 22 6 0 0.815826 5.791424 10.910030 23 6 0 2.015233 5.285479 10.389864 24 6 0 2.268813 5.362937 9.014382 25 6 0 1.328920 5.935792 8.172654 26 6 0 0.064170 9.648492 2.730736 27 6 0 1.180770 9.295842 1.972505 28 6 0 1.292597 9.728447 0.660372 29 6 0 0.325427 10.512476 0.051790 30 6 0 -0.793230 10.871531 0.796050 31 6 0 -0.902959 10.438553 2.106960 32 1 0 3.993766 11.848181 6.108803 33 1 0 0.841416 12.589004 3.495947 34 1 0 0.910504 7.991730 5.326742 35 1 0 -2.211846 8.971958 4.139196 36 1 0 -2.733398 7.070411 8.955204 37 1 0 -1.028026 6.773310 10.479554 38 1 0 0.624581 5.739847 11.976434 39 1 0 3.197518 4.971898 8.612777 40 1 0 1.520090 5.989975 7.106783 41 1 0 1.956577 8.684921 2.416857 42 1 0 0.447571 10.832058 -0.976951 43 1 0 -1.582518 11.482809 0.372534 44 1 0 -0.939805 11.085916 4.832639 45 1 0 -0.256298 10.108681 6.144618 46 1 0 -0.477088 6.499360 3.636587 47 1 0 -2.252748 6.509393 3.634591 48 1 0 -1.361434 7.422667 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909585 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637521 4.240819 4.790526 0.000000 5 N 5.437632 3.888986 5.596773 2.839472 0.000000 6 N 5.918191 5.188625 6.204023 3.084469 1.348401 7 N 7.623485 5.338844 5.635634 4.481773 2.190172 8 N 2.553851 5.260282 7.407540 2.764065 4.368707 9 N 9.343694 12.686287 13.152284 9.015051 10.156652 10 C 7.200611 5.852158 6.175027 4.054931 2.080287 11 C 6.592678 4.030839 5.232571 3.793921 1.345090 12 C 4.083425 3.011663 5.823211 2.419772 1.444008 13 C 4.031020 2.882936 4.878199 1.401640 2.494346 14 C 2.844879 3.002387 5.875037 2.436860 3.842298 15 C 3.713128 3.807955 5.596434 2.953833 5.048276 16 C 1.735386 4.222692 7.158879 2.932896 4.257999 17 C 1.713459 6.328859 9.522841 4.978924 5.913614 18 C 2.540977 6.344319 8.776008 4.075625 5.330346 19 C 8.184337 11.569830 12.251673 7.980679 9.156927 20 C 3.980199 7.628681 9.475709 4.753252 6.040088 21 C 4.696307 8.719653 10.832591 6.077247 7.038115 22 C 6.070202 9.945195 11.629820 6.963822 7.947067 23 C 6.760149 10.211670 11.211509 6.766880 7.989224 24 C 6.292575 9.302963 9.906599 5.608473 7.124727 25 C 4.977726 7.983203 8.967945 4.470123 6.101118 26 C 5.258975 2.373201 3.623438 2.355920 3.014535 27 C 6.418000 3.622422 2.346361 2.645971 3.656084 28 C 7.587225 4.076509 1.342097 4.031129 4.674176 29 C 7.832244 3.615248 2.350053 4.943550 5.149041 30 C 6.917974 2.342494 3.607040 4.794254 4.712976 31 C 5.597739 1.353304 4.065544 3.683142 3.682951 32 H 7.984190 6.927349 6.825299 4.780873 3.122297 33 H 6.780878 3.426223 5.023140 4.279771 2.135418 34 H 4.107568 4.777172 5.736208 0.976542 3.221734 35 H 2.841473 2.284079 6.223288 3.354712 4.114180 36 H 2.448495 7.238967 10.602542 6.042802 6.837488 37 H 4.420317 8.730392 11.362256 6.580457 7.292219 38 H 6.767612 10.808257 12.679049 7.986219 8.798241 39 H 7.118222 9.743068 9.745475 5.795161 7.449784 40 H 4.921007 7.362153 7.956818 3.617943 5.598907 41 H 6.556370 4.511177 2.589502 2.246669 3.767634 42 H 8.866006 4.503257 2.593942 5.987679 6.118053 43 H 7.358204 2.554325 4.507150 5.763671 5.444108 44 H 4.150887 2.310011 6.141867 3.358602 2.072824 45 H 3.490245 3.837748 6.765880 2.723383 2.041690 46 H 4.206339 4.649647 5.473409 2.616814 5.170675 47 H 3.463869 4.388759 6.571204 3.937270 5.953897 48 H 4.608622 3.471171 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418958 0.000000 9 N 9.165225 11.245976 7.628085 0.000000 10 C 1.320725 1.357187 5.721053 9.932365 0.000000 11 C 2.201813 1.320710 5.656393 11.324919 2.084822 12 C 2.429452 3.599285 3.369587 10.038906 3.468086 13 C 3.296248 4.405667 2.967808 10.007288 4.286084 14 C 4.603639 5.889727 2.476340 10.045961 5.720847 15 C 5.732348 6.921330 3.169734 10.357148 6.773207 16 C 4.700312 6.420543 1.303961 8.888597 5.971335 17 C 6.012184 8.027276 2.305312 7.756419 7.328326 18 C 5.224955 7.352867 1.377458 6.859067 6.529218 19 C 8.230954 10.370649 6.482976 1.162281 9.083428 20 C 5.612491 7.850206 2.461055 5.390268 6.832283 21 C 6.527309 8.781606 3.730561 4.829838 7.703865 22 C 7.251708 9.502124 4.874919 3.508114 8.319181 23 C 7.175263 9.381405 5.086047 2.591316 8.147586 24 C 6.350467 8.512144 4.248104 3.509706 7.323570 25 C 5.516697 7.707590 2.867415 4.831874 6.624763 26 C 4.029904 4.367320 4.424531 11.343377 4.657590 27 C 4.405097 4.470033 5.182389 11.512801 4.780379 28 C 5.492079 5.049183 6.531701 12.827119 5.631151 29 C 6.183692 5.512563 7.205235 13.915905 6.307432 30 C 5.923179 5.425253 6.685440 13.785925 6.214359 31 C 4.914945 4.873023 5.359981 12.565620 5.439390 32 H 2.099875 2.149909 6.339077 9.630560 1.081780 33 H 3.230546 2.148194 6.152333 12.270749 3.145010 34 H 3.233822 5.008844 1.918663 8.161358 4.367768 35 H 5.082278 6.128906 3.320837 10.942387 6.139610 36 H 6.881000 8.917274 3.349076 7.712242 8.181612 37 H 6.897164 9.108583 4.071665 5.633649 8.099613 38 H 8.084152 10.316574 5.833853 3.489413 9.120583 39 H 6.609858 8.654944 4.888185 3.492786 7.460706 40 H 5.103491 7.185844 2.519626 5.646646 6.187499 41 H 4.193183 4.530798 4.925951 10.705718 4.579116 42 H 7.131740 6.238964 8.278716 14.917974 7.133551 43 H 6.719494 6.099575 7.446000 14.697887 6.984755 44 H 3.257115 3.959034 4.083491 10.970516 4.115811 45 H 2.513537 4.184656 2.758886 9.213830 3.743959 46 H 5.629792 6.947295 2.986556 9.629683 6.653491 47 H 6.630696 7.912299 3.468103 10.536601 7.734312 48 H 6.079513 6.931704 4.176626 11.319180 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787860 2.542526 1.564052 0.000000 15 C 5.880320 3.914574 2.559386 1.532895 0.000000 16 C 5.443049 2.965421 2.519398 1.503142 2.479292 17 C 7.204855 4.782265 4.812765 3.912265 4.670028 18 C 6.663246 4.379509 4.265998 3.667914 4.343605 19 C 10.363270 8.961934 8.923792 8.915192 9.256443 20 C 7.376886 5.359670 5.278809 4.930374 5.474306 21 C 8.370713 6.405217 6.525329 6.142851 6.763748 22 C 9.248875 7.484368 7.591473 7.340464 7.878836 23 C 9.245316 7.672701 7.624167 7.538419 7.927537 24 C 8.354852 6.826149 6.591793 6.594006 6.867153 25 C 7.378056 5.627186 5.336121 5.232287 5.557645 26 C 3.298287 2.514118 1.523572 2.534599 2.995492 27 C 3.712760 3.581056 2.532265 3.619931 3.662260 28 C 4.377262 4.721314 3.806758 4.767251 4.655941 29 C 4.688089 5.080356 4.350369 5.121807 5.095517 30 C 4.360860 4.392174 3.848247 4.420258 4.636862 31 C 3.670340 3.108364 2.562049 3.123350 3.615403 32 H 3.129562 4.454551 5.212137 6.624356 7.623704 33 H 1.081186 2.857921 3.577796 4.862021 5.900530 34 H 4.372492 2.655412 1.921995 2.478139 3.071392 35 H 4.906625 2.738085 2.167709 1.093643 2.154328 36 H 8.124339 5.740310 5.872065 4.948582 5.669583 37 H 8.617704 6.560485 6.818303 6.309480 7.041299 38 H 10.089334 8.347517 8.554445 8.272134 8.857643 39 H 8.600605 7.281828 6.932478 7.069980 7.209774 40 H 6.823178 5.136245 4.616779 4.606909 4.785979 41 H 3.998280 3.821008 2.723473 3.860207 3.814030 42 H 5.520427 6.128242 5.434207 6.172842 6.060033 43 H 5.011318 5.073074 4.697482 5.095209 5.350198 44 H 2.725011 1.091360 2.188057 2.814062 4.224290 45 H 3.301219 1.091477 2.176544 2.730502 4.173625 46 H 6.058077 4.217811 2.780720 2.167663 1.092422 47 H 6.834367 4.708496 3.511319 2.170873 1.092995 48 H 5.861867 4.237374 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322905 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157279 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751538 10.288315 6.759531 27 C 4.869349 7.232392 6.549332 10.522906 7.366372 28 C 6.123720 8.524805 7.901932 11.858087 8.746110 29 C 6.573580 8.983550 8.547983 12.907226 9.543138 30 C 5.868359 8.212477 7.959489 12.726225 9.090404 31 C 4.526735 6.850625 6.606919 11.485186 7.761880 32 H 6.755064 7.925000 7.037811 8.875311 7.129678 33 H 5.723046 7.621153 7.213001 11.279465 8.074438 34 H 2.433737 4.182066 3.166854 7.099143 3.777691 35 H 2.118686 4.260686 4.329977 9.798062 5.699546 36 H 3.490047 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886708 7.129839 6.270812 9.758820 6.901149 42 H 7.638103 10.050521 9.624702 13.925171 10.613743 43 H 6.513486 8.772841 8.661213 13.620056 9.866842 44 H 3.380942 5.136980 5.004842 9.877466 6.125016 45 H 2.551100 3.918048 3.530341 8.123062 4.475481 46 H 2.764025 4.794097 4.184391 8.566095 5.079601 47 H 2.689797 4.480954 4.392637 9.427242 5.577715 48 H 3.434259 5.704086 5.399930 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033062 9.074294 9.027999 7.919005 6.708070 27 C 8.699057 9.606949 9.361157 8.138772 7.053632 28 C 10.081861 10.990130 10.720316 9.476295 8.415458 29 C 10.842397 11.850325 11.706951 10.517726 9.375578 30 C 10.324183 11.431935 11.451319 10.356723 9.125751 31 C 8.970234 10.101687 10.182167 9.139721 7.877105 32 H 7.909147 8.356757 8.081530 7.312745 6.805676 33 H 9.096043 10.058648 10.111648 9.203621 8.147054 34 H 5.108786 6.001951 5.846317 4.728028 3.535699 35 H 6.800743 8.070117 8.398165 7.541139 6.166369 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251514 9.044757 8.667669 7.393268 6.409435 42 H 11.919850 12.916807 12.744669 11.534944 10.414675 43 H 11.054074 12.214039 12.316558 11.267969 10.004386 44 H 7.091749 8.249156 8.559210 7.780405 6.544203 45 H 5.418952 6.518996 6.815075 6.093753 4.902943 46 H 6.434932 7.421305 7.300131 6.144275 4.914792 47 H 6.773296 7.928659 8.083770 7.120466 5.809594 48 H 7.826725 8.928722 8.928244 7.816237 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629537 5.615722 6.440107 7.206124 7.217653 33 H 3.136284 3.644305 4.053003 4.054680 3.593219 34 H 3.193804 3.608968 4.993715 5.875508 5.632329 35 H 2.760743 4.038476 4.995559 5.051518 4.098472 36 H 7.294990 8.308509 9.595729 10.023722 9.207853 37 H 8.336890 9.143949 10.513537 11.160262 10.517642 38 H 10.053581 10.631700 12.017007 12.847748 12.383270 39 H 8.141670 8.176610 9.460138 10.594215 10.575110 40 H 5.886785 6.115938 7.455478 8.464819 8.307009 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737179 3.985168 4.922819 4.978570 4.044934 45 H 3.459633 4.486913 5.711445 6.133841 5.429311 46 H 3.321228 3.652119 4.734622 5.440579 5.223455 47 H 4.004872 4.723968 5.637177 5.958869 5.405160 48 H 2.663115 3.187381 3.925212 4.234872 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097834 4.160907 0.000000 34 H 4.431996 4.999034 4.948890 0.000000 35 H 2.827378 7.117698 4.776945 3.481405 0.000000 36 H 7.848142 8.728334 8.546207 5.224230 5.204020 37 H 9.140567 8.371151 9.278355 5.638609 6.814368 38 H 11.037108 9.115495 10.903057 7.026460 8.939472 39 H 9.435247 7.361193 9.473831 5.014762 8.079271 40 H 7.117531 6.436895 7.552876 2.747211 5.623713 41 H 3.368710 5.271320 4.201177 3.168945 4.519357 42 H 3.389584 7.988486 4.821699 6.929524 6.058665 43 H 2.135534 8.008321 4.105463 6.553393 4.570358 44 H 2.801743 5.152646 2.686777 3.638924 2.562765 45 H 4.102398 4.592405 3.791100 2.551828 3.022916 46 H 4.247160 7.396639 6.232335 2.647490 3.061983 47 H 4.426498 8.581568 6.823104 3.881605 2.514066 48 H 3.065146 7.872421 5.721176 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206856 8.807337 10.091243 7.329112 5.426662 42 H 11.086760 12.243460 13.919487 11.570071 9.483819 43 H 9.718848 11.164170 13.134055 11.538730 9.227541 44 H 6.028001 7.105913 9.058785 8.293859 6.098478 45 H 4.823536 5.523761 7.339806 6.663872 4.587489 46 H 5.805576 6.870573 8.446513 6.371682 4.036143 47 H 5.371655 6.958671 8.857628 7.540001 5.153661 48 H 6.700752 8.106609 9.918254 8.081828 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978343 4.523620 0.000000 45 H 4.562905 7.192735 6.079806 1.772980 0.000000 46 H 3.491009 6.396249 6.058943 4.762472 4.400700 47 H 4.892261 6.873389 5.985407 4.909552 4.820884 48 H 3.550015 5.132247 4.546220 4.414335 4.734364 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306481 0.0724277 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9902759767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000038 0.000001 -0.000005 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1293. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2631 497. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000000049 -0.000000414 2 9 0.000000501 0.000000376 0.000000449 3 9 0.000000411 0.000000921 0.000000154 4 8 -0.000000033 -0.000000150 0.000000833 5 7 0.000000258 0.000000273 0.000000640 6 7 0.000000135 -0.000000300 0.000000349 7 7 0.000000214 0.000000127 0.000000838 8 7 -0.000000224 -0.000000201 -0.000000082 9 7 -0.000000390 -0.000001337 -0.000000635 10 6 -0.000000125 -0.000000058 0.000000965 11 6 0.000000045 0.000000073 0.000000476 12 6 -0.000000194 -0.000000077 0.000000383 13 6 0.000000127 0.000000044 -0.000000075 14 6 0.000000103 0.000000480 -0.000000015 15 6 0.000000111 0.000000462 -0.000000463 16 6 0.000000119 0.000000108 -0.000000278 17 6 -0.000000110 -0.000000575 -0.000000207 18 6 -0.000000036 -0.000000381 -0.000000399 19 6 -0.000000200 -0.000001151 -0.000000419 20 6 -0.000000208 -0.000000611 -0.000000310 21 6 -0.000000251 -0.000000839 -0.000000464 22 6 -0.000000474 -0.000000968 -0.000000407 23 6 -0.000000320 -0.000000961 -0.000000665 24 6 -0.000000129 -0.000000734 -0.000000539 25 6 -0.000000304 -0.000000446 -0.000000449 26 6 -0.000000139 0.000000689 -0.000000065 27 6 0.000000174 0.000000685 0.000000125 28 6 0.000000270 0.000000781 0.000000495 29 6 0.000000249 0.000001033 0.000000174 30 6 0.000000199 0.000000920 0.000000421 31 6 0.000000179 0.000000553 0.000000702 32 1 0.000000044 -0.000000194 0.000000793 33 1 0.000000203 0.000000350 0.000000746 34 1 -0.000000013 0.000000306 -0.000000513 35 1 0.000000085 0.000000363 -0.000000139 36 1 -0.000000218 -0.000000567 -0.000000402 37 1 -0.000000257 -0.000000934 -0.000000403 38 1 -0.000000350 -0.000001247 -0.000000480 39 1 -0.000000211 -0.000000644 -0.000000517 40 1 -0.000000134 -0.000000316 -0.000000379 41 1 0.000000066 0.000000608 -0.000000020 42 1 0.000000343 0.000001217 0.000000349 43 1 0.000000288 0.000001007 0.000000441 44 1 0.000000048 0.000000204 0.000000336 45 1 0.000000022 -0.000000155 0.000000222 46 1 -0.000000003 0.000000345 -0.000000409 47 1 0.000000019 0.000000409 -0.000000468 48 1 0.000000106 0.000000561 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001337 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000995 RMS 0.000000139 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.00D-11 DEPred=-2.55D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.39555789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Quartic linear search produced a step of -0.27359. Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 -0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 -0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84540 -0.00000 -0.00000 -0.00000 -0.00000 1.84540 R7 2.54811 -0.00000 -0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 0.00000 -0.00000 0.00000 0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 -0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 -0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 -0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 0.00000 -0.00000 0.00000 0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R31 2.77582 0.00000 0.00000 -0.00000 0.00000 2.77582 R32 2.70048 0.00000 -0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.569515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963644 7.974915 6.691580 2 9 0 -2.003622 10.810990 2.800694 3 9 0 2.378687 9.373292 -0.043538 4 8 0 1.081969 8.428582 4.470359 5 7 0 1.113427 11.198614 5.093699 6 7 0 2.112966 10.926785 5.956957 7 7 0 2.706321 12.604638 4.562058 8 7 0 -0.487936 7.381314 6.489933 9 7 0 3.762715 4.214048 11.975194 10 6 0 3.041605 11.794653 5.598141 11 6 0 1.484709 12.195797 4.270872 12 6 0 -0.111026 10.433427 5.112744 13 6 0 -0.055891 9.193764 4.179901 14 6 0 -1.351452 8.339804 4.376192 15 6 0 -1.360908 7.115042 3.454434 16 6 0 -1.473503 7.892411 5.806009 17 6 0 -2.183351 7.278030 8.048575 18 6 0 -0.863627 7.033487 7.768708 19 6 0 2.979415 4.694998 11.263838 20 6 0 0.123862 6.440384 8.680173 21 6 0 -0.114473 6.364947 10.059892 22 6 0 0.815823 5.791428 10.910036 23 6 0 2.015227 5.285476 10.389872 24 6 0 2.268808 5.362927 9.014390 25 6 0 1.328917 5.935782 8.172659 26 6 0 0.064174 9.648492 2.730736 27 6 0 1.180771 9.295843 1.972499 28 6 0 1.292591 9.728451 0.660366 29 6 0 0.325418 10.512479 0.051789 30 6 0 -0.793235 10.871534 0.796055 31 6 0 -0.902958 10.438553 2.106965 32 1 0 3.993772 11.848192 6.108787 33 1 0 0.841408 12.589012 3.495947 34 1 0 0.910508 7.991733 5.326745 35 1 0 -2.211838 8.971961 4.139196 36 1 0 -2.733404 7.070387 8.955193 37 1 0 -1.028025 6.773321 10.479554 38 1 0 0.624578 5.739857 11.976441 39 1 0 3.197512 4.971883 8.612786 40 1 0 1.520087 5.989960 7.106788 41 1 0 1.956580 8.684922 2.416846 42 1 0 0.447557 10.832063 -0.976952 43 1 0 -1.582525 11.482813 0.372544 44 1 0 -0.939801 11.085913 4.832638 45 1 0 -0.256288 10.108682 6.144617 46 1 0 -0.477084 6.499362 3.636585 47 1 0 -2.252743 6.509395 3.634594 48 1 0 -1.361433 7.422668 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637523 4.240816 4.790535 0.000000 5 N 5.437644 3.888974 5.596775 2.839475 0.000000 6 N 5.918207 5.188613 6.204022 3.084468 1.348401 7 N 7.623496 5.338833 5.635642 4.481782 2.190172 8 N 2.553851 5.260273 7.407548 2.764065 4.368709 9 N 9.343694 12.686282 13.152310 9.015057 10.156666 10 C 7.200626 5.852146 6.175030 4.054935 2.080286 11 C 6.592687 4.030828 5.232578 3.793930 1.345090 12 C 4.083434 3.011653 5.823213 2.419772 1.444008 13 C 4.031024 2.882931 4.878201 1.401639 2.494346 14 C 2.844878 3.002380 5.875036 2.436860 3.842297 15 C 3.713120 3.807951 5.596434 2.953834 5.048275 16 C 1.735386 4.222683 7.158882 2.932896 4.258002 17 C 1.713459 6.328852 9.522847 4.978927 5.913630 18 C 2.540977 6.344311 8.776018 4.075627 5.330357 19 C 8.184337 11.569825 12.251697 7.980684 9.156941 20 C 3.980199 7.628673 9.475723 4.753255 6.040099 21 C 4.696307 8.719641 10.832603 6.077248 7.038121 22 C 6.070202 9.945185 11.629836 6.963825 7.947075 23 C 6.760149 10.211664 11.211530 6.766884 7.989236 24 C 6.292574 9.302961 9.906622 5.608480 7.124744 25 C 4.977725 7.983200 8.967965 4.470130 6.101134 26 C 5.258976 2.373200 3.623438 2.355923 3.014533 27 C 6.418002 3.622421 2.346361 2.645979 3.656085 28 C 7.587224 4.076508 1.342097 4.031137 4.674176 29 C 7.832240 3.615248 2.350053 4.943557 5.149038 30 C 6.917968 2.342494 3.607040 4.794258 4.712970 31 C 5.597735 1.353304 4.065543 3.683144 3.682945 32 H 7.984207 6.927337 6.825301 4.780876 3.122297 33 H 6.780884 3.426213 5.023150 4.279781 2.135418 34 H 4.107568 4.777165 5.736218 0.976541 3.221735 35 H 2.841474 2.284069 6.223283 3.354712 4.114176 36 H 2.448495 7.238961 10.602548 6.042806 6.837508 37 H 4.420317 8.730376 11.362263 6.580455 7.292220 38 H 6.767612 10.808245 12.679063 7.986220 8.798247 39 H 7.118221 9.743068 9.745503 5.795170 7.449803 40 H 4.921006 7.362154 7.956840 3.617954 5.598927 41 H 6.556376 4.511176 2.589502 2.246680 3.767638 42 H 8.866000 4.503258 2.593942 5.987686 6.118050 43 H 7.358196 2.554326 4.507151 5.763674 5.444100 44 H 4.150894 2.309999 6.141867 3.358602 2.072824 45 H 3.490259 3.837738 6.765882 2.723381 2.041691 46 H 4.206333 4.649643 5.473409 2.616814 5.170675 47 H 3.463855 4.388756 6.571204 3.937269 5.953896 48 H 4.608614 3.471169 4.877813 3.353233 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418963 0.000000 9 N 9.165243 11.246001 7.628086 0.000000 10 C 1.320725 1.357187 5.721059 9.932390 0.000000 11 C 2.201814 1.320710 5.656396 11.324938 2.084822 12 C 2.429452 3.599285 3.369585 10.038912 3.468086 13 C 3.296245 4.405669 2.967808 10.007293 4.286083 14 C 4.603638 5.889726 2.476341 10.045964 5.720847 15 C 5.732347 6.921332 3.169737 10.357153 6.773208 16 C 4.700316 6.420547 1.303961 8.888598 5.971340 17 C 6.012206 8.027293 2.305312 7.756419 7.328347 18 C 5.224970 7.352880 1.377458 6.859067 6.529234 19 C 8.230972 10.370672 6.482977 1.162281 9.083452 20 C 5.612507 7.850222 2.461056 5.390268 6.832301 21 C 6.527321 8.781617 3.730560 4.829838 7.703879 22 C 7.251721 9.502138 4.874919 3.508114 8.319197 23 C 7.175281 9.381426 5.086048 2.591316 8.147608 24 C 6.350488 8.512170 4.248107 3.509707 7.323597 25 C 5.516718 7.707614 2.867418 4.831874 6.624788 26 C 4.029899 4.367320 4.424532 11.343385 4.657587 27 C 4.405095 4.470038 5.182395 11.512818 4.780380 28 C 5.492076 5.049187 6.531706 12.827138 5.631151 29 C 6.183687 5.512563 7.205237 13.915920 6.307428 30 C 5.923172 5.425249 6.685439 13.785933 6.214352 31 C 4.914937 4.873018 5.359978 12.565624 5.439383 32 H 2.099875 2.149909 6.339083 9.630591 1.081780 33 H 3.230547 2.148194 6.152335 12.270766 3.145010 34 H 3.233822 5.008850 1.918663 8.161364 4.367772 35 H 5.082275 6.128902 3.320837 10.942389 6.139606 36 H 6.881027 8.917296 3.349076 7.712240 8.181639 37 H 6.897171 9.108587 4.071662 5.633650 8.099621 38 H 8.084164 10.316585 5.833852 3.489413 9.120597 39 H 6.609880 8.654976 4.888189 3.492786 7.460736 40 H 5.103514 7.185873 2.519630 5.646646 6.187527 41 H 4.193183 4.530808 4.925961 10.705739 4.579120 42 H 7.131735 6.238963 8.278719 14.917991 7.133548 43 H 6.719486 6.099567 7.445997 14.697891 6.984746 44 H 3.257116 3.959033 4.083487 10.970519 4.115810 45 H 2.513538 4.184655 2.758884 9.213833 3.743959 46 H 5.629792 6.947299 2.986563 9.629691 6.653494 47 H 6.630696 7.912300 3.468105 10.536601 7.734313 48 H 6.079512 6.931707 4.176630 11.319188 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375490 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443051 2.965422 2.519399 1.503142 2.479291 17 C 7.204869 4.782276 4.812771 3.912265 4.670023 18 C 6.663256 4.379514 4.266001 3.667915 4.343604 19 C 10.363287 8.961939 8.923797 8.915195 9.256447 20 C 7.376898 5.359674 5.278812 4.930375 5.474308 21 C 8.370720 6.405217 6.525330 6.142851 6.763750 22 C 9.248884 7.484370 7.591475 7.340464 7.878839 23 C 9.245331 7.672706 7.624171 7.538422 7.927541 24 C 8.354872 6.826157 6.591800 6.594010 6.867158 25 C 7.378076 5.627195 5.336128 5.232291 5.557649 26 C 3.298289 2.514117 1.523572 2.534598 2.995490 27 C 3.712766 3.581058 2.532266 3.619931 3.662260 28 C 4.377267 4.721314 3.806760 4.767249 4.655940 29 C 4.688089 5.080354 4.350369 5.121803 5.095514 30 C 4.360855 4.392170 3.848246 4.420253 4.636859 31 C 3.670335 3.108359 2.562047 3.123345 3.615400 32 H 3.129562 4.454551 5.212136 6.624356 7.623706 33 H 1.081186 2.857921 3.577800 4.862020 5.900531 34 H 4.372497 2.655409 1.921993 2.478138 3.071395 35 H 4.906620 2.738081 2.167708 1.093643 2.154328 36 H 8.124357 5.740324 5.872071 4.948582 5.669576 37 H 8.617704 6.560481 6.818301 6.309478 7.041300 38 H 10.089340 8.347517 8.554446 8.272134 8.857646 39 H 8.600631 7.281838 6.932487 7.069985 7.209779 40 H 6.823203 5.136258 4.616789 4.606915 4.785983 41 H 3.998289 3.821012 2.723476 3.860209 3.814031 42 H 5.520426 6.128240 5.434207 6.172838 6.060030 43 H 5.011310 5.073068 4.697480 5.095203 5.350194 44 H 2.725009 1.091360 2.188057 2.814057 4.224286 45 H 3.301218 1.091477 2.176544 2.730502 4.173625 46 H 6.058080 4.217809 2.780719 2.167663 1.092422 47 H 6.834367 4.708494 3.511318 2.170873 1.092995 48 H 5.861869 4.237373 2.826374 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607884 5.696792 0.000000 20 C 3.594548 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240983 5.751541 10.288322 6.759535 27 C 4.869352 7.232398 6.549340 10.522922 7.366382 28 C 6.123721 8.524809 7.901938 11.858105 8.746120 29 C 6.573578 8.983550 8.547985 12.907240 9.543143 30 C 5.868354 8.212474 7.959488 12.726232 9.090405 31 C 4.526731 6.850623 6.606917 11.485190 7.761880 32 H 6.755070 7.925024 7.037829 8.875340 7.129699 33 H 5.723047 7.621163 7.213008 11.279480 8.074447 34 H 2.433736 4.182069 3.166856 7.099149 3.777694 35 H 2.118687 4.260687 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603682 2.938794 37 H 4.826265 2.738461 2.728260 4.581933 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777953 4.032561 2.684992 4.592127 2.151248 41 H 4.886714 7.129849 6.270824 9.758840 6.901164 42 H 7.638101 10.050520 9.624705 13.925186 10.613749 43 H 6.513479 8.772835 8.661209 13.620060 9.866840 44 H 3.380939 5.136988 5.004844 9.877469 6.125018 45 H 2.551103 3.918063 3.530347 8.123064 4.475485 46 H 2.764026 4.794094 4.184394 8.566103 5.079606 47 H 2.689794 4.480943 4.392632 9.427242 5.577713 48 H 3.434259 5.704081 5.399931 10.234582 6.522101 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028006 7.919014 6.708079 27 C 8.699064 9.606959 9.361171 8.138788 7.053647 28 C 10.081868 10.990140 10.720332 9.476313 8.415474 29 C 10.842400 11.850331 11.706963 10.517740 9.375590 30 C 10.324181 11.431935 11.451324 10.356731 9.125758 31 C 8.970230 10.101685 10.182169 9.139727 7.877110 32 H 7.909164 8.356778 8.081557 7.312776 6.805704 33 H 9.096047 10.058654 10.111661 9.203640 8.147072 34 H 5.108786 6.001953 5.846322 4.728036 3.535707 35 H 6.800742 8.070117 8.398167 7.541143 6.166373 36 H 2.928618 4.249018 5.271974 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251526 9.044772 8.667688 7.393289 6.409455 42 H 11.919854 12.916814 12.744681 11.534960 10.414689 43 H 11.054068 12.214035 12.316560 11.267975 10.004391 44 H 7.091747 8.249155 8.559212 7.780411 6.544209 45 H 5.418952 6.518997 6.815078 6.093759 4.902950 46 H 6.434938 7.421312 7.300139 6.144282 4.914797 47 H 6.773294 7.928659 8.083770 7.120465 5.809592 48 H 7.826727 8.928726 8.928250 7.816243 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629534 5.615722 6.440106 7.206120 7.217646 33 H 3.136288 3.644314 4.053011 4.054683 3.593217 34 H 3.193806 3.608976 4.993723 5.875513 5.632330 35 H 2.760739 4.038473 4.995554 5.051511 4.098463 36 H 7.294994 8.308516 9.595734 10.023722 9.207850 37 H 8.336888 9.143953 10.513539 11.160260 10.517634 38 H 10.053583 10.631709 12.017016 12.847752 12.383268 39 H 8.141682 8.176630 9.460161 10.594234 10.575123 40 H 5.886797 6.115956 7.455496 8.464835 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711445 6.133839 5.429306 46 H 3.321226 3.652118 4.734622 5.440577 5.223452 47 H 4.004871 4.723968 5.637176 5.958867 5.405157 48 H 2.663115 3.187381 3.925211 4.234869 3.848252 31 32 33 34 35 31 C 0.000000 32 H 6.479169 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431994 4.999038 4.948896 0.000000 35 H 2.827370 7.117695 4.776938 3.481403 0.000000 36 H 7.848140 8.728364 8.546220 5.224234 5.204022 37 H 9.140559 8.371163 9.278352 5.638607 6.814365 38 H 11.037104 9.115514 10.903060 7.026461 8.939472 39 H 9.435255 7.361227 9.473855 5.014772 8.079276 40 H 7.117539 6.436925 7.552898 2.747223 5.623718 41 H 3.368710 5.271324 4.201189 3.168957 4.519357 42 H 3.389585 7.988482 4.821702 6.929530 6.058657 43 H 2.135534 8.008313 4.105457 6.553393 4.570347 44 H 2.801736 5.152646 2.686774 3.638920 2.562759 45 H 4.102393 4.592405 3.791099 2.551823 3.022916 46 H 4.247156 7.396642 6.232339 2.647494 3.061983 47 H 4.426495 8.581570 6.823104 3.881606 2.514067 48 H 3.065144 7.872423 5.721178 3.743933 2.475460 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300533 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206866 8.807346 10.091258 7.329136 5.426684 42 H 11.086759 12.243458 13.919492 11.570092 9.483835 43 H 9.718842 11.164159 13.134050 11.538741 9.227550 44 H 6.028012 7.105906 9.058781 8.293868 6.098488 45 H 4.823555 5.523757 7.339804 6.663879 4.587500 46 H 5.805571 6.870577 8.446520 6.371689 4.036148 47 H 5.371641 6.958669 8.857628 7.540001 5.153659 48 H 6.700745 8.106609 9.918257 8.081836 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470999 5.978339 4.523611 0.000000 45 H 4.562910 7.192734 6.079800 1.772981 0.000000 46 H 3.491011 6.396247 6.058939 4.762468 4.400701 47 H 4.892262 6.873386 5.985403 4.909547 4.820884 48 H 3.550016 5.132244 4.546217 4.414331 4.734365 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9897043169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000006 -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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 -0.000000176 -0.000000280 2 9 0.000000053 0.000000600 0.000000265 3 9 0.000000246 0.000000972 0.000000291 4 8 0.000000080 0.000000226 0.000000005 5 7 -0.000000008 0.000000097 0.000000486 6 7 0.000000015 -0.000000140 0.000000476 7 7 0.000000157 0.000000072 0.000000879 8 7 -0.000000048 -0.000000312 -0.000000240 9 7 -0.000000357 -0.000001293 -0.000000612 10 6 0.000000148 0.000000035 0.000000791 11 6 0.000000208 0.000000100 0.000000702 12 6 -0.000000017 0.000000104 0.000000366 13 6 -0.000000010 0.000000255 0.000000103 14 6 -0.000000009 0.000000275 -0.000000072 15 6 0.000000056 0.000000380 -0.000000368 16 6 0.000000064 0.000000032 -0.000000169 17 6 -0.000000092 -0.000000370 -0.000000288 18 6 -0.000000189 -0.000000362 -0.000000429 19 6 -0.000000459 -0.000001102 -0.000000663 20 6 -0.000000211 -0.000000577 -0.000000398 21 6 -0.000000286 -0.000000926 -0.000000387 22 6 -0.000000313 -0.000001001 -0.000000460 23 6 -0.000000253 -0.000000962 -0.000000537 24 6 -0.000000208 -0.000000736 -0.000000450 25 6 -0.000000127 -0.000000452 -0.000000422 26 6 0.000000165 0.000000440 0.000000311 27 6 0.000000164 0.000000592 0.000000173 28 6 0.000000234 0.000000909 0.000000221 29 6 0.000000230 0.000000967 0.000000451 30 6 0.000000327 0.000000864 0.000000316 31 6 0.000000279 0.000000747 0.000000239 32 1 0.000000056 -0.000000217 0.000000772 33 1 0.000000183 0.000000345 0.000000780 34 1 0.000000055 0.000000016 -0.000000202 35 1 0.000000039 0.000000247 0.000000018 36 1 -0.000000176 -0.000000513 -0.000000432 37 1 -0.000000267 -0.000000899 -0.000000380 38 1 -0.000000361 -0.000001198 -0.000000508 39 1 -0.000000237 -0.000000652 -0.000000538 40 1 -0.000000139 -0.000000338 -0.000000421 41 1 0.000000198 0.000000474 0.000000133 42 1 0.000000341 0.000001178 0.000000466 43 1 0.000000318 0.000000974 0.000000474 44 1 0.000000148 0.000000173 0.000000458 45 1 -0.000000005 -0.000000203 0.000000257 46 1 0.000000025 0.000000334 -0.000000386 47 1 0.000000028 0.000000408 -0.000000497 48 1 0.000000113 0.000000611 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000051 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.27D-11 DEPred=-4.57D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.40606535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302188D-03 Skip linear search -- no minimum in search direction. 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 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 -0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 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-0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04421 -0.00000 0.00000 0.00000 0.00000 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56699 -0.00000 0.00000 -0.00001 -0.00001 2.56697 D16 0.52608 -0.00000 0.00000 -0.00001 -0.00001 0.52607 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52880 D18 -0.61695 -0.00000 0.00000 -0.00001 -0.00001 -0.61696 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65787 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 -0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91761 -0.00000 0.00000 -0.00001 -0.00001 0.91760 D31 3.03481 -0.00000 0.00000 -0.00001 -0.00001 3.03481 D32 -1.13499 0.00000 0.00000 -0.00001 -0.00001 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00001 -0.00001 3.04759 D34 -1.11838 -0.00000 0.00000 -0.00001 -0.00001 -1.11839 D35 0.99499 0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14695 -0.00000 0.00000 -0.00001 -0.00001 -1.14696 D37 0.97026 -0.00000 0.00000 -0.00001 -0.00001 0.97025 D38 3.08363 0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 -0.00000 0.00000 -0.00000 -0.00000 -1.07532 D48 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01421 D49 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D50 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 D51 -1.05777 0.00000 0.00000 0.00000 0.00000 -1.05777 D52 -2.11311 0.00000 0.00000 0.00000 0.00000 -2.11310 D53 1.04502 0.00000 0.00000 0.00000 0.00000 1.04502 D54 1.00569 -0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10116 -0.00000 0.00000 0.00000 0.00000 3.10117 D56 -1.09040 -0.00000 0.00000 0.00000 0.00000 -1.09039 D57 -1.13214 0.00000 0.00000 0.00001 0.00001 -1.13213 D58 0.96334 0.00000 0.00000 0.00001 0.00001 0.96334 D59 3.05497 0.00000 0.00000 0.00000 0.00000 3.05497 D60 3.08517 0.00000 0.00000 0.00001 0.00001 3.08518 D61 -1.10254 0.00000 0.00000 0.00001 0.00001 -1.10253 D62 0.98909 0.00000 0.00000 0.00001 0.00001 0.98909 D63 2.36196 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00001 -0.00001 -0.80657 D65 -1.77275 -0.00000 0.00000 -0.00001 -0.00001 -1.77276 D66 1.34191 0.00000 0.00000 -0.00001 -0.00001 1.34190 D67 0.30124 -0.00000 0.00000 -0.00001 -0.00001 0.30123 D68 -2.86729 -0.00000 0.00000 -0.00001 -0.00001 -2.86730 D69 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87529 0.00000 0.00000 0.00003 0.00003 2.87532 D74 -0.26789 0.00000 0.00000 0.00003 0.00003 -0.26787 D75 -0.28253 0.00000 0.00000 0.00003 0.00003 -0.28250 D76 2.85747 0.00000 0.00000 0.00003 0.00003 2.85750 D77 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D84 3.14089 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-0.00000 -0.00000 0.01420 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.752012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003626 10.810992 2.800686 3 9 0 2.378687 9.373284 -0.043537 4 8 0 1.081966 8.428588 4.470358 5 7 0 1.113426 11.198614 5.093701 6 7 0 2.112955 10.926788 5.956971 7 7 0 2.706330 12.604626 4.562064 8 7 0 -0.487938 7.381313 6.489932 9 7 0 3.762719 4.214043 11.975186 10 6 0 3.041600 11.794650 5.598157 11 6 0 1.484720 12.195787 4.270868 12 6 0 -0.111030 10.433431 5.112742 13 6 0 -0.055896 9.193766 4.179899 14 6 0 -1.351455 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892415 5.806011 17 6 0 -2.183346 7.278048 8.048582 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694994 11.263832 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114479 6.364928 10.059889 22 6 0 0.815818 5.791408 10.910031 23 6 0 2.015230 5.285474 10.389868 24 6 0 2.268818 5.362945 9.014388 25 6 0 1.328927 5.935802 8.172659 26 6 0 0.064170 9.648491 2.730734 27 6 0 1.180768 9.295840 1.972500 28 6 0 1.292590 9.728445 0.660365 29 6 0 0.325418 10.512472 0.051786 30 6 0 -0.793236 10.871530 0.796050 31 6 0 -0.902960 10.438553 2.106960 32 1 0 3.993762 11.848190 6.108813 33 1 0 0.841428 12.588997 3.495933 34 1 0 0.910507 7.991735 5.326742 35 1 0 -2.211842 8.971960 4.139197 36 1 0 -2.733397 7.070416 8.955204 37 1 0 -1.028037 6.773287 10.479553 38 1 0 0.624567 5.739820 11.976434 39 1 0 3.197527 4.971916 8.612784 40 1 0 1.520102 5.989996 7.106790 41 1 0 1.956576 8.684919 2.416848 42 1 0 0.447558 10.832054 -0.976956 43 1 0 -1.582525 11.482808 0.372536 44 1 0 -0.939802 11.085919 4.832632 45 1 0 -0.256297 10.108686 6.144614 46 1 0 -0.477087 6.499360 3.636591 47 1 0 -2.252747 6.509396 3.634595 48 1 0 -1.361432 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709635 5.418604 0.000000 4 O 4.637521 4.240817 4.790530 0.000000 5 N 5.437631 3.888981 5.596778 2.839470 0.000000 6 N 5.918187 5.188620 6.204038 3.084471 1.348401 7 N 7.623483 5.338844 5.635644 4.481770 2.190172 8 N 2.553851 5.260280 7.407543 2.764066 4.368708 9 N 9.343695 12.686288 13.152300 9.015058 10.156664 10 C 7.200607 5.852156 6.175045 4.054932 2.080287 11 C 6.592678 4.030837 5.232570 3.793916 1.345090 12 C 4.083424 3.011656 5.823213 2.419771 1.444008 13 C 4.031019 2.882933 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713126 3.807955 5.596432 2.953835 5.048275 16 C 1.735386 4.222688 7.158879 2.932895 4.257997 17 C 1.713459 6.328854 9.522843 4.978925 5.913617 18 C 2.540977 6.344316 8.776013 4.075628 5.330350 19 C 8.184338 11.569831 12.251688 7.980686 9.156939 20 C 3.980199 7.628680 9.475717 4.753256 6.040094 21 C 4.696307 8.719655 10.832603 6.077255 7.038131 22 C 6.070203 9.945198 11.629834 6.963831 7.947084 23 C 6.760150 10.211671 11.211522 6.766886 7.989234 24 C 6.292576 9.302961 9.906608 5.608475 7.124728 25 C 4.977727 7.983199 8.967951 4.470124 6.101115 26 C 5.258973 2.373200 3.623438 2.355921 3.014536 27 C 6.417998 3.622422 2.346361 2.645975 3.656088 28 C 7.587222 4.076509 1.342097 4.031133 4.674180 29 C 7.832239 3.615248 2.350053 4.943553 5.149044 30 C 6.917969 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065543 3.683143 3.682950 32 H 7.984185 6.927348 6.825323 4.780875 3.122297 33 H 6.780881 3.426223 5.023129 4.279763 2.135418 34 H 4.107567 4.777168 5.736211 0.976541 3.221732 35 H 2.841471 2.284076 6.223285 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042803 6.837490 37 H 4.420317 8.730397 11.362270 6.580468 7.292242 38 H 6.767612 10.808262 12.679065 7.986230 8.798263 39 H 7.118223 9.743063 9.745483 5.795160 7.449778 40 H 4.921008 7.362146 7.956820 3.617937 5.598894 41 H 6.556371 4.511177 2.589502 2.246675 3.767639 42 H 8.866000 4.503258 2.593942 5.987683 6.118056 43 H 7.358198 2.554325 4.507151 5.763672 5.444107 44 H 4.150888 2.310002 6.141866 3.358601 2.072824 45 H 3.490242 3.837739 6.765882 2.723382 2.041691 46 H 4.206336 4.649648 5.473411 2.616818 5.170676 47 H 3.463866 4.388758 6.571201 3.937272 5.953895 48 H 4.608620 3.471173 4.877810 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418958 0.000000 9 N 9.165237 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721053 9.932377 0.000000 11 C 2.201813 1.320710 5.656394 11.324930 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468087 13 C 3.296249 4.405667 2.967810 10.007295 4.286086 14 C 4.603638 5.889726 2.476341 10.045964 5.720847 15 C 5.732349 6.921330 3.169734 10.357149 6.773209 16 C 4.700308 6.420541 1.303961 8.888598 5.971332 17 C 6.012183 8.027277 2.305312 7.756420 7.328324 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230965 10.370658 6.482977 1.162281 9.083438 20 C 5.612496 7.850210 2.461056 5.390268 6.832287 21 C 6.527324 8.781622 3.730563 4.829838 7.703880 22 C 7.251724 9.502140 4.874921 3.508114 8.319196 23 C 7.175273 9.381412 5.086048 2.591316 8.147594 24 C 6.350467 8.512141 4.248104 3.509707 7.323568 25 C 5.516694 7.707584 2.867415 4.831874 6.624757 26 C 4.029909 4.367323 4.424533 11.343385 4.657596 27 C 4.405108 4.470039 5.182392 11.512813 4.780391 28 C 5.492090 5.049191 6.531704 12.827132 5.631166 29 C 6.183701 5.512572 7.205237 13.915916 6.307445 30 C 5.923184 5.425260 6.685441 13.785933 6.214367 31 C 4.914947 4.873026 5.359981 12.565626 5.439394 32 H 2.099875 2.149909 6.339075 9.630572 1.081780 33 H 3.230546 2.148194 6.152335 12.270759 3.145011 34 H 3.233822 5.008840 1.918665 8.161365 4.367767 35 H 5.082276 6.128907 3.320838 10.942389 6.139609 36 H 6.880998 8.917275 3.349076 7.712243 8.181610 37 H 6.897184 9.108606 4.071668 5.633649 8.099633 38 H 8.084174 10.316597 5.833855 3.489413 9.120604 39 H 6.609852 8.654934 4.888184 3.492786 7.460696 40 H 5.103477 7.185826 2.519623 5.646646 6.187482 41 H 4.193197 4.530804 4.925957 10.705732 4.579130 42 H 7.131750 6.238974 8.278718 14.917987 7.133565 43 H 6.719497 6.099581 7.446000 14.697893 6.984761 44 H 3.257113 3.959035 4.083496 10.970528 4.115810 45 H 2.513534 4.184655 2.758889 9.213842 3.743957 46 H 5.629796 6.947296 2.986556 9.629683 6.653496 47 H 6.630696 7.912299 3.468103 10.536599 7.734313 48 H 6.079516 6.931706 4.176627 11.319181 6.977936 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375485 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880318 3.914573 2.559386 1.532895 0.000000 16 C 5.443048 2.965420 2.519398 1.503142 2.479292 17 C 7.204859 4.782268 4.812767 3.912265 4.670026 18 C 6.663250 4.379513 4.266001 3.667915 4.343604 19 C 10.363280 8.961944 8.923799 8.915195 9.256443 20 C 7.376892 5.359677 5.278813 4.930375 5.474306 21 C 8.370730 6.405232 6.525338 6.142854 6.763746 22 C 9.248891 7.484383 7.591482 7.340466 7.878835 23 C 9.245324 7.672711 7.624173 7.538421 7.927537 24 C 8.354850 6.826151 6.591795 6.594007 6.867156 25 C 7.378052 5.627187 5.336121 5.232288 5.557648 26 C 3.298286 2.514117 1.523572 2.534598 2.995491 27 C 3.712759 3.581058 2.532266 3.619930 3.662259 28 C 4.377262 4.721315 3.806759 4.767249 4.655939 29 C 4.688090 5.080355 4.350369 5.121804 5.095515 30 C 4.360860 4.392171 3.848246 4.420256 4.636861 31 C 3.670339 3.108360 2.562048 3.123348 3.615403 32 H 3.129562 4.454551 5.212140 6.624356 7.623707 33 H 1.081186 2.857922 3.577792 4.862020 5.900526 34 H 4.372487 2.655412 1.921994 2.478138 3.071393 35 H 4.906625 2.738083 2.167709 1.093643 2.154328 36 H 8.124343 5.740313 5.872066 4.948582 5.669581 37 H 8.617728 6.560504 6.818315 6.309484 7.041297 38 H 10.089357 8.347536 8.554456 8.272137 8.857640 39 H 8.600597 7.281826 6.932478 7.069981 7.209777 40 H 6.823163 5.136237 4.616774 4.606909 4.785984 41 H 3.998279 3.821012 2.723475 3.860207 3.814029 42 H 5.520428 6.128241 5.434207 6.172839 6.060031 43 H 5.011319 5.073070 4.697481 5.095206 5.350197 44 H 2.725013 1.091360 2.188057 2.814062 4.224290 45 H 3.301220 1.091477 2.176543 2.730500 4.173623 46 H 6.058076 4.217812 2.780722 2.167664 1.092422 47 H 6.834365 4.708494 3.511318 2.170873 1.092995 48 H 5.861865 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751540 10.288322 6.759535 27 C 4.869350 7.232394 6.549336 10.522917 7.366379 28 C 6.123720 8.524806 7.901935 11.858099 8.746117 29 C 6.573578 8.983549 8.547984 12.907237 9.543142 30 C 5.868356 8.212475 7.959489 12.726232 9.090407 31 C 4.526733 6.850623 6.606919 11.485192 7.761882 32 H 6.755060 7.924996 7.037810 8.875321 7.129680 33 H 5.723047 7.621158 7.213006 11.279475 8.074445 34 H 2.433736 4.182068 3.166857 7.099150 3.777696 35 H 2.118686 4.260685 4.329977 9.798064 5.699548 36 H 3.490047 1.080570 2.214763 6.603685 2.938795 37 H 4.826270 2.738457 2.728261 4.581932 2.162283 38 H 6.863650 5.067401 4.646854 2.672974 3.406881 39 H 6.182703 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129843 6.270818 9.758834 6.901159 42 H 7.638101 10.050519 9.624704 13.925182 10.613748 43 H 6.513483 8.772837 8.661212 13.620061 9.866843 44 H 3.380943 5.136985 5.004849 9.877477 6.125025 45 H 2.551098 3.918051 3.530346 8.123073 4.475489 46 H 2.764024 4.794094 4.184390 8.566095 5.079600 47 H 2.689797 4.480951 4.392635 9.427241 5.577714 48 H 3.434259 5.704084 5.399930 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033070 9.074303 9.028006 7.919008 6.708071 27 C 8.699068 9.606961 9.361167 8.138778 7.053636 28 C 10.081871 10.990142 10.720327 9.476302 8.415463 29 C 10.842406 11.850335 11.706960 10.517731 9.375581 30 C 10.324190 11.431943 11.451325 10.356726 9.125752 31 C 8.970239 10.101693 10.182171 9.139722 7.877105 32 H 7.909160 8.356772 8.081538 7.312742 6.805669 33 H 9.096061 10.058665 10.111657 9.203620 8.147050 34 H 5.108795 6.001960 5.846324 4.728031 3.535701 35 H 6.800746 8.070120 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251527 9.044771 8.667682 7.393276 6.409442 42 H 11.919859 12.916818 12.744678 11.534950 10.414679 43 H 11.054079 12.214044 12.316563 11.267971 10.004386 44 H 7.091765 8.249172 8.559220 7.780409 6.544205 45 H 5.418968 6.519012 6.815085 6.093756 4.902944 46 H 6.434930 7.421303 7.300131 6.144277 4.914794 47 H 6.773290 7.928654 8.083769 7.120468 5.809597 48 H 7.826724 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629546 5.615738 6.440127 7.206141 7.217663 33 H 3.136277 3.644295 4.052993 4.054673 3.593214 34 H 3.193804 3.608971 4.993718 5.875509 5.632329 35 H 2.760742 4.038475 4.995556 5.051515 4.098468 36 H 7.294990 8.308511 9.595730 10.023720 9.207849 37 H 8.336901 9.143963 10.513549 11.160272 10.517650 38 H 10.053593 10.631714 12.017021 12.847760 12.383279 39 H 8.141671 8.176614 9.460144 10.594219 10.575111 40 H 5.886782 6.115938 7.455478 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321230 3.652121 4.734624 5.440581 5.223456 47 H 4.004871 4.723966 5.637174 5.958866 5.405158 48 H 2.663114 3.187378 3.925208 4.234869 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479181 0.000000 33 H 3.097829 4.160907 0.000000 34 H 4.431994 4.999034 4.948884 0.000000 35 H 2.827375 7.117697 4.776946 3.481404 0.000000 36 H 7.848139 8.728330 8.546213 5.224232 5.204019 37 H 9.140576 8.371170 9.278381 5.638620 6.814372 38 H 11.037116 9.115516 10.903080 7.026471 8.939476 39 H 9.435246 7.361183 9.473822 5.014762 8.079271 40 H 7.117527 6.436877 7.552861 2.747205 5.623711 41 H 3.368710 5.271339 4.201167 3.168950 4.519357 42 H 3.389584 7.988505 4.821692 6.929526 6.058661 43 H 2.135534 8.008330 4.105461 6.553393 4.570353 44 H 2.801736 5.152645 2.686781 3.638924 2.562764 45 H 4.102393 4.592402 3.791102 2.551829 3.022912 46 H 4.247161 7.396645 6.232332 2.647492 3.061983 47 H 4.426496 8.581570 6.823101 3.881606 2.514064 48 H 3.065147 7.872427 5.721171 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807353 10.091260 7.329118 5.426664 42 H 11.086757 12.243470 13.919500 11.570076 9.483819 43 H 9.718842 11.164176 13.134063 11.538731 9.227538 44 H 6.028006 7.105934 9.058804 8.293859 6.098472 45 H 4.823539 5.523782 7.339825 6.663871 4.587481 46 H 5.805573 6.870568 8.446510 6.371686 4.036149 47 H 5.371652 6.958663 8.857621 7.540007 5.153669 48 H 6.700750 8.106608 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978338 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491011 6.396250 6.058944 4.762473 4.400700 47 H 4.892260 6.873385 5.985404 4.909550 4.820881 48 H 3.550011 5.132244 4.546220 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899537730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000022 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2207 1156. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000000152 -0.000000213 2 9 0.000000310 0.000000496 0.000000338 3 9 0.000000280 0.000000969 0.000000216 4 8 0.000000048 0.000000159 0.000000006 5 7 0.000000131 0.000000014 0.000000567 6 7 0.000000068 -0.000000142 0.000000685 7 7 0.000000045 0.000000114 0.000000872 8 7 -0.000000047 -0.000000136 -0.000000248 9 7 -0.000000390 -0.000001306 -0.000000627 10 6 0.000000018 -0.000000163 0.000000591 11 6 0.000000189 0.000000279 0.000000703 12 6 0.000000061 0.000000062 0.000000260 13 6 0.000000172 0.000000228 0.000000058 14 6 0.000000135 0.000000120 -0.000000125 15 6 0.000000034 0.000000446 -0.000000323 16 6 -0.000000167 0.000000034 -0.000000229 17 6 -0.000000174 -0.000000412 -0.000000398 18 6 -0.000000127 -0.000000449 -0.000000194 19 6 -0.000000446 -0.000001051 -0.000000686 20 6 -0.000000165 -0.000000583 -0.000000413 21 6 -0.000000253 -0.000000829 -0.000000453 22 6 -0.000000203 -0.000001056 -0.000000528 23 6 -0.000000283 -0.000000976 -0.000000471 24 6 -0.000000286 -0.000000694 -0.000000428 25 6 -0.000000194 -0.000000536 -0.000000403 26 6 0.000000124 0.000000565 0.000000061 27 6 0.000000200 0.000000624 0.000000168 28 6 0.000000256 0.000000819 0.000000313 29 6 0.000000359 0.000001018 0.000000290 30 6 0.000000218 0.000000906 0.000000454 31 6 0.000000048 0.000000620 0.000000362 32 1 0.000000040 -0.000000215 0.000000780 33 1 0.000000192 0.000000352 0.000000791 34 1 -0.000000084 -0.000000015 0.000000061 35 1 0.000000094 0.000000373 -0.000000059 36 1 -0.000000205 -0.000000600 -0.000000390 37 1 -0.000000270 -0.000000884 -0.000000383 38 1 -0.000000356 -0.000001194 -0.000000512 39 1 -0.000000252 -0.000000658 -0.000000521 40 1 -0.000000139 -0.000000355 -0.000000420 41 1 0.000000081 0.000000569 0.000000079 42 1 0.000000352 0.000001196 0.000000399 43 1 0.000000286 0.000000999 0.000000446 44 1 0.000000054 0.000000154 0.000000418 45 1 0.000000033 -0.000000084 0.000000282 46 1 0.000000039 0.000000369 -0.000000412 47 1 0.000000034 0.000000399 -0.000000491 48 1 0.000000120 0.000000605 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000045 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= -1.23D-11 DEPred=-8.75D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.68036486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 -0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 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3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.310414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974924 6.691582 2 9 0 -2.003624 10.810990 2.800693 3 9 0 2.378686 9.373295 -0.043540 4 8 0 1.081969 8.428583 4.470357 5 7 0 1.113425 11.198612 5.093702 6 7 0 2.112960 10.926782 5.956965 7 7 0 2.706323 12.604631 4.562065 8 7 0 -0.487937 7.381310 6.489931 9 7 0 3.762716 4.214049 11.975192 10 6 0 3.041601 11.794648 5.598151 11 6 0 1.484712 12.195792 4.270875 12 6 0 -0.111028 10.433425 5.112744 13 6 0 -0.055892 9.193763 4.179899 14 6 0 -1.351452 8.339801 4.376189 15 6 0 -1.360905 7.115039 3.454433 16 6 0 -1.473503 7.892410 5.806008 17 6 0 -2.183348 7.278040 8.048577 18 6 0 -0.863626 7.033490 7.768708 19 6 0 2.979416 4.694999 11.263837 20 6 0 0.123862 6.440386 8.680172 21 6 0 -0.114472 6.364948 10.059891 22 6 0 0.815824 5.791429 10.910035 23 6 0 2.015228 5.285477 10.389871 24 6 0 2.268809 5.362927 9.014389 25 6 0 1.328918 5.935783 8.172658 26 6 0 0.064172 9.648492 2.730734 27 6 0 1.180769 9.295844 1.972497 28 6 0 1.292590 9.728452 0.660364 29 6 0 0.325417 10.512481 0.051788 30 6 0 -0.793237 10.871535 0.796054 31 6 0 -0.902960 10.438554 2.106964 32 1 0 3.993767 11.848186 6.108800 33 1 0 0.841415 12.589007 3.495946 34 1 0 0.910509 7.991732 5.326742 35 1 0 -2.211838 8.971958 4.139193 36 1 0 -2.733400 7.070403 8.955198 37 1 0 -1.028024 6.773322 10.479554 38 1 0 0.624580 5.739859 11.976440 39 1 0 3.197511 4.971883 8.612785 40 1 0 1.520087 5.989960 7.106787 41 1 0 1.956578 8.684922 2.416844 42 1 0 0.447556 10.832066 -0.976952 43 1 0 -1.582527 11.482815 0.372544 44 1 0 -0.939802 11.085913 4.832636 45 1 0 -0.256294 10.108679 6.144615 46 1 0 -0.477082 6.499358 3.636587 47 1 0 -2.252742 6.509392 3.634590 48 1 0 -1.361427 7.422664 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637522 4.240816 4.790535 0.000000 5 N 5.437633 3.888977 5.596779 2.839473 0.000000 6 N 5.918194 5.188616 6.204031 3.084468 1.348401 7 N 7.623485 5.338838 5.635644 4.481776 2.190172 8 N 2.553851 5.260275 7.407548 2.764067 4.368708 9 N 9.343694 12.686282 13.152311 9.015057 10.156661 10 C 7.200613 5.852150 6.175037 4.054932 2.080286 11 C 6.592678 4.030832 5.232576 3.793924 1.345090 12 C 4.083425 3.011653 5.823214 2.419772 1.444008 13 C 4.031020 2.882931 4.878201 1.401640 2.494345 14 C 2.844878 3.002382 5.875036 2.436860 3.842297 15 C 3.713125 3.807954 5.596434 2.953834 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257998 17 C 1.713459 6.328849 9.522847 4.978926 5.913618 18 C 2.540977 6.344311 8.776018 4.075628 5.330350 19 C 8.184336 11.569825 12.251698 7.980685 9.156935 20 C 3.980199 7.628674 9.475724 4.753256 6.040093 21 C 4.696307 8.719641 10.832604 6.077249 7.038115 22 C 6.070202 9.945185 11.629837 6.963826 7.947069 23 C 6.760149 10.211665 11.211531 6.766886 7.989231 24 C 6.292575 9.302961 9.906624 5.608481 7.124739 25 C 4.977725 7.983201 8.967966 4.470131 6.101129 26 C 5.258973 2.373200 3.623438 2.355923 3.014535 27 C 6.418000 3.622421 2.346361 2.645979 3.656088 28 C 7.587223 4.076508 1.342097 4.031137 4.674180 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917966 2.342494 3.607040 4.794258 4.712973 31 C 5.597732 1.353304 4.065544 3.683144 3.682948 32 H 7.984192 6.927341 6.825311 4.780874 3.122297 33 H 6.780877 3.426218 5.023144 4.279774 2.135418 34 H 4.107568 4.777166 5.736217 0.976541 3.221733 35 H 2.841473 2.284070 6.223283 3.354711 4.114177 36 H 2.448495 7.238957 10.602548 6.042805 6.837493 37 H 4.420317 8.730376 11.362264 6.580457 7.292214 38 H 6.767612 10.808245 12.679064 7.986221 8.798240 39 H 7.118222 9.743069 9.745505 5.795171 7.449799 40 H 4.921006 7.362155 7.956841 3.617955 5.598923 41 H 6.556374 4.511176 2.589502 2.246679 3.767640 42 H 8.865999 4.503258 2.593942 5.987686 6.118054 43 H 7.358194 2.554325 4.507151 5.763674 5.444104 44 H 4.150886 2.309998 6.141866 3.358601 2.072824 45 H 3.490246 3.837737 6.765883 2.723382 2.041691 46 H 4.206336 4.649647 5.473414 2.616815 5.170676 47 H 3.463865 4.388757 6.571203 3.937270 5.953895 48 H 4.608620 3.471174 4.877810 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418960 0.000000 9 N 9.165235 11.245990 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932379 0.000000 11 C 2.201814 1.320710 5.656394 11.324930 2.084822 12 C 2.429452 3.599285 3.369586 10.038911 3.468086 13 C 3.296247 4.405668 2.967810 10.007293 4.286083 14 C 4.603637 5.889725 2.476341 10.045964 5.720846 15 C 5.732346 6.921331 3.169735 10.357151 6.773207 16 C 4.700311 6.420543 1.303961 8.888597 5.971334 17 C 6.012190 8.027280 2.305312 7.756419 7.328331 18 C 5.224960 7.352871 1.377459 6.859067 6.529223 19 C 8.230963 10.370661 6.482977 1.162281 9.083440 20 C 5.612497 7.850212 2.461056 5.390268 6.832290 21 C 6.527311 8.781607 3.730561 4.829838 7.703867 22 C 7.251711 9.502127 4.874919 3.508114 8.319185 23 C 7.175272 9.381415 5.086048 2.591316 8.147597 24 C 6.350481 8.512161 4.248106 3.509706 7.323587 25 C 5.516710 7.707604 2.867417 4.831874 6.624777 26 C 4.029904 4.367321 4.424534 11.343386 4.657591 27 C 4.405102 4.470039 5.182395 11.512818 4.780385 28 C 5.492083 5.049190 6.531707 12.827139 5.631158 29 C 6.183694 5.512568 7.205238 13.915920 6.307436 30 C 5.923178 5.425254 6.685440 13.785933 6.214358 31 C 4.914942 4.873021 5.359980 12.565625 5.439388 32 H 2.099874 2.149909 6.339078 9.630576 1.081780 33 H 3.230547 2.148194 6.152335 12.270759 3.145010 34 H 3.233820 5.008844 1.918665 8.161364 4.367767 35 H 5.082275 6.128903 3.320837 10.942389 6.139606 36 H 6.881007 8.917280 3.349076 7.712240 8.181619 37 H 6.897160 9.108578 4.071663 5.633649 8.099609 38 H 8.084153 10.316574 5.833853 3.489413 9.120583 39 H 6.609875 8.654966 4.888188 3.492786 7.460727 40 H 5.103509 7.185864 2.519628 5.646646 6.187519 41 H 4.193191 4.530806 4.925962 10.705740 4.579125 42 H 7.131743 6.238969 8.278720 14.917992 7.133556 43 H 6.719491 6.099573 7.445998 14.697892 6.984753 44 H 3.257115 3.959033 4.083490 10.970520 4.115810 45 H 2.513537 4.184655 2.758884 9.213834 3.743959 46 H 5.629792 6.947297 2.986558 9.629687 6.653493 47 H 6.630695 7.912299 3.468105 10.536602 7.734311 48 H 6.079512 6.931705 4.176628 11.319184 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880320 3.914572 2.559385 1.532895 0.000000 16 C 5.443048 2.965419 2.519399 1.503142 2.479292 17 C 7.204859 4.782268 4.812768 3.912265 4.670026 18 C 6.663250 4.379511 4.266001 3.667915 4.343605 19 C 10.363279 8.961938 8.923797 8.915194 9.256445 20 C 7.376891 5.359672 5.278812 4.930375 5.474308 21 C 8.370714 6.405216 6.525330 6.142852 6.763750 22 C 9.248877 7.484368 7.591475 7.340464 7.878839 23 C 9.245324 7.672706 7.624172 7.538421 7.927539 24 C 8.354865 6.826156 6.591800 6.594009 6.867156 25 C 7.378069 5.627194 5.336128 5.232290 5.557647 26 C 3.298288 2.514117 1.523572 2.534598 2.995491 27 C 3.712764 3.581058 2.532266 3.619931 3.662260 28 C 4.377266 4.721315 3.806760 4.767249 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095516 30 C 4.360858 4.392170 3.848246 4.420255 4.636862 31 C 3.670337 3.108359 2.562047 3.123347 3.615403 32 H 3.129562 4.454551 5.212136 6.624354 7.623704 33 H 1.081186 2.857921 3.577797 4.862020 5.900530 34 H 4.372492 2.655410 1.921993 2.478138 3.071393 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124344 5.740314 5.872068 4.948582 5.669581 37 H 8.617698 6.560480 6.818301 6.309479 7.041301 38 H 10.089333 8.347515 8.554446 8.272134 8.857645 39 H 8.600624 7.281838 6.932488 7.069984 7.209777 40 H 6.823196 5.136257 4.616789 4.606914 4.785981 41 H 3.998286 3.821012 2.723476 3.860208 3.814030 42 H 5.520428 6.128240 5.434208 6.172839 6.060033 43 H 5.011315 5.073068 4.697480 5.095205 5.350198 44 H 2.725010 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217810 2.780721 2.167663 1.092422 47 H 6.834367 4.708494 3.511318 2.170873 1.092995 48 H 5.861867 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203845 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288323 6.759536 27 C 4.869352 7.232397 6.549340 10.522922 7.366383 28 C 6.123722 8.524808 7.901939 11.858106 8.746120 29 C 6.573578 8.983549 8.547985 12.907240 9.543144 30 C 5.868354 8.212473 7.959488 12.726232 9.090406 31 C 4.526731 6.850621 6.606917 11.485190 7.761880 32 H 6.755064 7.925006 7.037817 8.875325 7.129686 33 H 5.723045 7.621155 7.213004 11.279474 8.074443 34 H 2.433736 4.182069 3.166857 7.099150 3.777696 35 H 2.118687 4.260686 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182706 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032562 2.684992 4.592127 2.151248 41 H 4.886713 7.129848 6.270824 9.758841 6.901165 42 H 7.638101 10.050519 9.624705 13.925187 10.613750 43 H 6.513480 8.772833 8.661210 13.620060 9.866841 44 H 3.380939 5.136982 5.004843 9.877469 6.125018 45 H 2.551098 3.918051 3.530343 8.123065 4.475483 46 H 2.764025 4.794095 4.184392 8.566098 5.079603 47 H 2.689797 4.480951 4.392636 9.427243 5.577716 48 H 3.434259 5.704085 5.399931 10.234579 6.522100 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074297 9.028006 7.919015 6.708079 27 C 8.699065 9.606960 9.361172 8.138790 7.053648 28 C 10.081869 10.990141 10.720333 9.476314 8.415475 29 C 10.842401 11.850331 11.706963 10.517742 9.375591 30 C 10.324181 11.431936 11.451325 10.356732 9.125759 31 C 8.970230 10.101685 10.182169 9.139727 7.877111 32 H 7.909150 8.356762 8.081543 7.312763 6.805692 33 H 9.096043 10.058649 10.111656 9.203634 8.147066 34 H 5.108788 6.001955 5.846323 4.728037 3.535708 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251527 9.044773 8.667689 7.393290 6.409456 42 H 11.919855 12.916815 12.744682 11.534962 10.414690 43 H 11.054069 12.214036 12.316561 11.267976 10.004392 44 H 7.091747 8.249155 8.559213 7.780412 6.544210 45 H 5.418950 6.518996 6.815078 6.093759 4.902950 46 H 6.434935 7.421308 7.300135 6.144278 4.914794 47 H 6.773297 7.928661 8.083771 7.120466 5.809594 48 H 7.826727 8.928724 8.928247 7.816240 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615729 6.440115 7.206129 7.217653 33 H 3.136285 3.644308 4.053006 4.054681 3.593217 34 H 3.193806 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038472 4.995553 5.051511 4.098464 36 H 7.294991 8.308514 9.595732 10.023720 9.207848 37 H 8.336888 9.143954 10.513540 11.160261 10.517635 38 H 10.053584 10.631709 12.017016 12.847752 12.383268 39 H 8.141683 8.176632 9.460162 10.594235 10.575124 40 H 5.886797 6.115957 7.455498 8.464836 8.307021 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978565 4.044926 45 H 3.459633 4.486916 5.711447 6.133840 5.429306 46 H 3.321230 3.652122 4.734626 5.440583 5.223458 47 H 4.004871 4.723967 5.637175 5.958867 5.405158 48 H 2.663114 3.187378 3.925209 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948891 0.000000 35 H 2.827371 7.117695 4.776941 3.481403 0.000000 36 H 7.848137 8.728342 8.546210 5.224233 5.204021 37 H 9.140560 8.371148 9.278349 5.638609 6.814366 38 H 11.037104 9.115497 10.903055 7.026462 8.939472 39 H 9.435256 7.361217 9.473848 5.014773 8.079275 40 H 7.117540 6.436916 7.552893 2.747224 5.623717 41 H 3.368710 5.271330 4.201182 3.168956 4.519356 42 H 3.389585 7.988492 4.821700 6.929530 6.058657 43 H 2.135534 8.008320 4.105459 6.553393 4.570348 44 H 2.801735 5.152646 2.686776 3.638921 2.562761 45 H 4.102393 4.592405 3.791100 2.551825 3.022914 46 H 4.247161 7.396641 6.232338 2.647492 3.061983 47 H 4.426496 8.581568 6.823104 3.881606 2.514066 48 H 3.065147 7.872421 5.721177 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306562 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206865 8.807347 10.091258 7.329138 5.426685 42 H 11.086758 12.243459 13.919493 11.570093 9.483837 43 H 9.718839 11.164159 13.134050 11.538742 9.227551 44 H 6.028004 7.105907 9.058781 8.293868 6.098488 45 H 4.823541 5.523755 7.339803 6.663881 4.587499 46 H 5.805574 6.870575 8.446517 6.371685 4.036145 47 H 5.371651 6.958673 8.857631 7.540001 5.153659 48 H 6.700750 8.106610 9.918256 8.081832 5.696873 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470998 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491013 6.396253 6.058946 4.762471 4.400699 47 H 4.892261 6.873387 5.985404 4.909548 4.820882 48 H 3.550011 5.132246 4.546222 4.414333 4.734363 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899378021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1351 735. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000000127 -0.000000323 2 9 0.000000066 0.000000596 0.000000309 3 9 0.000000255 0.000000957 0.000000274 4 8 0.000000068 0.000000239 -0.000000030 5 7 0.000000139 0.000000072 0.000000505 6 7 -0.000000066 -0.000000120 0.000000339 7 7 0.000000262 0.000000117 0.000000863 8 7 -0.000000066 -0.000000198 -0.000000228 9 7 -0.000000400 -0.000001277 -0.000000650 10 6 0.000000153 0.000000010 0.000000853 11 6 0.000000077 0.000000070 0.000000762 12 6 -0.000000028 0.000000154 0.000000389 13 6 -0.000000029 0.000000220 0.000000112 14 6 -0.000000036 0.000000317 -0.000000141 15 6 0.000000087 0.000000379 -0.000000336 16 6 0.000000013 -0.000000043 -0.000000155 17 6 -0.000000131 -0.000000431 -0.000000255 18 6 -0.000000137 -0.000000327 -0.000000520 19 6 -0.000000306 -0.000001180 -0.000000520 20 6 -0.000000202 -0.000000611 -0.000000381 21 6 -0.000000264 -0.000000842 -0.000000336 22 6 -0.000000415 -0.000000989 -0.000000449 23 6 -0.000000280 -0.000000951 -0.000000576 24 6 -0.000000173 -0.000000715 -0.000000512 25 6 -0.000000182 -0.000000513 -0.000000474 26 6 0.000000142 0.000000459 0.000000358 27 6 0.000000149 0.000000638 0.000000193 28 6 0.000000239 0.000000907 0.000000227 29 6 0.000000226 0.000000982 0.000000442 30 6 0.000000325 0.000000879 0.000000297 31 6 0.000000328 0.000000648 0.000000257 32 1 0.000000068 -0.000000203 0.000000778 33 1 0.000000185 0.000000332 0.000000758 34 1 0.000000039 -0.000000007 -0.000000130 35 1 0.000000032 0.000000241 0.000000005 36 1 -0.000000195 -0.000000544 -0.000000432 37 1 -0.000000267 -0.000000912 -0.000000389 38 1 -0.000000368 -0.000001219 -0.000000497 39 1 -0.000000215 -0.000000646 -0.000000546 40 1 -0.000000131 -0.000000315 -0.000000412 41 1 0.000000202 0.000000472 0.000000123 42 1 0.000000335 0.000001175 0.000000465 43 1 0.000000317 0.000000972 0.000000472 44 1 0.000000107 0.000000141 0.000000450 45 1 0.000000025 -0.000000163 0.000000222 46 1 0.000000018 0.000000333 -0.000000414 47 1 0.000000027 0.000000407 -0.000000481 48 1 0.000000107 0.000000614 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000045 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.64D-11 DEPred=-5.31D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.77677448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 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 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.447702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974932 6.691587 2 9 0 -2.003626 10.810993 2.800687 3 9 0 2.378685 9.373282 -0.043538 4 8 0 1.081966 8.428588 4.470358 5 7 0 1.113426 11.198614 5.093700 6 7 0 2.112955 10.926790 5.956972 7 7 0 2.706332 12.604625 4.562062 8 7 0 -0.487937 7.381314 6.489933 9 7 0 3.762719 4.214042 11.975186 10 6 0 3.041600 11.794651 5.598158 11 6 0 1.484722 12.195786 4.270866 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892415 5.806011 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979418 4.694994 11.263833 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114480 6.364925 10.059889 22 6 0 0.815816 5.791405 10.910031 23 6 0 2.015230 5.285474 10.389868 24 6 0 2.268820 5.362948 9.014389 25 6 0 1.328928 5.935805 8.172660 26 6 0 0.064170 9.648492 2.730734 27 6 0 1.180767 9.295840 1.972499 28 6 0 1.292589 9.728444 0.660365 29 6 0 0.325417 10.512472 0.051785 30 6 0 -0.793236 10.871530 0.796050 31 6 0 -0.902961 10.438553 2.106961 32 1 0 3.993762 11.848192 6.108815 33 1 0 0.841432 12.588994 3.495929 34 1 0 0.910507 7.991736 5.326742 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070414 8.955203 37 1 0 -1.028040 6.773281 10.479552 38 1 0 0.624564 5.739815 11.976434 39 1 0 3.197530 4.971920 8.612785 40 1 0 1.520105 5.990000 7.106791 41 1 0 1.956575 8.684918 2.416847 42 1 0 0.447557 10.832053 -0.976956 43 1 0 -1.582525 11.482809 0.372537 44 1 0 -0.939802 11.085920 4.832632 45 1 0 -0.256295 10.108686 6.144614 46 1 0 -0.477088 6.499359 3.636592 47 1 0 -2.252748 6.509397 3.634596 48 1 0 -1.361432 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240817 4.790530 0.000000 5 N 5.437632 3.888981 5.596779 2.839470 0.000000 6 N 5.918187 5.188620 6.204041 3.084472 1.348401 7 N 7.623485 5.338844 5.635644 4.481769 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368708 9 N 9.343695 12.686289 13.152302 9.015059 10.156665 10 C 7.200608 5.852156 6.175049 4.054933 2.080287 11 C 6.592680 4.030837 5.232569 3.793914 1.345090 12 C 4.083425 3.011655 5.823214 2.419771 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713124 3.807955 5.596432 2.953835 5.048275 16 C 1.735386 4.222688 7.158879 2.932895 4.257997 17 C 1.713459 6.328854 9.522843 4.978925 5.913618 18 C 2.540977 6.344316 8.776013 4.075628 5.330351 19 C 8.184338 11.569832 12.251690 7.980686 9.156939 20 C 3.980199 7.628680 9.475718 4.753257 6.040095 21 C 4.696307 8.719656 10.832605 6.077257 7.038134 22 C 6.070203 9.945198 11.629836 6.963833 7.947087 23 C 6.760150 10.211671 11.211523 6.766887 7.989235 24 C 6.292576 9.302960 9.906609 5.608475 7.124727 25 C 4.977727 7.983199 8.967951 4.470123 6.101114 26 C 5.258973 2.373200 3.623438 2.355921 3.014536 27 C 6.417998 3.622422 2.346361 2.645975 3.656088 28 C 7.587222 4.076509 1.342097 4.031133 4.674180 29 C 7.832239 3.615248 2.350053 4.943553 5.149044 30 C 6.917969 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065543 3.683143 3.682950 32 H 7.984185 6.927348 6.825328 4.780877 3.122297 33 H 6.780883 3.426223 5.023124 4.279760 2.135418 34 H 4.107567 4.777168 5.736212 0.976541 3.221732 35 H 2.841471 2.284076 6.223285 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837492 37 H 4.420317 8.730398 11.362271 6.580470 7.292246 38 H 6.767612 10.808263 12.679067 7.986232 8.798266 39 H 7.118223 9.743063 9.745483 5.795159 7.449776 40 H 4.921008 7.362145 7.956819 3.617936 5.598891 41 H 6.556371 4.511176 2.589502 2.246675 3.767639 42 H 8.866000 4.503258 2.593942 5.987683 6.118057 43 H 7.358197 2.554325 4.507151 5.763672 5.444107 44 H 4.150889 2.310002 6.141867 3.358601 2.072825 45 H 3.490244 3.837739 6.765882 2.723382 2.041690 46 H 4.206334 4.649649 5.473411 2.616819 5.170677 47 H 3.463864 4.388757 6.571201 3.937272 5.953895 48 H 4.608620 3.471174 4.877808 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165239 11.245988 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932378 0.000000 11 C 2.201813 1.320710 5.656393 11.324931 2.084822 12 C 2.429451 3.599286 3.369590 10.038918 3.468087 13 C 3.296250 4.405667 2.967810 10.007296 4.286086 14 C 4.603638 5.889726 2.476341 10.045964 5.720847 15 C 5.732350 6.921330 3.169734 10.357149 6.773210 16 C 4.700308 6.420541 1.303961 8.888598 5.971332 17 C 6.012184 8.027278 2.305312 7.756420 7.328325 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230966 10.370659 6.482977 1.162281 9.083439 20 C 5.612496 7.850211 2.461056 5.390269 6.832287 21 C 6.527327 8.781624 3.730564 4.829838 7.703882 22 C 7.251726 9.502143 4.874921 3.508114 8.319199 23 C 7.175274 9.381413 5.086048 2.591316 8.147595 24 C 6.350467 8.512139 4.248104 3.509707 7.323567 25 C 5.516693 7.707582 2.867415 4.831875 6.624755 26 C 4.029911 4.367323 4.424533 11.343386 4.657598 27 C 4.405111 4.470039 5.182392 11.512815 4.780394 28 C 5.492093 5.049192 6.531704 12.827134 5.631169 29 C 6.183703 5.512573 7.205237 13.915917 6.307447 30 C 5.923185 5.425260 6.685441 13.785934 6.214368 31 C 4.914947 4.873026 5.359981 12.565627 5.439395 32 H 2.099875 2.149909 6.339075 9.630573 1.081780 33 H 3.230546 2.148194 6.152334 12.270760 3.145011 34 H 3.233823 5.008839 1.918665 8.161366 4.367767 35 H 5.082276 6.128907 3.320838 10.942390 6.139609 36 H 6.880999 8.917277 3.349076 7.712243 8.181611 37 H 6.897188 9.108611 4.071668 5.633649 8.099638 38 H 8.084177 10.316602 5.833856 3.489412 9.120608 39 H 6.609850 8.654930 4.888184 3.492787 7.460694 40 H 5.103474 7.185822 2.519623 5.646646 6.187479 41 H 4.193200 4.530804 4.925957 10.705734 4.579133 42 H 7.131752 6.238975 8.278718 14.917988 7.133568 43 H 6.719498 6.099582 7.446000 14.697894 6.984762 44 H 3.257113 3.959036 4.083495 10.970528 4.115810 45 H 2.513533 4.184655 2.758888 9.213842 3.743956 46 H 5.629798 6.947297 2.986556 9.629683 6.653497 47 H 6.630697 7.912299 3.468104 10.536600 7.734314 48 H 6.079516 6.931705 4.176627 11.319181 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375485 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880318 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912265 4.670025 18 C 6.663250 4.379514 4.266001 3.667915 4.343603 19 C 10.363280 8.961945 8.923800 8.915195 9.256443 20 C 7.376892 5.359678 5.278814 4.930375 5.474306 21 C 8.370733 6.405234 6.525339 6.142855 6.763746 22 C 9.248894 7.484385 7.591483 7.340467 7.878834 23 C 9.245325 7.672712 7.624174 7.538422 7.927537 24 C 8.354848 6.826151 6.591795 6.594007 6.867156 25 C 7.378050 5.627186 5.336121 5.232288 5.557648 26 C 3.298285 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581058 2.532266 3.619930 3.662259 28 C 4.377261 4.721315 3.806759 4.767249 4.655939 29 C 4.688089 5.080355 4.350369 5.121804 5.095515 30 C 4.360860 4.392171 3.848246 4.420256 4.636861 31 C 3.670338 3.108360 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577790 4.862019 5.900524 34 H 4.372486 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738083 2.167709 1.093643 2.154328 36 H 8.124345 5.740314 5.872067 4.948581 5.669580 37 H 8.617733 6.560508 6.818317 6.309485 7.041296 38 H 10.089361 8.347539 8.554458 8.272138 8.857639 39 H 8.600593 7.281825 6.932477 7.069981 7.209778 40 H 6.823159 5.136235 4.616773 4.606909 4.785985 41 H 3.998277 3.821012 2.723475 3.860207 3.814028 42 H 5.520427 6.128241 5.434207 6.172839 6.060031 43 H 5.011319 5.073069 4.697480 5.095206 5.350197 44 H 2.725014 1.091360 2.188058 2.814062 4.224290 45 H 3.301220 1.091477 2.176543 2.730500 4.173623 46 H 6.058076 4.217812 2.780723 2.167664 1.092422 47 H 6.834365 4.708494 3.511318 2.170873 1.092995 48 H 5.861864 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762058 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288323 6.759536 27 C 4.869349 7.232394 6.549336 10.522919 7.366379 28 C 6.123720 8.524806 7.901936 11.858101 8.746117 29 C 6.573578 8.983549 8.547984 12.907238 9.543143 30 C 5.868356 8.212475 7.959489 12.726233 9.090407 31 C 4.526733 6.850623 6.606919 11.485192 7.761882 32 H 6.755060 7.924997 7.037810 8.875322 7.129681 33 H 5.723046 7.621160 7.213006 11.279475 8.074445 34 H 2.433736 4.182068 3.166857 7.099151 3.777697 35 H 2.118686 4.260685 4.329977 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886709 7.129843 6.270819 9.758835 6.901159 42 H 7.638101 10.050519 9.624704 13.925183 10.613748 43 H 6.513483 8.772837 8.661212 13.620062 9.866843 44 H 3.380943 5.136986 5.004849 9.877478 6.125025 45 H 2.551098 3.918053 3.530347 8.123073 4.475489 46 H 2.764024 4.794092 4.184389 8.566094 5.079599 47 H 2.689797 4.480949 4.392634 9.427241 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074304 9.028006 7.919008 6.708071 27 C 8.699069 9.606963 9.361168 8.138778 7.053636 28 C 10.081873 10.990143 10.720328 9.476302 8.415463 29 C 10.842407 11.850336 11.706961 10.517732 9.375581 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970240 10.101694 10.182172 9.139722 7.877105 32 H 7.909162 8.356775 8.081539 7.312741 6.805668 33 H 9.096064 10.058667 10.111657 9.203618 8.147048 34 H 5.108796 6.001961 5.846325 4.728031 3.535700 35 H 6.800746 8.070120 8.398167 7.541140 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289779 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251529 9.044773 8.667683 7.393277 6.409442 42 H 11.919860 12.916819 12.744679 11.534951 10.414679 43 H 11.054080 12.214045 12.316563 11.267971 10.004386 44 H 7.091767 8.249173 8.559221 7.780408 6.544204 45 H 5.418970 6.519014 6.815086 6.093755 4.902943 46 H 6.434928 7.421301 7.300130 6.144277 4.914794 47 H 6.773290 7.928654 8.083769 7.120470 5.809599 48 H 7.826723 8.928720 8.928244 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629548 5.615741 6.440130 7.206144 7.217665 33 H 3.136274 3.644291 4.052989 4.054669 3.593212 34 H 3.193804 3.608971 4.993718 5.875509 5.632329 35 H 2.760742 4.038474 4.995556 5.051514 4.098468 36 H 7.294990 8.308511 9.595730 10.023720 9.207850 37 H 8.336903 9.143964 10.513551 11.160274 10.517652 38 H 10.053594 10.631716 12.017023 12.847762 12.383281 39 H 8.141670 8.176614 9.460143 10.594219 10.575111 40 H 5.886780 6.115937 7.455477 8.464818 8.307005 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429307 46 H 3.321231 3.652122 4.734625 5.440582 5.223458 47 H 4.004871 4.723966 5.637174 5.958865 5.405157 48 H 2.663113 3.187377 3.925207 4.234869 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479183 0.000000 33 H 3.097827 4.160907 0.000000 34 H 4.431994 4.999035 4.948882 0.000000 35 H 2.827375 7.117698 4.776945 3.481403 0.000000 36 H 7.848139 8.728331 8.546216 5.224233 5.204019 37 H 9.140577 8.371174 9.278386 5.638622 6.814373 38 H 11.037118 9.115520 10.903084 7.026472 8.939477 39 H 9.435245 7.361180 9.473819 5.014762 8.079271 40 H 7.117526 6.436874 7.552857 2.747204 5.623711 41 H 3.368710 5.271343 4.201163 3.168950 4.519357 42 H 3.389584 7.988508 4.821689 6.929526 6.058661 43 H 2.135534 8.008331 4.105459 6.553392 4.570353 44 H 2.801737 5.152645 2.686783 3.638924 2.562765 45 H 4.102393 4.592401 3.791103 2.551828 3.022913 46 H 4.247162 7.396648 6.232330 2.647492 3.061983 47 H 4.426496 8.581572 6.823099 3.881606 2.514064 48 H 3.065147 7.872428 5.721169 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300542 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206861 8.807355 10.091262 7.329118 5.426662 42 H 11.086757 12.243472 13.919502 11.570076 9.483818 43 H 9.718842 11.164178 13.134064 11.538730 9.227537 44 H 6.028007 7.105937 9.058807 8.293857 6.098470 45 H 4.823541 5.523786 7.339828 6.663869 4.587478 46 H 5.805571 6.870567 8.446508 6.371686 4.036150 47 H 5.371650 6.958662 8.857620 7.540009 5.153672 48 H 6.700749 8.106607 9.918251 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491012 6.396251 6.058945 4.762474 4.400700 47 H 4.892260 6.873384 5.985403 4.909550 4.820881 48 H 3.550010 5.132244 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899056198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000019 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2375 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1109 585. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000000168 -0.000000139 2 9 0.000000248 0.000000509 0.000000347 3 9 0.000000262 0.000000982 0.000000239 4 8 0.000000053 0.000000132 -0.000000005 5 7 0.000000007 0.000000003 0.000000532 6 7 0.000000121 -0.000000142 0.000000748 7 7 0.000000021 0.000000069 0.000000896 8 7 -0.000000013 -0.000000191 -0.000000254 9 7 -0.000000427 -0.000001278 -0.000000663 10 6 0.000000022 -0.000000147 0.000000546 11 6 0.000000237 0.000000325 0.000000698 12 6 0.000000153 0.000000004 0.000000256 13 6 0.000000185 0.000000288 0.000000097 14 6 0.000000148 0.000000138 -0.000000116 15 6 0.000000023 0.000000446 -0.000000320 16 6 -0.000000188 0.000000016 -0.000000249 17 6 -0.000000145 -0.000000405 -0.000000446 18 6 -0.000000188 -0.000000454 -0.000000094 19 6 -0.000000238 -0.000001186 -0.000000508 20 6 -0.000000183 -0.000000563 -0.000000414 21 6 -0.000000270 -0.000000820 -0.000000540 22 6 -0.000000312 -0.000000997 -0.000000493 23 6 -0.000000364 -0.000000927 -0.000000509 24 6 -0.000000294 -0.000000683 -0.000000592 25 6 -0.000000231 -0.000000514 -0.000000397 26 6 0.000000136 0.000000549 0.000000077 27 6 0.000000229 0.000000601 0.000000139 28 6 0.000000231 0.000000842 0.000000264 29 6 0.000000365 0.000001004 0.000000325 30 6 0.000000235 0.000000891 0.000000440 31 6 0.000000074 0.000000665 0.000000285 32 1 0.000000027 -0.000000223 0.000000777 33 1 0.000000181 0.000000366 0.000000782 34 1 -0.000000073 -0.000000016 0.000000062 35 1 0.000000101 0.000000377 -0.000000065 36 1 -0.000000179 -0.000000589 -0.000000404 37 1 -0.000000255 -0.000000878 -0.000000376 38 1 -0.000000342 -0.000001204 -0.000000479 39 1 -0.000000217 -0.000000674 -0.000000508 40 1 -0.000000132 -0.000000359 -0.000000416 41 1 0.000000085 0.000000565 0.000000095 42 1 0.000000353 0.000001192 0.000000414 43 1 0.000000285 0.000000996 0.000000453 44 1 0.000000067 0.000000162 0.000000393 45 1 -0.000000004 -0.000000084 0.000000317 46 1 0.000000051 0.000000377 -0.000000406 47 1 0.000000037 0.000000397 -0.000000493 48 1 0.000000117 0.000000604 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000459 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 0.000000047 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= 3.91D-11 DEPred=-6.45D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.34517446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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0.00000 0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.716104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974928 6.691583 2 9 0 -2.003626 10.810988 2.800690 3 9 0 2.378689 9.373297 -0.043538 4 8 0 1.081969 8.428584 4.470358 5 7 0 1.113423 11.198613 5.093703 6 7 0 2.112957 10.926783 5.956967 7 7 0 2.706321 12.604632 4.562067 8 7 0 -0.487937 7.381309 6.489930 9 7 0 3.762717 4.214046 11.975189 10 6 0 3.041598 11.794650 5.598153 11 6 0 1.484710 12.195793 4.270875 12 6 0 -0.111030 10.433426 5.112743 13 6 0 -0.055893 9.193763 4.179899 14 6 0 -1.351452 8.339800 4.376189 15 6 0 -1.360904 7.115038 3.454433 16 6 0 -1.473503 7.892410 5.806008 17 6 0 -2.183347 7.278045 8.048579 18 6 0 -0.863626 7.033491 7.768708 19 6 0 2.979417 4.694996 11.263835 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114470 6.364951 10.059891 22 6 0 0.815827 5.791432 10.910035 23 6 0 2.015228 5.285476 10.389870 24 6 0 2.268806 5.362922 9.014386 25 6 0 1.328916 5.935779 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295844 1.972498 28 6 0 1.292592 9.728453 0.660365 29 6 0 0.325419 10.512481 0.051788 30 6 0 -0.793236 10.871534 0.796053 31 6 0 -0.902960 10.438552 2.106963 32 1 0 3.993763 11.848188 6.108803 33 1 0 0.841413 12.589007 3.495947 34 1 0 0.910508 7.991732 5.326742 35 1 0 -2.211839 8.971956 4.139192 36 1 0 -2.733398 7.070410 8.955200 37 1 0 -1.028019 6.773329 10.479555 38 1 0 0.624584 5.739864 11.976440 39 1 0 3.197507 4.971875 8.612782 40 1 0 1.520083 5.989953 7.106785 41 1 0 1.956580 8.684924 2.416846 42 1 0 0.447558 10.832066 -0.976952 43 1 0 -1.582526 11.482812 0.372542 44 1 0 -0.939804 11.085913 4.832634 45 1 0 -0.256297 10.108680 6.144615 46 1 0 -0.477081 6.499358 3.636588 47 1 0 -2.252740 6.509390 3.634590 48 1 0 -1.361425 7.422663 2.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240817 4.790534 0.000000 5 N 5.437629 3.888978 5.596778 2.839473 0.000000 6 N 5.918189 5.188617 6.204031 3.084469 1.348401 7 N 7.623481 5.338839 5.635643 4.481775 2.190172 8 N 2.553851 5.260275 7.407548 2.764067 4.368709 9 N 9.343694 12.686283 13.152308 9.015057 10.156662 10 C 7.200608 5.852151 6.175037 4.054931 2.080286 11 C 6.592674 4.030833 5.232575 3.793924 1.345090 12 C 4.083421 3.011654 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878201 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713128 3.807954 5.596435 2.953833 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328848 9.522847 4.978925 5.913614 18 C 2.540977 6.344311 8.776018 4.075627 5.330348 19 C 8.184337 11.569826 12.251696 7.980684 9.156936 20 C 3.980199 7.628674 9.475723 4.753255 6.040092 21 C 4.696307 8.719641 10.832602 6.077247 7.038112 22 C 6.070202 9.945185 11.629834 6.963824 7.947067 23 C 6.760149 10.211665 11.211529 6.766884 7.989231 24 C 6.292574 9.302962 9.906623 5.608481 7.124742 25 C 4.977725 7.983202 8.967965 4.470132 6.101132 26 C 5.258973 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645979 3.656088 28 C 7.587223 4.076508 1.342097 4.031137 4.674180 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917966 2.342494 3.607040 4.794258 4.712974 31 C 5.597731 1.353304 4.065543 3.683144 3.682949 32 H 7.984187 6.927342 6.825310 4.780873 3.122297 33 H 6.780874 3.426219 5.023143 4.279774 2.135419 34 H 4.107567 4.777166 5.736217 0.976541 3.221733 35 H 2.841473 2.284070 6.223283 3.354711 4.114177 36 H 2.448495 7.238956 10.602548 6.042803 6.837488 37 H 4.420317 8.730376 11.362262 6.580454 7.292209 38 H 6.767612 10.808245 12.679061 7.986219 8.798236 39 H 7.118222 9.743071 9.745504 5.795172 7.449805 40 H 4.921006 7.362156 7.956842 3.617957 5.598929 41 H 6.556374 4.511176 2.589502 2.246679 3.767640 42 H 8.866000 4.503258 2.593942 5.987686 6.118054 43 H 7.358193 2.554325 4.507151 5.763674 5.444105 44 H 4.150883 2.309999 6.141865 3.358601 2.072824 45 H 3.490241 3.837737 6.765883 2.723383 2.041691 46 H 4.206339 4.649647 5.473415 2.616815 5.170675 47 H 3.463869 4.388757 6.571204 3.937270 5.953895 48 H 4.608623 3.471174 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165236 11.245990 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932379 0.000000 11 C 2.201814 1.320710 5.656395 11.324931 2.084822 12 C 2.429452 3.599285 3.369588 10.038913 3.468086 13 C 3.296247 4.405667 2.967810 10.007293 4.286083 14 C 4.603637 5.889725 2.476341 10.045963 5.720845 15 C 5.732346 6.921330 3.169734 10.357149 6.773207 16 C 4.700310 6.420542 1.303961 8.888597 5.971333 17 C 6.012185 8.027275 2.305312 7.756419 7.328326 18 C 5.224958 7.352869 1.377459 6.859067 6.529221 19 C 8.230964 10.370661 6.482977 1.162281 9.083441 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527306 8.781603 3.730561 4.829838 7.703862 22 C 7.251707 9.502124 4.874919 3.508114 8.319181 23 C 7.175272 9.381415 5.086048 2.591316 8.147596 24 C 6.350484 8.512163 4.248105 3.509706 7.323590 25 C 5.516714 7.707607 2.867417 4.831874 6.624781 26 C 4.029905 4.367322 4.424534 11.343385 4.657591 27 C 4.405102 4.470038 5.182395 11.512817 4.780385 28 C 5.492084 5.049189 6.531707 12.827137 5.631158 29 C 6.183694 5.512568 7.205238 13.915919 6.307436 30 C 5.923178 5.425255 6.685440 13.785933 6.214359 31 C 4.914943 4.873022 5.359980 12.565625 5.439389 32 H 2.099874 2.149909 6.339078 9.630576 1.081780 33 H 3.230547 2.148194 6.152336 12.270760 3.145010 34 H 3.233821 5.008844 1.918665 8.161364 4.367767 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.881001 8.917274 3.349076 7.712241 8.181613 37 H 6.897153 9.108571 4.071663 5.633650 8.099601 38 H 8.084148 10.316569 5.833852 3.489413 9.120577 39 H 6.609882 8.654972 4.888187 3.492786 7.460734 40 H 5.103516 7.185870 2.519628 5.646646 6.187526 41 H 4.193190 4.530805 4.925961 10.705737 4.579123 42 H 7.131743 6.238969 8.278720 14.917990 7.133556 43 H 6.719492 6.099575 7.445999 14.697892 6.984754 44 H 3.257115 3.959033 4.083492 10.970522 4.115810 45 H 2.513538 4.184655 2.758886 9.213836 3.743959 46 H 5.629792 6.947297 2.986556 9.629684 6.653492 47 H 6.630695 7.912299 3.468103 10.536600 7.734311 48 H 6.079512 6.931705 4.176627 11.319181 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880320 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812767 3.912265 4.670028 18 C 6.663248 4.379510 4.266001 3.667915 4.343605 19 C 10.363280 8.961940 8.923797 8.915194 9.256443 20 C 7.376890 5.359672 5.278812 4.930375 5.474307 21 C 8.370710 6.405214 6.525329 6.142851 6.763750 22 C 9.248874 7.484367 7.591474 7.340464 7.878838 23 C 9.245324 7.672707 7.624171 7.538421 7.927537 24 C 8.354868 6.826159 6.591801 6.594008 6.867153 25 C 7.378072 5.627196 5.336129 5.232289 5.557645 26 C 3.298289 2.514117 1.523572 2.534598 2.995491 27 C 3.712764 3.581058 2.532266 3.619931 3.662261 28 C 4.377266 4.721314 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360859 4.392170 3.848247 4.420255 4.636862 31 C 3.670338 3.108359 2.562048 3.123347 3.615403 32 H 3.129562 4.454550 5.212136 6.624354 7.623704 33 H 1.081186 2.857921 3.577797 4.862021 5.900531 34 H 4.372492 2.655411 1.921994 2.478138 3.071392 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124339 5.740310 5.872067 4.948583 5.669583 37 H 8.617693 6.560476 6.818299 6.309478 7.041301 38 H 10.089329 8.347513 8.554444 8.272134 8.857645 39 H 8.600629 7.281842 6.932489 7.069984 7.209773 40 H 6.823201 5.136261 4.616791 4.606913 4.785977 41 H 3.998285 3.821012 2.723475 3.860209 3.814030 42 H 5.520428 6.128240 5.434208 6.172840 6.060033 43 H 5.011316 5.073068 4.697481 5.095205 5.350198 44 H 2.725009 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540477 4.941877 3.762266 2.451757 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522921 7.366382 28 C 6.123722 8.524808 7.901938 11.858104 8.746120 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726232 9.090405 31 C 4.526731 6.850621 6.606917 11.485190 7.761880 32 H 6.755063 7.925001 7.037814 8.875325 7.129684 33 H 5.723045 7.621152 7.213003 11.279475 8.074442 34 H 2.433736 4.182067 3.166856 7.099149 3.777695 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826266 2.738461 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886713 7.129847 6.270823 9.758839 6.901164 42 H 7.638102 10.050519 9.624705 13.925186 10.613749 43 H 6.513480 8.772833 8.661210 13.620060 9.866841 44 H 3.380940 5.136979 5.004843 9.877472 6.125019 45 H 2.551098 3.918047 3.530342 8.123067 4.475483 46 H 2.764025 4.794097 4.184392 8.566096 5.079601 47 H 2.689797 4.480954 4.392636 9.427241 5.577715 48 H 3.434259 5.704086 5.399931 10.234577 6.522099 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033062 9.074296 9.028006 7.919015 6.708080 27 C 8.699063 9.606958 9.361171 8.138789 7.053648 28 C 10.081867 10.990139 10.720331 9.476314 8.415475 29 C 10.842400 11.850330 11.706962 10.517741 9.375591 30 C 10.324180 11.431935 11.451324 10.356732 9.125759 31 C 8.970229 10.101684 10.182169 9.139728 7.877111 32 H 7.909144 8.356758 8.081542 7.312767 6.805695 33 H 9.096040 10.058647 10.111656 9.203637 8.147068 34 H 5.108786 6.001953 5.846323 4.728037 3.535709 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251525 9.044770 8.667687 7.393289 6.409455 42 H 11.919853 12.916813 12.744681 11.534961 10.414689 43 H 11.054068 12.214035 12.316561 11.267976 10.004392 44 H 7.091747 8.249155 8.559214 7.780415 6.544213 45 H 5.418949 6.518995 6.815079 6.093763 4.902953 46 H 6.434934 7.421307 7.300132 6.144274 4.914790 47 H 6.773298 7.928661 8.083769 7.120463 5.809590 48 H 7.826726 8.928723 8.928245 7.816237 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615729 6.440115 7.206129 7.217654 33 H 3.136285 3.644308 4.053005 4.054681 3.593218 34 H 3.193806 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051511 4.098464 36 H 7.294990 8.308514 9.595732 10.023720 9.207847 37 H 8.336886 9.143952 10.513538 11.160259 10.517634 38 H 10.053582 10.631707 12.017014 12.847750 12.383267 39 H 8.141684 8.176632 9.460162 10.594235 10.575124 40 H 5.886799 6.115958 7.455498 8.464837 8.307022 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459633 4.486916 5.711447 6.133839 5.429306 46 H 3.321230 3.652123 4.734627 5.440584 5.223458 47 H 4.004871 4.723968 5.637176 5.958868 5.405158 48 H 2.663114 3.187379 3.925210 4.234871 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999034 4.948891 0.000000 35 H 2.827371 7.117694 4.776941 3.481403 0.000000 36 H 7.848136 8.728335 8.546206 5.224232 5.204021 37 H 9.140558 8.371139 9.278345 5.638606 6.814367 38 H 11.037103 9.115490 10.903052 7.026460 8.939472 39 H 9.435257 7.361224 9.473853 5.014774 8.079275 40 H 7.117541 6.436923 7.552897 2.747226 5.623716 41 H 3.368710 5.271329 4.201181 3.168955 4.519356 42 H 3.389585 7.988492 4.821700 6.929530 6.058658 43 H 2.135534 8.008321 4.105461 6.553393 4.570349 44 H 2.801735 5.152646 2.686775 3.638922 2.562761 45 H 4.102393 4.592405 3.791100 2.551827 3.022913 46 H 4.247161 7.396640 6.232338 2.647490 3.061983 47 H 4.426496 8.581568 6.823104 3.881605 2.514066 48 H 3.065147 7.872421 5.721178 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206865 8.807344 10.091255 7.329138 5.426686 42 H 11.086757 12.243457 13.919491 11.570093 9.483837 43 H 9.718839 11.164158 13.134049 11.538743 9.227552 44 H 6.028001 7.105904 9.058781 8.293873 6.098492 45 H 4.823536 5.523751 7.339801 6.663886 4.587505 46 H 5.805576 6.870575 8.446516 6.371680 4.036140 47 H 5.371655 6.958675 8.857631 7.539997 5.153654 48 H 6.700752 8.106611 9.918256 8.081828 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470997 5.978336 4.523609 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491013 6.396254 6.058946 4.762471 4.400699 47 H 4.892262 6.873387 5.985404 4.909549 4.820881 48 H 3.550012 5.132247 4.546222 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899928967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2441 2195. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000108 -0.000000409 2 9 0.000000169 0.000000564 0.000000263 3 9 0.000000282 0.000000944 0.000000246 4 8 0.000000050 0.000000240 0.000000029 5 7 0.000000233 0.000000153 0.000000477 6 7 -0.000000058 -0.000000152 0.000000314 7 7 0.000000218 0.000000149 0.000000787 8 7 -0.000000095 -0.000000176 -0.000000175 9 7 -0.000000345 -0.000001312 -0.000000600 10 6 0.000000125 -0.000000036 0.000000954 11 6 0.000000053 0.000000053 0.000000737 12 6 -0.000000111 0.000000163 0.000000418 13 6 -0.000000040 0.000000169 0.000000099 14 6 -0.000000062 0.000000350 -0.000000120 15 6 0.000000107 0.000000369 -0.000000363 16 6 0.000000022 -0.000000005 -0.000000152 17 6 -0.000000113 -0.000000447 -0.000000239 18 6 -0.000000061 -0.000000339 -0.000000579 19 6 -0.000000550 -0.000001031 -0.000000728 20 6 -0.000000191 -0.000000620 -0.000000393 21 6 -0.000000228 -0.000000866 -0.000000305 22 6 -0.000000283 -0.000001056 -0.000000472 23 6 -0.000000222 -0.000000980 -0.000000573 24 6 -0.000000174 -0.000000728 -0.000000348 25 6 -0.000000154 -0.000000534 -0.000000428 26 6 0.000000164 0.000000476 0.000000287 27 6 0.000000116 0.000000654 0.000000229 28 6 0.000000306 0.000000841 0.000000326 29 6 0.000000213 0.000001006 0.000000375 30 6 0.000000265 0.000000904 0.000000337 31 6 0.000000251 0.000000640 0.000000402 32 1 0.000000090 -0.000000194 0.000000785 33 1 0.000000212 0.000000308 0.000000782 34 1 0.000000047 0.000000016 -0.000000188 35 1 0.000000034 0.000000227 0.000000005 36 1 -0.000000222 -0.000000550 -0.000000404 37 1 -0.000000294 -0.000000917 -0.000000385 38 1 -0.000000383 -0.000001225 -0.000000530 39 1 -0.000000250 -0.000000614 -0.000000544 40 1 -0.000000130 -0.000000301 -0.000000411 41 1 0.000000185 0.000000485 0.000000094 42 1 0.000000337 0.000001184 0.000000428 43 1 0.000000316 0.000000977 0.000000462 44 1 0.000000102 0.000000128 0.000000453 45 1 0.000000047 -0.000000159 0.000000203 46 1 0.000000007 0.000000330 -0.000000415 47 1 0.000000025 0.000000408 -0.000000478 48 1 0.000000103 0.000000610 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000461 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 0.000000054 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.77D-11 DEPred=-7.72D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.61676985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00001 0.00001 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94065 0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10977 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00001 -0.00001 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00002 -0.00002 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000024 0.000004 NO Predicted change in Energy=-1.703514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691587 2 9 0 -2.003625 10.810996 2.800689 3 9 0 2.378679 9.373276 -0.043542 4 8 0 1.081967 8.428590 4.470358 5 7 0 1.113430 11.198615 5.093697 6 7 0 2.112954 10.926794 5.956975 7 7 0 2.706339 12.604621 4.562058 8 7 0 -0.487936 7.381317 6.489935 9 7 0 3.762718 4.214040 11.975187 10 6 0 3.041602 11.794653 5.598160 11 6 0 1.484730 12.195781 4.270859 12 6 0 -0.111028 10.433434 5.112740 13 6 0 -0.055895 9.193769 4.179899 14 6 0 -1.351454 8.339808 4.376194 15 6 0 -1.360911 7.115044 3.454440 16 6 0 -1.473502 7.892419 5.806013 17 6 0 -2.183346 7.278048 8.048582 18 6 0 -0.863625 7.033495 7.768711 19 6 0 2.979418 4.694992 11.263833 20 6 0 0.123863 6.440387 8.680174 21 6 0 -0.114487 6.364911 10.059888 22 6 0 0.815809 5.791389 10.910030 23 6 0 2.015230 5.285473 10.389869 24 6 0 2.268826 5.362962 9.014392 25 6 0 1.328935 5.935819 8.172663 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180764 9.295837 1.972497 28 6 0 1.292585 9.728440 0.660362 29 6 0 0.325413 10.512469 0.051783 30 6 0 -0.793238 10.871529 0.796049 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993762 11.848195 6.108820 33 1 0 0.841443 12.588986 3.495917 34 1 0 0.910508 7.991738 5.326742 35 1 0 -2.211842 8.971963 4.139199 36 1 0 -2.733398 7.070414 8.955203 37 1 0 -1.028053 6.773254 10.479550 38 1 0 0.624551 5.739788 11.976431 39 1 0 3.197542 4.971945 8.612790 40 1 0 1.520117 5.990026 7.106796 41 1 0 1.956572 8.684915 2.416844 42 1 0 0.447551 10.832048 -0.976959 43 1 0 -1.582527 11.482809 0.372537 44 1 0 -0.939800 11.085924 4.832632 45 1 0 -0.256293 10.108690 6.144612 46 1 0 -0.477091 6.499360 3.636595 47 1 0 -2.252750 6.509400 3.634599 48 1 0 -1.361433 7.422666 2.405880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437634 3.888980 5.596781 2.839468 0.000000 6 N 5.918187 5.188620 6.204050 3.084475 1.348401 7 N 7.623487 5.338845 5.635646 4.481766 2.190172 8 N 2.553851 5.260279 7.407543 2.764067 4.368708 9 N 9.343695 12.686290 13.152305 9.015061 10.156668 10 C 7.200609 5.852157 6.175058 4.054933 2.080287 11 C 6.592683 4.030837 5.232565 3.793909 1.345090 12 C 4.083427 3.011653 5.823215 2.419771 1.444009 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844876 3.002384 5.875034 2.436860 3.842297 15 C 3.713122 3.807956 5.596430 2.953836 5.048275 16 C 1.735385 4.222688 7.158878 2.932895 4.257997 17 C 1.713459 6.328855 9.522842 4.978926 5.913621 18 C 2.540977 6.344317 8.776013 4.075629 5.330353 19 C 8.184338 11.569833 12.251693 7.980689 9.156943 20 C 3.980199 7.628681 9.475719 4.753259 6.040098 21 C 4.696307 8.719661 10.832610 6.077263 7.038148 22 C 6.070202 9.945203 11.629842 6.963839 7.947099 23 C 6.760150 10.211672 11.211525 6.766889 7.989238 24 C 6.292577 9.302957 9.906607 5.608472 7.124720 25 C 4.977728 7.983195 8.967949 4.470119 6.101105 26 C 5.258972 2.373200 3.623438 2.355921 3.014536 27 C 6.417997 3.622422 2.346361 2.645976 3.656089 28 C 7.587220 4.076509 1.342097 4.031133 4.674182 29 C 7.832238 3.615248 2.350053 4.943554 5.149045 30 C 6.917968 2.342494 3.607040 4.794256 4.712977 31 C 5.597734 1.353304 4.065544 3.683142 3.682950 32 H 7.984185 6.927349 6.825341 4.780879 3.122298 33 H 6.780888 3.426222 5.023112 4.279752 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841470 2.284076 6.223284 3.354713 4.114180 36 H 2.448494 7.238961 10.602543 6.042805 6.837496 37 H 4.420316 8.730407 11.362280 6.580480 7.292268 38 H 6.767611 10.808270 12.679076 7.986240 8.798285 39 H 7.118224 9.743057 9.745477 5.795153 7.449761 40 H 4.921010 7.362137 7.956811 3.617925 5.598871 41 H 6.556370 4.511176 2.589501 2.246676 3.767641 42 H 8.865999 4.503258 2.593943 5.987683 6.118058 43 H 7.358197 2.554325 4.507151 5.763672 5.444108 44 H 4.150892 2.310000 6.141868 3.358601 2.072826 45 H 3.490247 3.837737 6.765883 2.723380 2.041690 46 H 4.206332 4.649650 5.473411 2.616821 5.170677 47 H 3.463861 4.388758 6.571198 3.937273 5.953895 48 H 4.608618 3.471176 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418956 0.000000 9 N 9.165242 11.245989 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932380 0.000000 11 C 2.201813 1.320710 5.656392 11.324932 2.084822 12 C 2.429451 3.599286 3.369590 10.038922 3.468087 13 C 3.296253 4.405666 2.967811 10.007298 4.286088 14 C 4.603639 5.889725 2.476342 10.045965 5.720848 15 C 5.732352 6.921329 3.169734 10.357149 6.773212 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012185 8.027281 2.305312 7.756420 7.328326 18 C 5.224958 7.352870 1.377458 6.859068 6.529219 19 C 8.230970 10.370660 6.482977 1.162281 9.083441 20 C 5.612498 7.850212 2.461056 5.390269 6.832288 21 C 6.527340 8.781639 3.730565 4.829838 7.703896 22 C 7.251739 9.502156 4.874922 3.508114 8.319212 23 C 7.175277 9.381414 5.086049 2.591316 8.147597 24 C 6.350459 8.512128 4.248104 3.509707 7.323556 25 C 5.516683 7.707569 2.867414 4.831874 6.624743 26 C 4.029915 4.367323 4.424533 11.343388 4.657602 27 C 4.405118 4.470039 5.182392 11.512817 4.780401 28 C 5.492101 5.049193 6.531704 12.827137 5.631177 29 C 6.183709 5.512575 7.205237 13.915920 6.307454 30 C 5.923189 5.425262 6.685441 13.785936 6.214373 31 C 4.914950 4.873027 5.359981 12.565629 5.439399 32 H 2.099875 2.149909 6.339074 9.630575 1.081780 33 H 3.230546 2.148194 6.152333 12.270761 3.145011 34 H 3.233826 5.008836 1.918665 8.161368 4.367768 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.881000 8.917281 3.349076 7.712243 8.181613 37 H 6.897210 9.108635 4.071671 5.633648 8.099661 38 H 8.084196 10.316622 5.833857 3.489412 9.120628 39 H 6.609834 8.654908 4.888183 3.492787 7.460673 40 H 5.103452 7.185797 2.519620 5.646646 6.187454 41 H 4.193209 4.530804 4.925957 10.705737 4.579140 42 H 7.131759 6.238978 8.278718 14.917991 7.133575 43 H 6.719500 6.099584 7.446000 14.697896 6.984766 44 H 3.257112 3.959038 4.083496 10.970531 4.115810 45 H 2.513530 4.184655 2.758888 9.213845 3.743954 46 H 5.629802 6.947296 2.986556 9.629682 6.653500 47 H 6.630699 7.912298 3.468104 10.536600 7.734315 48 H 6.079519 6.931704 4.176627 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782272 4.812768 3.912264 4.670023 18 C 6.663252 4.379517 4.266003 3.667915 4.343602 19 C 10.363282 8.961948 8.923802 8.915196 9.256443 20 C 7.376895 5.359681 5.278816 4.930376 5.474305 21 C 8.370747 6.405245 6.525346 6.142857 6.763743 22 C 9.248907 7.484395 7.591489 7.340469 7.878832 23 C 9.245327 7.672715 7.624176 7.538422 7.927536 24 C 8.354839 6.826147 6.591793 6.594007 6.867158 25 C 7.378040 5.627180 5.336118 5.232287 5.557650 26 C 3.298282 2.514117 1.523572 2.534598 2.995491 27 C 3.712753 3.581059 2.532266 3.619929 3.662258 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688087 5.080356 4.350369 5.121803 5.095514 30 C 4.360858 4.392170 3.848246 4.420255 4.636861 31 C 3.670337 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212143 6.624357 7.623712 33 H 1.081186 2.857923 3.577785 4.862016 5.900519 34 H 4.372482 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124350 5.740318 5.872068 4.948581 5.669577 37 H 8.617756 6.560526 6.818327 6.309488 7.041292 38 H 10.089380 8.347553 8.554467 8.272140 8.857636 39 H 8.600575 7.281816 6.932472 7.069979 7.209781 40 H 6.823136 5.136221 4.616764 4.606906 4.785990 41 H 3.998273 3.821013 2.723475 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172838 6.060029 43 H 5.011318 5.073069 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058073 4.217813 2.780724 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501541 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288325 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547985 12.907240 9.543144 30 C 5.868355 8.212475 7.959490 12.726235 9.090408 31 C 4.526733 6.850624 6.606920 11.485194 7.761884 32 H 6.755060 7.924997 7.037810 8.875324 7.129682 33 H 5.723046 7.621166 7.213009 11.279477 8.074448 34 H 2.433735 4.182069 3.166858 7.099153 3.777699 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758838 6.901161 42 H 7.638100 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772837 8.661213 13.620064 9.866845 44 H 3.380944 5.136989 5.004852 9.877481 6.125028 45 H 2.551099 3.918057 3.530350 8.123076 4.475492 46 H 2.764023 4.794089 4.184387 8.566094 5.079598 47 H 2.689797 4.480946 4.392633 9.427241 5.577713 48 H 3.434259 5.704081 5.399928 10.234575 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074310 9.028008 7.919006 6.708068 27 C 8.699075 9.606969 9.361170 8.138776 7.053633 28 C 10.081878 10.990149 10.720330 9.476300 8.415460 29 C 10.842413 11.850342 11.706963 10.517730 9.375578 30 C 10.324196 11.431949 11.451327 10.356723 9.125749 31 C 8.970246 10.101700 10.182173 9.139720 7.877101 32 H 7.909176 8.356787 8.081540 7.312729 6.805655 33 H 9.096078 10.058680 10.111659 9.203609 8.147038 34 H 5.108802 6.001967 5.846327 4.728029 3.535697 35 H 6.800749 8.070122 8.398168 7.541140 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251535 9.044779 8.667685 7.393275 6.409439 42 H 11.919866 12.916825 12.744681 11.534949 10.414676 43 H 11.054085 12.214051 12.316565 11.267969 10.004383 44 H 7.091778 8.249183 8.559224 7.780405 6.544199 45 H 5.418983 6.519025 6.815089 6.093750 4.902936 46 H 6.434924 7.421298 7.300130 6.144279 4.914796 47 H 6.773284 7.928650 8.083769 7.120474 5.809603 48 H 7.826721 8.928719 8.928244 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629553 5.615751 6.440141 7.206153 7.217672 33 H 3.136266 3.644280 4.052977 4.054660 3.593205 34 H 3.193804 3.608971 4.993718 5.875509 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098468 36 H 7.294991 8.308511 9.595730 10.023719 9.207849 37 H 8.336912 9.143974 10.513560 11.160283 10.517661 38 H 10.053603 10.631724 12.017031 12.847770 12.383289 39 H 8.141665 8.176608 9.460138 10.594213 10.575105 40 H 5.886772 6.115928 7.455469 8.464810 8.306998 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044928 45 H 3.459632 4.486915 5.711446 6.133840 5.429306 46 H 3.321232 3.652122 4.734625 5.440582 5.223458 47 H 4.004870 4.723964 5.637171 5.958863 5.405156 48 H 2.663113 3.187375 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479187 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999037 4.948877 0.000000 35 H 2.827375 7.117699 4.776946 3.481403 0.000000 36 H 7.848139 8.728331 8.546223 5.224234 5.204018 37 H 9.140587 8.371196 9.278409 5.638631 6.814377 38 H 11.037125 9.115540 10.903104 7.026480 8.939479 39 H 9.435240 7.361158 9.473800 5.014756 8.079269 40 H 7.117518 6.436848 7.552835 2.747193 5.623709 41 H 3.368710 5.271353 4.201152 3.168951 4.519356 42 H 3.389585 7.988518 4.821680 6.929526 6.058660 43 H 2.135534 8.008337 4.105455 6.553392 4.570353 44 H 2.801736 5.152644 2.686788 3.638924 2.562766 45 H 4.102392 4.592398 3.791105 2.551827 3.022913 46 H 4.247164 7.396652 6.232324 2.647492 3.061983 47 H 4.426495 8.581574 6.823095 3.881607 2.514063 48 H 3.065147 7.872432 5.721162 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.708950 2.457601 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761957 4.299080 4.957620 2.473511 0.000000 41 H 8.206861 8.807364 10.091271 7.329112 5.426654 42 H 11.086757 12.243481 13.919510 11.570071 9.483811 43 H 9.718842 11.164187 13.134072 11.538725 9.227530 44 H 6.028010 7.105955 9.058821 8.293848 6.098458 45 H 4.823545 5.523806 7.339843 6.663859 4.587463 46 H 5.805568 6.870562 8.446504 6.371690 4.036156 47 H 5.371646 6.958653 8.857614 7.540015 5.153681 48 H 6.700747 8.106605 9.918249 8.081832 5.696877 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762476 4.400701 47 H 4.892258 6.873382 5.985403 4.909551 4.820881 48 H 3.550007 5.132242 4.546221 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898234331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000031 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3250 380. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000000207 -0.000000024 2 9 0.000000181 0.000000534 0.000000353 3 9 0.000000240 0.000000999 0.000000254 4 8 0.000000045 0.000000111 -0.000000113 5 7 -0.000000132 -0.000000111 0.000000569 6 7 0.000000119 -0.000000044 0.000000812 7 7 0.000000044 0.000000098 0.000000900 8 7 -0.000000063 -0.000000129 -0.000000406 9 7 -0.000000461 -0.000001252 -0.000000690 10 6 0.000000017 -0.000000231 0.000000453 11 6 0.000000251 0.000000330 0.000000776 12 6 0.000000343 -0.000000019 0.000000223 13 6 0.000000217 0.000000402 0.000000154 14 6 0.000000181 0.000000062 -0.000000100 15 6 -0.000000012 0.000000455 -0.000000292 16 6 -0.000000111 -0.000000082 -0.000000219 17 6 -0.000000208 -0.000000350 -0.000000496 18 6 -0.000000244 -0.000000477 -0.000000013 19 6 -0.000000235 -0.000001195 -0.000000535 20 6 -0.000000203 -0.000000539 -0.000000416 21 6 -0.000000279 -0.000000828 -0.000000512 22 6 -0.000000230 -0.000001026 -0.000000544 23 6 -0.000000379 -0.000000929 -0.000000399 24 6 -0.000000345 -0.000000667 -0.000000582 25 6 -0.000000159 -0.000000540 -0.000000430 26 6 0.000000167 0.000000532 0.000000087 27 6 0.000000252 0.000000570 0.000000136 28 6 0.000000151 0.000000901 0.000000160 29 6 0.000000386 0.000000992 0.000000377 30 6 0.000000284 0.000000855 0.000000450 31 6 0.000000090 0.000000692 0.000000128 32 1 0.000000012 -0.000000214 0.000000774 33 1 0.000000162 0.000000404 0.000000754 34 1 -0.000000079 -0.000000045 0.000000152 35 1 0.000000118 0.000000401 -0.000000069 36 1 -0.000000161 -0.000000603 -0.000000388 37 1 -0.000000261 -0.000000867 -0.000000383 38 1 -0.000000350 -0.000001201 -0.000000496 39 1 -0.000000214 -0.000000670 -0.000000506 40 1 -0.000000138 -0.000000354 -0.000000429 41 1 0.000000090 0.000000564 0.000000130 42 1 0.000000357 0.000001181 0.000000446 43 1 0.000000287 0.000000990 0.000000458 44 1 0.000000089 0.000000166 0.000000381 45 1 -0.000000042 -0.000000046 0.000000335 46 1 0.000000065 0.000000397 -0.000000405 47 1 0.000000041 0.000000385 -0.000000504 48 1 0.000000122 0.000000602 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000464 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 0.000000058 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= 2.73D-12 DEPred=-1.70D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.03739513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 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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 0.000018 0.000004 NO Predicted change in Energy=-1.141340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691586 2 9 0 -2.003626 10.810988 2.800688 3 9 0 2.378688 9.373292 -0.043538 4 8 0 1.081968 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112955 10.926787 5.956971 7 7 0 2.706326 12.604628 4.562065 8 7 0 -0.487938 7.381310 6.489931 9 7 0 3.762718 4.214043 11.975186 10 6 0 3.041599 11.794650 5.598156 11 6 0 1.484715 12.195790 4.270872 12 6 0 -0.111031 10.433428 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351453 8.339802 4.376190 15 6 0 -1.360905 7.115039 3.454435 16 6 0 -1.473504 7.892412 5.806009 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033493 7.768709 19 6 0 2.979418 4.694995 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114473 6.364941 10.059890 22 6 0 0.815823 5.791421 10.910033 23 6 0 2.015229 5.285475 10.389868 24 6 0 2.268811 5.362932 9.014387 25 6 0 1.328920 5.935789 8.172657 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972499 28 6 0 1.292591 9.728450 0.660365 29 6 0 0.325418 10.512477 0.051787 30 6 0 -0.793237 10.871531 0.796051 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993762 11.848189 6.108809 33 1 0 0.841421 12.589002 3.495940 34 1 0 0.910507 7.991734 5.326743 35 1 0 -2.211839 8.971958 4.139194 36 1 0 -2.733397 7.070415 8.955203 37 1 0 -1.028027 6.773311 10.479554 38 1 0 0.624577 5.739845 11.976437 39 1 0 3.197515 4.971892 8.612782 40 1 0 1.520091 5.989972 7.106787 41 1 0 1.956579 8.684923 2.416847 42 1 0 0.447558 10.832060 -0.976954 43 1 0 -1.582527 11.482809 0.372539 44 1 0 -0.939803 11.085916 4.832632 45 1 0 -0.256298 10.108683 6.144614 46 1 0 -0.477082 6.499359 3.636589 47 1 0 -2.252742 6.509392 3.634593 48 1 0 -1.361427 7.422663 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240817 4.790534 0.000000 5 N 5.437628 3.888980 5.596779 2.839472 0.000000 6 N 5.918186 5.188619 6.204036 3.084470 1.348401 7 N 7.623481 5.338843 5.635642 4.481772 2.190172 8 N 2.553851 5.260276 7.407547 2.764066 4.368709 9 N 9.343694 12.686284 13.152305 9.015056 10.156663 10 C 7.200606 5.852154 6.175041 4.054931 2.080286 11 C 6.592675 4.030836 5.232572 3.793920 1.345090 12 C 4.083422 3.011654 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878201 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713128 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522846 4.978925 5.913614 18 C 2.540977 6.344312 8.776017 4.075627 5.330349 19 C 8.184337 11.569827 12.251693 7.980683 9.156937 20 C 3.980199 7.628676 9.475721 4.753255 6.040093 21 C 4.696307 8.719647 10.832603 6.077250 7.038120 22 C 6.070202 9.945190 11.629835 6.963826 7.947074 23 C 6.760149 10.211667 11.211526 6.766884 7.989232 24 C 6.292575 9.302961 9.906617 5.608478 7.124736 25 C 4.977726 7.983200 8.967960 4.470127 6.101125 26 C 5.258973 2.373200 3.623438 2.355923 3.014537 27 C 6.418000 3.622422 2.346361 2.645978 3.656089 28 C 7.587223 4.076508 1.342097 4.031136 4.674181 29 C 7.832239 3.615248 2.350053 4.943556 5.149044 30 C 6.917967 2.342494 3.607040 4.794258 4.712976 31 C 5.597732 1.353304 4.065543 3.683144 3.682951 32 H 7.984184 6.927345 6.825317 4.780874 3.122297 33 H 6.780876 3.426223 5.023134 4.279768 2.135419 34 H 4.107566 4.777167 5.736217 0.976541 3.221733 35 H 2.841473 2.284071 6.223284 3.354711 4.114177 36 H 2.448495 7.238957 10.602547 6.042803 6.837488 37 H 4.420317 8.730384 11.362266 6.580459 7.292223 38 H 6.767612 10.808252 12.679063 7.986222 8.798247 39 H 7.118222 9.743066 9.745495 5.795166 7.449793 40 H 4.921007 7.362151 7.956833 3.617948 5.598914 41 H 6.556374 4.511176 2.589502 2.246678 3.767640 42 H 8.866000 4.503258 2.593942 5.987686 6.118056 43 H 7.358194 2.554325 4.507150 5.763674 5.444107 44 H 4.150885 2.310000 6.141864 3.358601 2.072824 45 H 3.490240 3.837737 6.765884 2.723383 2.041691 46 H 4.206339 4.649646 5.473413 2.616815 5.170675 47 H 3.463870 4.388756 6.571204 3.937270 5.953895 48 H 4.608623 3.471172 4.877811 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165237 11.245988 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932378 0.000000 11 C 2.201814 1.320710 5.656394 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038915 3.468086 13 C 3.296248 4.405666 2.967811 10.007293 4.286083 14 C 4.603637 5.889725 2.476341 10.045963 5.720845 15 C 5.732348 6.921329 3.169733 10.357147 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756419 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230964 10.370659 6.482976 1.162281 9.083439 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527313 8.781610 3.730562 4.829838 7.703869 22 C 7.251714 9.502130 4.874919 3.508114 8.319186 23 C 7.175272 9.381413 5.086048 2.591316 8.147595 24 C 6.350477 8.512153 4.248105 3.509706 7.323580 25 C 5.516705 7.707596 2.867416 4.831874 6.624770 26 C 4.029908 4.367322 4.424534 11.343385 4.657594 27 C 4.405107 4.470038 5.182395 11.512815 4.780388 28 C 5.492089 5.049189 6.531706 12.827135 5.631162 29 C 6.183699 5.512570 7.205238 13.915917 6.307441 30 C 5.923183 5.425258 6.685440 13.785932 6.214364 31 C 4.914946 4.873025 5.359980 12.565625 5.439392 32 H 2.099874 2.149909 6.339077 9.630574 1.081780 33 H 3.230547 2.148194 6.152335 12.270759 3.145010 34 H 3.233822 5.008842 1.918664 8.161363 4.367767 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880998 8.917273 3.349076 7.712242 8.181610 37 H 6.897165 9.108585 4.071665 5.633649 8.099614 38 H 8.084158 10.316581 5.833854 3.489413 9.120588 39 H 6.609870 8.654955 4.888186 3.492786 7.460718 40 H 5.103500 7.185850 2.519626 5.646646 6.187507 41 H 4.193195 4.530802 4.925960 10.705735 4.579125 42 H 7.131748 6.238971 8.278720 14.917988 7.133561 43 H 6.719496 6.099579 7.445999 14.697892 6.984759 44 H 3.257114 3.959034 4.083494 10.970525 4.115810 45 H 2.513536 4.184656 2.758888 9.213840 3.743958 46 H 5.629793 6.947294 2.986556 9.629682 6.653492 47 H 6.630696 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931705 4.176626 11.319180 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343605 19 C 10.363279 8.961942 8.923797 8.915193 9.256442 20 C 7.376890 5.359675 5.278812 4.930374 5.474306 21 C 8.370718 6.405222 6.525333 6.142852 6.763748 22 C 9.248881 7.484374 7.591477 7.340465 7.878836 23 C 9.245324 7.672709 7.624172 7.538420 7.927536 24 C 8.354860 6.826156 6.591798 6.594007 6.867153 25 C 7.378063 5.627193 5.336125 5.232288 5.557645 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662260 28 C 4.377264 4.721315 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095516 30 C 4.360860 4.392170 3.848247 4.420255 4.636861 31 C 3.670339 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212137 6.624354 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655411 1.921994 2.478137 3.071392 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872067 4.948583 5.669583 37 H 8.617708 6.560489 6.818306 6.309481 7.041299 38 H 10.089341 8.347524 8.554449 8.272135 8.857642 39 H 8.600614 7.281836 6.932483 7.069981 7.209773 40 H 6.823184 5.136251 4.616783 4.606910 4.785979 41 H 3.998280 3.821012 2.723475 3.860209 3.814030 42 H 5.520428 6.128240 5.434207 6.172839 6.060032 43 H 5.011319 5.073069 4.697481 5.095205 5.350197 44 H 2.725011 1.091360 2.188057 2.814060 4.224288 45 H 3.301220 1.091477 2.176544 2.730499 4.173623 46 H 6.058076 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524808 7.901938 11.858102 8.746119 29 C 6.573578 8.983549 8.547985 12.907238 9.543143 30 C 5.868355 8.212473 7.959488 12.726231 9.090406 31 C 4.526732 6.850621 6.606918 11.485190 7.761881 32 H 6.755061 7.924997 7.037811 8.875323 7.129682 33 H 5.723046 7.621154 7.213004 11.279474 8.074443 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050519 9.624705 13.925184 10.613749 43 H 6.513481 8.772834 8.661210 13.620060 9.866841 44 H 3.380941 5.136982 5.004846 9.877475 6.125022 45 H 2.551098 3.918048 3.530344 8.123071 4.475486 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427239 5.577713 48 H 3.434259 5.704086 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028005 7.919012 6.708076 27 C 8.699065 9.606959 9.361169 8.138784 7.053643 28 C 10.081869 10.990140 10.720329 9.476309 8.415470 29 C 10.842402 11.850332 11.706961 10.517737 9.375587 30 C 10.324184 11.431938 11.451324 10.356729 9.125755 31 C 8.970233 10.101688 10.182170 9.139725 7.877108 32 H 7.909150 8.356763 8.081540 7.312756 6.805684 33 H 9.096049 10.058655 10.111656 9.203629 8.147060 34 H 5.108788 6.001955 5.846322 4.728034 3.535704 35 H 6.800745 8.070119 8.398166 7.541141 6.166371 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251526 9.044771 8.667685 7.393284 6.409450 42 H 11.919856 12.916815 12.744679 11.534956 10.414685 43 H 11.054073 12.214039 12.316561 11.267973 10.004389 44 H 7.091756 8.249163 8.559218 7.780413 6.544210 45 H 5.418958 6.519004 6.815083 6.093761 4.902951 46 H 6.434932 7.421304 7.300130 6.144273 4.914790 47 H 6.773294 7.928657 8.083767 7.120463 5.809591 48 H 7.826725 8.928722 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440121 7.206136 7.217660 33 H 3.136281 3.644300 4.052998 4.054677 3.593217 34 H 3.193806 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051512 4.098465 36 H 7.294991 8.308513 9.595732 10.023720 9.207848 37 H 8.336893 9.143957 10.513543 11.160265 10.517641 38 H 10.053586 10.631710 12.017017 12.847755 12.383272 39 H 8.141678 8.176624 9.460154 10.594228 10.575118 40 H 5.886791 6.115950 7.455490 8.464829 8.307014 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486917 5.711447 6.133840 5.429306 46 H 3.321229 3.652122 4.734626 5.440582 5.223456 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925209 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948888 0.000000 35 H 2.827371 7.117695 4.776942 3.481402 0.000000 36 H 7.848137 8.728331 8.546209 5.224231 5.204021 37 H 9.140566 8.371151 9.278360 5.638611 6.814370 38 H 11.037109 9.115500 10.903064 7.026463 8.939474 39 H 9.435252 7.361206 9.473839 5.014768 8.079272 40 H 7.117534 6.436903 7.552881 2.747217 5.623714 41 H 3.368710 5.271333 4.201172 3.168955 4.519356 42 H 3.389584 7.988499 4.821696 6.929529 6.058658 43 H 2.135534 8.008326 4.105462 6.553393 4.570349 44 H 2.801735 5.152646 2.686778 3.638923 2.562762 45 H 4.102393 4.592404 3.791101 2.551828 3.022912 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426495 8.581568 6.823102 3.881605 2.514066 48 H 3.065146 7.872423 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306558 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206864 8.807348 10.091257 7.329129 5.426677 42 H 11.086758 12.243463 13.919495 11.570085 9.483829 43 H 9.718840 11.164166 13.134055 11.538737 9.227545 44 H 6.028003 7.105919 9.058792 8.293867 6.098484 45 H 4.823536 5.523765 7.339813 6.663881 4.587496 46 H 5.805576 6.870572 8.446512 6.371681 4.036142 47 H 5.371654 6.958670 8.857626 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978336 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491013 6.396252 6.058944 4.762471 4.400699 47 H 4.892262 6.873387 5.985404 4.909549 4.820881 48 H 3.550012 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900075618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000000079 -0.000000468 2 9 0.000000158 0.000000567 0.000000284 3 9 0.000000306 0.000000934 0.000000230 4 8 0.000000009 0.000000202 0.000000140 5 7 0.000000311 0.000000153 0.000000560 6 7 -0.000000069 -0.000000146 0.000000215 7 7 0.000000286 0.000000181 0.000000794 8 7 -0.000000248 -0.000000130 -0.000000167 9 7 -0.000000396 -0.000001280 -0.000000647 10 6 0.000000092 -0.000000068 0.000001018 11 6 -0.000000054 0.000000013 0.000000703 12 6 -0.000000127 0.000000169 0.000000430 13 6 -0.000000052 0.000000139 0.000000046 14 6 -0.000000103 0.000000388 -0.000000086 15 6 0.000000118 0.000000381 -0.000000368 16 6 0.000000251 -0.000000046 -0.000000100 17 6 -0.000000123 -0.000000470 -0.000000185 18 6 0.000000071 -0.000000338 -0.000000711 19 6 -0.000000256 -0.000001212 -0.000000461 20 6 -0.000000199 -0.000000637 -0.000000352 21 6 -0.000000265 -0.000000839 -0.000000370 22 6 -0.000000465 -0.000000978 -0.000000405 23 6 -0.000000296 -0.000000933 -0.000000653 24 6 -0.000000151 -0.000000706 -0.000000556 25 6 -0.000000217 -0.000000501 -0.000000465 26 6 0.000000150 0.000000495 0.000000271 27 6 0.000000064 0.000000675 0.000000260 28 6 0.000000322 0.000000826 0.000000362 29 6 0.000000214 0.000001012 0.000000342 30 6 0.000000228 0.000000921 0.000000354 31 6 0.000000353 0.000000575 0.000000437 32 1 0.000000096 -0.000000191 0.000000779 33 1 0.000000210 0.000000320 0.000000770 34 1 0.000000071 0.000000062 -0.000000275 35 1 0.000000041 0.000000214 0.000000000 36 1 -0.000000237 -0.000000559 -0.000000377 37 1 -0.000000276 -0.000000921 -0.000000386 38 1 -0.000000368 -0.000001232 -0.000000479 39 1 -0.000000212 -0.000000640 -0.000000535 40 1 -0.000000136 -0.000000308 -0.000000376 41 1 0.000000181 0.000000490 0.000000074 42 1 0.000000338 0.000001189 0.000000411 43 1 0.000000307 0.000000987 0.000000457 44 1 0.000000102 0.000000121 0.000000449 45 1 0.000000047 -0.000000139 0.000000186 46 1 -0.000000006 0.000000330 -0.000000420 47 1 0.000000029 0.000000408 -0.000000481 48 1 0.000000101 0.000000598 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000465 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 0.000000060 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= -9.09D-12 DEPred=-1.14D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.72285831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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=-1.420924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691587 2 9 0 -2.003624 10.810997 2.800690 3 9 0 2.378677 9.373274 -0.043544 4 8 0 1.081966 8.428590 4.470357 5 7 0 1.113431 11.198613 5.093698 6 7 0 2.112954 10.926792 5.956977 7 7 0 2.706343 12.604616 4.562059 8 7 0 -0.487936 7.381319 6.489935 9 7 0 3.762719 4.214045 11.975189 10 6 0 3.041604 11.794649 5.598163 11 6 0 1.484734 12.195778 4.270859 12 6 0 -0.111027 10.433434 5.112740 13 6 0 -0.055896 9.193769 4.179899 14 6 0 -1.351455 8.339809 4.376194 15 6 0 -1.360913 7.115045 3.454439 16 6 0 -1.473502 7.892419 5.806013 17 6 0 -2.183347 7.278045 8.048581 18 6 0 -0.863625 7.033495 7.768710 19 6 0 2.979419 4.694996 11.263835 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114490 6.364906 10.059887 22 6 0 0.815807 5.791386 10.910029 23 6 0 2.015231 5.285476 10.389870 24 6 0 2.268830 5.362969 9.014393 25 6 0 1.328938 5.935825 8.172664 26 6 0 0.064168 9.648492 2.730733 27 6 0 1.180763 9.295837 1.972496 28 6 0 1.292583 9.728439 0.660361 29 6 0 0.325412 10.512469 0.051783 30 6 0 -0.793239 10.871530 0.796049 31 6 0 -0.902962 10.438555 2.106961 32 1 0 3.993763 11.848191 6.108824 33 1 0 0.841449 12.588983 3.495915 34 1 0 0.910507 7.991738 5.326741 35 1 0 -2.211842 8.971965 4.139200 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028058 6.773246 10.479549 38 1 0 0.624547 5.739781 11.976430 39 1 0 3.197547 4.971957 8.612792 40 1 0 1.520122 5.990036 7.106798 41 1 0 1.956571 8.684914 2.416843 42 1 0 0.447550 10.832048 -0.976959 43 1 0 -1.582528 11.482810 0.372537 44 1 0 -0.939798 11.085925 4.832631 45 1 0 -0.256293 10.108690 6.144612 46 1 0 -0.477093 6.499360 3.636594 47 1 0 -2.252753 6.509402 3.634599 48 1 0 -1.361436 7.422668 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437637 3.888980 5.596782 2.839467 0.000000 6 N 5.918188 5.188620 6.204054 3.084476 1.348400 7 N 7.623490 5.338847 5.635647 4.481764 2.190172 8 N 2.553851 5.260279 7.407543 2.764067 4.368706 9 N 9.343695 12.686289 13.152306 9.015061 10.156665 10 C 7.200610 5.852158 6.175062 4.054933 2.080287 11 C 6.592686 4.030839 5.232565 3.793907 1.345090 12 C 4.083430 3.011653 5.823215 2.419771 1.444009 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844876 3.002384 5.875033 2.436860 3.842296 15 C 3.713120 3.807956 5.596429 2.953836 5.048275 16 C 1.735385 4.222688 7.158878 2.932895 4.257997 17 C 1.713459 6.328856 9.522842 4.978927 5.913623 18 C 2.540978 6.344317 8.776013 4.075629 5.330352 19 C 8.184338 11.569832 12.251693 7.980689 9.156939 20 C 3.980199 7.628680 9.475719 4.753258 6.040096 21 C 4.696306 8.719662 10.832612 6.077264 7.038150 22 C 6.070202 9.945204 11.629843 6.963840 7.947100 23 C 6.760150 10.211672 11.211525 6.766888 7.989235 24 C 6.292577 9.302956 9.906606 5.608471 7.124714 25 C 4.977728 7.983194 8.967947 4.470117 6.101099 26 C 5.258973 2.373200 3.623438 2.355921 3.014537 27 C 6.417997 3.622421 2.346361 2.645976 3.656090 28 C 7.587221 4.076508 1.342097 4.031133 4.674183 29 C 7.832238 3.615248 2.350053 4.943554 5.149046 30 C 6.917969 2.342494 3.607040 4.794256 4.712978 31 C 5.597735 1.353304 4.065544 3.683142 3.682951 32 H 7.984186 6.927350 6.825346 4.780879 3.122298 33 H 6.780892 3.426224 5.023109 4.279749 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221729 35 H 2.841471 2.284076 6.223284 3.354713 4.114180 36 H 2.448494 7.238963 10.602543 6.042805 6.837498 37 H 4.420316 8.730409 11.362283 6.580482 7.292273 38 H 6.767611 10.808271 12.679078 7.986242 8.798287 39 H 7.118225 9.743054 9.745475 5.795150 7.449752 40 H 4.921010 7.362135 7.956808 3.617920 5.598861 41 H 6.556370 4.511176 2.589501 2.246676 3.767641 42 H 8.865999 4.503258 2.593943 5.987683 6.118059 43 H 7.358198 2.554325 4.507151 5.763672 5.444109 44 H 4.150896 2.310000 6.141867 3.358601 2.072826 45 H 3.490250 3.837737 6.765883 2.723381 2.041690 46 H 4.206330 4.649650 5.473409 2.616821 5.170677 47 H 3.463858 4.388757 6.571197 3.937273 5.953895 48 H 4.608616 3.471175 4.877804 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418954 0.000000 9 N 9.165237 11.245982 7.628087 0.000000 10 C 1.320725 1.357187 5.721048 9.932373 0.000000 11 C 2.201813 1.320710 5.656390 11.324928 2.084822 12 C 2.429451 3.599286 3.369590 10.038921 3.468087 13 C 3.296254 4.405666 2.967811 10.007298 4.286088 14 C 4.603639 5.889725 2.476342 10.045966 5.720848 15 C 5.732353 6.921329 3.169735 10.357151 6.773212 16 C 4.700307 6.420540 1.303961 8.888599 5.971330 17 C 6.012185 8.027283 2.305312 7.756420 7.328327 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230965 10.370654 6.482978 1.162281 9.083435 20 C 5.612496 7.850209 2.461056 5.390269 6.832285 21 C 6.527341 8.781640 3.730565 4.829838 7.703896 22 C 7.251739 9.502156 4.874922 3.508114 8.319211 23 C 7.175273 9.381409 5.086049 2.591316 8.147591 24 C 6.350450 8.512118 4.248104 3.509707 7.323546 25 C 5.516675 7.707560 2.867414 4.831875 6.624734 26 C 4.029917 4.367324 4.424533 11.343388 4.657603 27 C 4.405121 4.470040 5.182392 11.512818 4.780403 28 C 5.492104 5.049194 6.531704 12.827137 5.631180 29 C 6.183712 5.512577 7.205237 13.915920 6.307457 30 C 5.923191 5.425264 6.685441 13.785936 6.214375 31 C 4.914952 4.873029 5.359981 12.565629 5.439400 32 H 2.099875 2.149909 6.339071 9.630566 1.081780 33 H 3.230546 2.148194 6.152331 12.270757 3.145011 34 H 3.233824 5.008834 1.918665 8.161368 4.367766 35 H 5.082276 6.128908 3.320838 10.942391 6.139610 36 H 6.881001 8.917283 3.349076 7.712244 8.181614 37 H 6.897214 9.108640 4.071671 5.633648 8.099665 38 H 8.084198 10.316624 5.833858 3.489412 9.120630 39 H 6.609823 8.654895 4.888183 3.492787 7.460659 40 H 5.103440 7.185784 2.519620 5.646647 6.187441 41 H 4.193212 4.530803 4.925957 10.705738 4.579142 42 H 7.131762 6.238980 8.278718 14.917991 7.133579 43 H 6.719502 6.099586 7.446000 14.697896 6.984769 44 H 3.257111 3.959038 4.083496 10.970530 4.115810 45 H 2.513529 4.184655 2.758888 9.213844 3.743953 46 H 5.629802 6.947295 2.986557 9.629686 6.653500 47 H 6.630699 7.912297 3.468105 10.536603 7.734315 48 H 6.079520 6.931704 4.176628 11.319183 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204867 4.782275 4.812769 3.912264 4.670022 18 C 6.663252 4.379517 4.266003 3.667915 4.343602 19 C 10.363278 8.961947 8.923802 8.915196 9.256445 20 C 7.376893 5.359681 5.278816 4.930376 5.474306 21 C 8.370749 6.405248 6.525347 6.142857 6.763743 22 C 9.248907 7.484397 7.591491 7.340469 7.878833 23 C 9.245323 7.672715 7.624176 7.538423 7.927538 24 C 8.354831 6.826144 6.591791 6.594007 6.867160 25 C 7.378033 5.627177 5.336116 5.232287 5.557653 26 C 3.298282 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619928 3.662257 28 C 4.377257 4.721315 3.806759 4.767247 4.655937 29 C 4.688087 5.080356 4.350369 5.121803 5.095513 30 C 4.360859 4.392170 3.848246 4.420255 4.636860 31 C 3.670337 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577784 4.862016 5.900518 34 H 4.372480 2.655412 1.921994 2.478138 3.071393 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124353 5.740320 5.872069 4.948581 5.669576 37 H 8.617761 6.560531 6.818330 6.309488 7.041291 38 H 10.089383 8.347556 8.554468 8.272141 8.857637 39 H 8.600564 7.281810 6.932469 7.069979 7.209784 40 H 6.823125 5.136215 4.616760 4.606906 4.785993 41 H 3.998271 3.821014 2.723476 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172838 6.060029 43 H 5.011320 5.073068 4.697480 5.095206 5.350197 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058072 4.217813 2.780724 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026441 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751542 10.288325 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983549 8.547985 12.907240 9.543144 30 C 5.868356 8.212475 7.959490 12.726235 9.090408 31 C 4.526733 6.850625 6.606920 11.485194 7.761884 32 H 6.755059 7.924997 7.037808 8.875316 7.129677 33 H 5.723046 7.621169 7.213009 11.279473 8.074446 34 H 2.433735 4.182069 3.166858 7.099153 3.777698 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826273 2.738452 2.728262 4.581932 2.162283 38 H 6.863651 5.067398 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758838 6.901161 42 H 7.638100 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772838 8.661213 13.620064 9.866844 44 H 3.380945 5.136993 5.004853 9.877480 6.125029 45 H 2.551099 3.918059 3.530350 8.123075 4.475493 46 H 2.764023 4.794088 4.184387 8.566097 5.079599 47 H 2.689796 4.480944 4.392633 9.427244 5.577714 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033079 9.074311 9.028008 7.919004 6.708066 27 C 8.699076 9.606970 9.361170 8.138775 7.053631 28 C 10.081880 10.990150 10.720330 9.476299 8.415458 29 C 10.842414 11.850343 11.706963 10.517728 9.375577 30 C 10.324197 11.431950 11.451327 10.356722 9.125747 31 C 8.970247 10.101700 10.182173 9.139718 7.877100 32 H 7.909175 8.356785 8.081533 7.312717 6.805644 33 H 9.096080 10.058681 10.111656 9.203602 8.147032 34 H 5.108803 6.001968 5.846327 4.728027 3.535695 35 H 6.800749 8.070122 8.398168 7.541139 6.166369 36 H 2.928609 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251536 9.044781 8.667686 7.393273 6.409437 42 H 11.919867 12.916826 12.744681 11.534947 10.414675 43 H 11.054086 12.214051 12.316565 11.267967 10.004382 44 H 7.091781 8.249185 8.559223 7.780402 6.544197 45 H 5.418985 6.519027 6.815088 6.093747 4.902933 46 H 6.434925 7.421299 7.300132 6.144282 4.914799 47 H 6.773284 7.928650 8.083771 7.120477 5.809607 48 H 7.826721 8.928719 8.928245 7.816242 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615754 6.440145 7.206157 7.217675 33 H 3.136265 3.644277 4.052974 4.054658 3.593205 34 H 3.193804 3.608971 4.993718 5.875509 5.632329 35 H 2.760741 4.038474 4.995555 5.051514 4.098468 36 H 7.294992 8.308512 9.595730 10.023720 9.207850 37 H 8.336915 9.143976 10.513562 11.160285 10.517663 38 H 10.053604 10.631726 12.017033 12.847772 12.383290 39 H 8.141662 8.176606 9.460135 10.594211 10.575103 40 H 5.886769 6.115925 7.455466 8.464808 8.306996 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405413 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978566 4.044928 45 H 3.459631 4.486916 5.711446 6.133840 5.429306 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004870 4.723963 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479189 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999035 4.948874 0.000000 35 H 2.827375 7.117698 4.776947 3.481403 0.000000 36 H 7.848140 8.728331 8.546227 5.224234 5.204018 37 H 9.140589 8.371200 9.278415 5.638633 6.814377 38 H 11.037127 9.115541 10.903107 7.026481 8.939479 39 H 9.435237 7.361142 9.473790 5.014754 8.079269 40 H 7.117515 6.436834 7.552825 2.747188 5.623709 41 H 3.368710 5.271356 4.201148 3.168951 4.519356 42 H 3.389585 7.988523 4.821679 6.929526 6.058660 43 H 2.135534 8.008340 4.105456 6.553392 4.570353 44 H 2.801736 5.152644 2.686789 3.638924 2.562766 45 H 4.102392 4.592398 3.791106 2.551827 3.022912 46 H 4.247163 7.396652 6.232322 2.647494 3.061983 47 H 4.426495 8.581574 6.823094 3.881607 2.514063 48 H 3.065147 7.872433 5.721161 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306541 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206861 8.807366 10.091273 7.329110 5.426650 42 H 11.086757 12.243483 13.919512 11.570068 9.483809 43 H 9.718843 11.164189 13.134074 11.538723 9.227528 44 H 6.028014 7.105960 9.058824 8.293844 6.098453 45 H 4.823548 5.523811 7.339846 6.663854 4.587457 46 H 5.805567 6.870561 8.446505 6.371694 4.036161 47 H 5.371644 6.958651 8.857613 7.540020 5.153687 48 H 6.700745 8.106604 9.918249 8.081836 5.696880 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491010 6.396250 6.058946 4.762476 4.400701 47 H 4.892257 6.873382 5.985402 4.909551 4.820881 48 H 3.550007 5.132241 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898269717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000023 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000000231 0.000000012 2 9 0.000000179 0.000000534 0.000000344 3 9 0.000000225 0.000001003 0.000000271 4 8 0.000000048 0.000000100 -0.000000112 5 7 -0.000000186 -0.000000097 0.000000548 6 7 0.000000140 -0.000000091 0.000000832 7 7 0.000000002 0.000000055 0.000000907 8 7 0.000000062 -0.000000194 -0.000000335 9 7 -0.000000422 -0.000001275 -0.000000657 10 6 0.000000038 -0.000000163 0.000000423 11 6 0.000000319 0.000000369 0.000000761 12 6 0.000000340 -0.000000015 0.000000221 13 6 0.000000239 0.000000379 0.000000199 14 6 0.000000183 0.000000060 -0.000000127 15 6 -0.000000022 0.000000457 -0.000000296 16 6 -0.000000242 -0.000000010 -0.000000317 17 6 -0.000000165 -0.000000341 -0.000000518 18 6 -0.000000348 -0.000000487 0.000000099 19 6 -0.000000344 -0.000001130 -0.000000634 20 6 -0.000000213 -0.000000533 -0.000000434 21 6 -0.000000259 -0.000000827 -0.000000527 22 6 -0.000000193 -0.000001047 -0.000000547 23 6 -0.000000365 -0.000000936 -0.000000398 24 6 -0.000000331 -0.000000680 -0.000000522 25 6 -0.000000172 -0.000000541 -0.000000393 26 6 0.000000178 0.000000520 0.000000102 27 6 0.000000288 0.000000561 0.000000108 28 6 0.000000162 0.000000904 0.000000147 29 6 0.000000380 0.000000983 0.000000389 30 6 0.000000292 0.000000854 0.000000437 31 6 0.000000034 0.000000733 0.000000121 32 1 0.000000005 -0.000000220 0.000000777 33 1 0.000000166 0.000000395 0.000000773 34 1 -0.000000082 -0.000000026 0.000000116 35 1 0.000000111 0.000000410 -0.000000067 36 1 -0.000000135 -0.000000591 -0.000000438 37 1 -0.000000254 -0.000000869 -0.000000380 38 1 -0.000000345 -0.000001198 -0.000000510 39 1 -0.000000223 -0.000000671 -0.000000502 40 1 -0.000000130 -0.000000357 -0.000000449 41 1 0.000000097 0.000000561 0.000000139 42 1 0.000000357 0.000001182 0.000000452 43 1 0.000000292 0.000000986 0.000000463 44 1 0.000000089 0.000000167 0.000000376 45 1 -0.000000061 -0.000000063 0.000000359 46 1 0.000000082 0.000000388 -0.000000399 47 1 0.000000040 0.000000387 -0.000000500 48 1 0.000000121 0.000000606 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000466 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 0.000000063 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.68D-11 DEPred=-1.42D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.96514467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11217 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00001 0.00001 -3.10705 D13 0.04421 0.00000 0.00000 0.00001 0.00001 0.04422 D14 -1.57046 0.00000 0.00000 0.00002 0.00002 -1.57044 D15 2.56696 0.00000 0.00000 0.00002 0.00002 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00001 0.00001 -2.65787 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03480 0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 -0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01420 -0.00000 0.00000 -0.00001 -0.00001 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10116 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00001 -0.00001 3.08517 D61 -1.10253 -0.00000 0.00000 -0.00001 -0.00001 -1.10254 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77275 -0.00000 0.00000 -0.00001 -0.00001 -1.77276 D66 1.34190 -0.00000 0.00000 -0.00000 -0.00000 1.34190 D67 0.30123 -0.00000 0.00000 -0.00001 -0.00001 0.30122 D68 -2.86730 0.00000 0.00000 -0.00000 -0.00000 -2.86730 D69 -0.01273 0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D71 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D72 -0.02222 -0.00000 0.00000 -0.00000 -0.00000 -0.02223 D73 2.87533 -0.00000 0.00000 -0.00003 -0.00003 2.87531 D74 -0.26785 -0.00000 0.00000 -0.00003 -0.00003 -0.26788 D75 -0.28248 -0.00000 0.00000 -0.00003 -0.00003 -0.28251 D76 2.85752 -0.00000 0.00000 -0.00003 -0.00003 2.85749 D77 3.12958 0.00000 0.00000 -0.00000 -0.00000 3.12958 D78 -0.03083 -0.00000 0.00000 -0.00000 -0.00000 -0.03084 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11233 -0.00000 0.00000 -0.00000 -0.00000 3.11233 D81 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D82 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00735 0.00000 0.00000 0.00000 0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.425802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974933 6.691586 2 9 0 -2.003626 10.810987 2.800688 3 9 0 2.378689 9.373292 -0.043538 4 8 0 1.081968 8.428586 4.470359 5 7 0 1.113423 11.198614 5.093703 6 7 0 2.112955 10.926787 5.956971 7 7 0 2.706326 12.604628 4.562065 8 7 0 -0.487938 7.381311 6.489931 9 7 0 3.762718 4.214042 11.975186 10 6 0 3.041599 11.794649 5.598155 11 6 0 1.484715 12.195790 4.270872 12 6 0 -0.111031 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351453 8.339802 4.376191 15 6 0 -1.360906 7.115040 3.454435 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183347 7.278048 8.048581 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979418 4.694994 11.263832 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364940 10.059890 22 6 0 0.815823 5.791420 10.910033 23 6 0 2.015229 5.285474 10.389868 24 6 0 2.268811 5.362933 9.014386 25 6 0 1.328920 5.935790 8.172657 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972499 28 6 0 1.292591 9.728449 0.660365 29 6 0 0.325418 10.512476 0.051787 30 6 0 -0.793237 10.871530 0.796051 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993762 11.848189 6.108808 33 1 0 0.841421 12.589002 3.495939 34 1 0 0.910507 7.991734 5.326744 35 1 0 -2.211839 8.971959 4.139194 36 1 0 -2.733397 7.070415 8.955203 37 1 0 -1.028027 6.773309 10.479555 38 1 0 0.624576 5.739843 11.976437 39 1 0 3.197516 4.971893 8.612782 40 1 0 1.520091 5.989974 7.106787 41 1 0 1.956579 8.684924 2.416848 42 1 0 0.447558 10.832059 -0.976954 43 1 0 -1.582527 11.482808 0.372538 44 1 0 -0.939803 11.085916 4.832631 45 1 0 -0.256299 10.108684 6.144614 46 1 0 -0.477082 6.499360 3.636590 47 1 0 -2.252742 6.509392 3.634593 48 1 0 -1.361428 7.422664 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240817 4.790534 0.000000 5 N 5.437628 3.888981 5.596779 2.839472 0.000000 6 N 5.918186 5.188620 6.204036 3.084470 1.348401 7 N 7.623481 5.338843 5.635641 4.481772 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368709 9 N 9.343694 12.686285 13.152304 9.015055 10.156663 10 C 7.200606 5.852155 6.175040 4.054931 2.080286 11 C 6.592675 4.030837 5.232572 3.793920 1.345090 12 C 4.083422 3.011655 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878201 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713128 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522846 4.978925 5.913614 18 C 2.540977 6.344313 8.776017 4.075627 5.330349 19 C 8.184337 11.569828 12.251692 7.980683 9.156937 20 C 3.980199 7.628676 9.475721 4.753255 6.040093 21 C 4.696307 8.719647 10.832603 6.077250 7.038121 22 C 6.070202 9.945191 11.629835 6.963826 7.947075 23 C 6.760149 10.211667 11.211526 6.766884 7.989233 24 C 6.292575 9.302960 9.906616 5.608477 7.124736 25 C 4.977726 7.983199 8.967959 4.470126 6.101124 26 C 5.258973 2.373200 3.623438 2.355923 3.014537 27 C 6.418000 3.622422 2.346361 2.645978 3.656089 28 C 7.587223 4.076508 1.342097 4.031136 4.674181 29 C 7.832239 3.615248 2.350053 4.943556 5.149044 30 C 6.917967 2.342494 3.607040 4.794258 4.712977 31 C 5.597732 1.353304 4.065544 3.683144 3.682951 32 H 7.984184 6.927346 6.825316 4.780873 3.122297 33 H 6.780877 3.426223 5.023135 4.279769 2.135419 34 H 4.107566 4.777167 5.736217 0.976541 3.221733 35 H 2.841474 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238957 10.602547 6.042803 6.837488 37 H 4.420317 8.730386 11.362266 6.580460 7.292224 38 H 6.767612 10.808253 12.679063 7.986223 8.798249 39 H 7.118222 9.743066 9.745494 5.795165 7.449793 40 H 4.921007 7.362150 7.956832 3.617946 5.598913 41 H 6.556374 4.511176 2.589502 2.246678 3.767639 42 H 8.866000 4.503258 2.593942 5.987686 6.118057 43 H 7.358195 2.554325 4.507150 5.763674 5.444108 44 H 4.150886 2.310000 6.141864 3.358601 2.072824 45 H 3.490240 3.837737 6.765884 2.723384 2.041691 46 H 4.206340 4.649645 5.473413 2.616815 5.170675 47 H 3.463870 4.388756 6.571204 3.937270 5.953895 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429344 6.418959 0.000000 9 N 9.165237 11.245988 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932378 0.000000 11 C 2.201814 1.320710 5.656394 11.324930 2.084822 12 C 2.429452 3.599285 3.369589 10.038916 3.468086 13 C 3.296248 4.405666 2.967811 10.007293 4.286083 14 C 4.603637 5.889725 2.476341 10.045963 5.720845 15 C 5.732347 6.921329 3.169733 10.357147 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230965 10.370659 6.482976 1.162281 9.083439 20 C 5.612495 7.850210 2.461055 5.390268 6.832287 21 C 6.527314 8.781611 3.730562 4.829838 7.703870 22 C 7.251715 9.502131 4.874919 3.508114 8.319188 23 C 7.175273 9.381413 5.086048 2.591316 8.147595 24 C 6.350477 8.512152 4.248104 3.509706 7.323579 25 C 5.516704 7.707595 2.867415 4.831874 6.624769 26 C 4.029908 4.367322 4.424534 11.343384 4.657593 27 C 4.405106 4.470037 5.182395 11.512814 4.780387 28 C 5.492089 5.049189 6.531706 12.827134 5.631161 29 C 6.183699 5.512570 7.205238 13.915917 6.307441 30 C 5.923183 5.425258 6.685440 13.785932 6.214364 31 C 4.914946 4.873025 5.359980 12.565625 5.439393 32 H 2.099874 2.149909 6.339077 9.630574 1.081780 33 H 3.230547 2.148194 6.152336 12.270760 3.145010 34 H 3.233822 5.008841 1.918664 8.161363 4.367766 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880998 8.917274 3.349076 7.712242 8.181610 37 H 6.897167 9.108587 4.071665 5.633649 8.099616 38 H 8.084160 10.316583 5.833854 3.489413 9.120590 39 H 6.609869 8.654953 4.888186 3.492786 7.460716 40 H 5.103498 7.185848 2.519626 5.646646 6.187505 41 H 4.193194 4.530801 4.925960 10.705734 4.579124 42 H 7.131748 6.238971 8.278720 14.917988 7.133561 43 H 6.719496 6.099579 7.445999 14.697892 6.984759 44 H 3.257114 3.959034 4.083495 10.970526 4.115810 45 H 2.513537 4.184656 2.758889 9.213841 3.743959 46 H 5.629793 6.947294 2.986556 9.629681 6.653491 47 H 6.630695 7.912298 3.468102 10.536597 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363280 8.961942 8.923797 8.915193 9.256441 20 C 7.376891 5.359675 5.278812 4.930374 5.474305 21 C 8.370720 6.405223 6.525333 6.142852 6.763747 22 C 9.248882 7.484375 7.591478 7.340465 7.878835 23 C 9.245324 7.672709 7.624172 7.538420 7.927536 24 C 8.354859 6.826156 6.591797 6.594007 6.867152 25 C 7.378062 5.627192 5.336125 5.232288 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377264 4.721315 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095516 30 C 4.360861 4.392171 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615401 32 H 3.129561 4.454550 5.212137 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655411 1.921994 2.478137 3.071392 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872067 4.948583 5.669583 37 H 8.617709 6.560490 6.818307 6.309481 7.041299 38 H 10.089342 8.347525 8.554450 8.272135 8.857642 39 H 8.600613 7.281835 6.932483 7.069981 7.209773 40 H 6.823183 5.136250 4.616782 4.606910 4.785979 41 H 3.998280 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128240 5.434208 6.172840 6.060032 43 H 5.011319 5.073069 4.697481 5.095205 5.350196 44 H 2.725011 1.091360 2.188057 2.814060 4.224288 45 H 3.301220 1.091477 2.176544 2.730499 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524808 7.901938 11.858101 8.746118 29 C 6.573579 8.983549 8.547985 12.907237 9.543143 30 C 5.868355 8.212473 7.959488 12.726231 9.090406 31 C 4.526732 6.850622 6.606918 11.485190 7.761881 32 H 6.755061 7.924997 7.037812 8.875323 7.129682 33 H 5.723046 7.621155 7.213004 11.279475 8.074443 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863649 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050520 9.624705 13.925183 10.613749 43 H 6.513481 8.772834 8.661211 13.620060 9.866841 44 H 3.380942 5.136983 5.004847 9.877476 6.125023 45 H 2.551098 3.918048 3.530345 8.123072 4.475487 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427238 5.577712 48 H 3.434259 5.704086 5.399931 10.234575 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028005 7.919011 6.708075 27 C 8.699066 9.606960 9.361169 8.138783 7.053642 28 C 10.081870 10.990140 10.720329 9.476308 8.415469 29 C 10.842403 11.850332 11.706961 10.517736 9.375586 30 C 10.324185 11.431938 11.451324 10.356728 9.125755 31 C 8.970234 10.101688 10.182170 9.139724 7.877107 32 H 7.909151 8.356764 8.081540 7.312755 6.805683 33 H 9.096050 10.058656 10.111656 9.203628 8.147059 34 H 5.108789 6.001955 5.846322 4.728033 3.535704 35 H 6.800745 8.070119 8.398166 7.541140 6.166371 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251526 9.044771 8.667684 7.393283 6.409449 42 H 11.919856 12.916815 12.744679 11.534955 10.414684 43 H 11.054073 12.214039 12.316561 11.267973 10.004388 44 H 7.091757 8.249165 8.559219 7.780413 6.544210 45 H 5.418959 6.519005 6.815084 6.093762 4.902951 46 H 6.434931 7.421304 7.300130 6.144273 4.914790 47 H 6.773293 7.928656 8.083767 7.120462 5.809591 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615732 6.440120 7.206135 7.217660 33 H 3.136281 3.644300 4.052999 4.054677 3.593218 34 H 3.193806 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051512 4.098464 36 H 7.294991 8.308513 9.595732 10.023720 9.207848 37 H 8.336894 9.143957 10.513544 11.160266 10.517642 38 H 10.053587 10.631710 12.017017 12.847755 12.383273 39 H 8.141677 8.176623 9.460153 10.594227 10.575117 40 H 5.886790 6.115948 7.455489 8.464827 8.307013 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985166 4.922815 4.978563 4.044926 45 H 3.459633 4.486917 5.711447 6.133840 5.429306 46 H 3.321228 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827371 7.117694 4.776942 3.481402 0.000000 36 H 7.848137 8.728331 8.546209 5.224231 5.204021 37 H 9.140567 8.371153 9.278362 5.638611 6.814370 38 H 11.037109 9.115502 10.903066 7.026464 8.939475 39 H 9.435251 7.361204 9.473838 5.014768 8.079272 40 H 7.117533 6.436901 7.552880 2.747215 5.623713 41 H 3.368710 5.271331 4.201172 3.168955 4.519356 42 H 3.389584 7.988499 4.821696 6.929529 6.058658 43 H 2.135534 8.008327 4.105463 6.553393 4.570349 44 H 2.801735 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592405 3.791101 2.551828 3.022911 46 H 4.247159 7.396640 6.232333 2.647490 3.061983 47 H 4.426495 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872423 5.721174 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206864 8.807349 10.091258 7.329128 5.426676 42 H 11.086758 12.243464 13.919495 11.570084 9.483828 43 H 9.718840 11.164167 13.134055 11.538736 9.227544 44 H 6.028004 7.105921 9.058794 8.293867 6.098483 45 H 4.823537 5.523767 7.339814 6.663881 4.587496 46 H 5.805576 6.870572 8.446512 6.371680 4.036142 47 H 5.371654 6.958669 8.857625 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081827 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978336 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396251 6.058943 4.762471 4.400699 47 H 4.892262 6.873387 5.985403 4.909550 4.820881 48 H 3.550013 5.132246 4.546220 4.414332 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899957398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000022 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000000091 -0.000000450 2 9 0.000000131 0.000000573 0.000000307 3 9 0.000000298 0.000000936 0.000000241 4 8 0.000000028 0.000000212 0.000000152 5 7 0.000000268 0.000000150 0.000000541 6 7 -0.000000008 -0.000000197 0.000000254 7 7 0.000000267 0.000000090 0.000000886 8 7 -0.000000138 -0.000000161 -0.000000190 9 7 -0.000000372 -0.000001295 -0.000000625 10 6 0.000000103 0.000000043 0.000000940 11 6 0.000000038 0.000000092 0.000000670 12 6 -0.000000181 0.000000144 0.000000431 13 6 -0.000000073 0.000000087 0.000000024 14 6 -0.000000085 0.000000416 -0.000000105 15 6 0.000000118 0.000000376 -0.000000366 16 6 0.000000156 -0.000000013 -0.000000117 17 6 -0.000000170 -0.000000470 -0.000000197 18 6 -0.000000024 -0.000000306 -0.000000695 19 6 -0.000000367 -0.000001144 -0.000000554 20 6 -0.000000178 -0.000000647 -0.000000312 21 6 -0.000000270 -0.000000844 -0.000000309 22 6 -0.000000435 -0.000000984 -0.000000419 23 6 -0.000000235 -0.000000967 -0.000000619 24 6 -0.000000123 -0.000000738 -0.000000477 25 6 -0.000000179 -0.000000517 -0.000000494 26 6 0.000000117 0.000000509 0.000000303 27 6 0.000000085 0.000000679 0.000000227 28 6 0.000000314 0.000000840 0.000000355 29 6 0.000000207 0.000001006 0.000000365 30 6 0.000000261 0.000000916 0.000000316 31 6 0.000000382 0.000000574 0.000000424 32 1 0.000000072 -0.000000209 0.000000774 33 1 0.000000183 0.000000315 0.000000763 34 1 0.000000068 0.000000061 -0.000000276 35 1 0.000000029 0.000000210 0.000000004 36 1 -0.000000221 -0.000000546 -0.000000398 37 1 -0.000000265 -0.000000912 -0.000000396 38 1 -0.000000366 -0.000001214 -0.000000491 39 1 -0.000000236 -0.000000642 -0.000000548 40 1 -0.000000147 -0.000000314 -0.000000393 41 1 0.000000189 0.000000481 0.000000077 42 1 0.000000334 0.000001189 0.000000420 43 1 0.000000309 0.000000984 0.000000462 44 1 0.000000080 0.000000138 0.000000440 45 1 0.000000059 -0.000000154 0.000000205 46 1 -0.000000005 0.000000323 -0.000000418 47 1 0.000000031 0.000000415 -0.000000477 48 1 0.000000101 0.000000604 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000463 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 0.000000054 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 2.50D-11 DEPred=-1.43D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.78828730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 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D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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=-6.781737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974930 6.691586 2 9 0 -2.003625 10.810995 2.800689 3 9 0 2.378681 9.373280 -0.043541 4 8 0 1.081966 8.428588 4.470357 5 7 0 1.113429 11.198613 5.093700 6 7 0 2.112955 10.926789 5.956974 7 7 0 2.706337 12.604620 4.562062 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762720 4.214046 11.975188 10 6 0 3.041602 11.794648 5.598160 11 6 0 1.484727 12.195782 4.270864 12 6 0 -0.111029 10.433432 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339806 4.376193 15 6 0 -1.360912 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033493 7.768710 19 6 0 2.979419 4.694997 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114484 6.364920 10.059888 22 6 0 0.815813 5.791400 10.910031 23 6 0 2.015230 5.285476 10.389869 24 6 0 2.268823 5.362956 9.014391 25 6 0 1.328931 5.935812 8.172662 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972498 28 6 0 1.292586 9.728443 0.660363 29 6 0 0.325415 10.512472 0.051785 30 6 0 -0.793237 10.871531 0.796050 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993763 11.848189 6.108818 33 1 0 0.841438 12.588990 3.495925 34 1 0 0.910507 7.991736 5.326741 35 1 0 -2.211842 8.971962 4.139198 36 1 0 -2.733399 7.070410 8.955201 37 1 0 -1.028046 6.773270 10.479551 38 1 0 0.624559 5.739805 11.976433 39 1 0 3.197536 4.971934 8.612788 40 1 0 1.520111 5.990012 7.106794 41 1 0 1.956573 8.684917 2.416845 42 1 0 0.447554 10.832053 -0.976957 43 1 0 -1.582526 11.482811 0.372538 44 1 0 -0.939800 11.085922 4.832632 45 1 0 -0.256294 10.108687 6.144613 46 1 0 -0.477090 6.499360 3.636592 47 1 0 -2.252750 6.509399 3.634596 48 1 0 -1.361433 7.422667 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240817 4.790531 0.000000 5 N 5.437635 3.888981 5.596780 2.839469 0.000000 6 N 5.918189 5.188620 6.204045 3.084473 1.348401 7 N 7.623487 5.338845 5.635645 4.481767 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368706 9 N 9.343695 12.686288 13.152304 9.015059 10.156663 10 C 7.200610 5.852157 6.175052 4.054932 2.080287 11 C 6.592683 4.030838 5.232567 3.793911 1.345090 12 C 4.083428 3.011654 5.823214 2.419771 1.444008 13 C 4.031020 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713122 3.807956 5.596431 2.953836 5.048275 16 C 1.735386 4.222688 7.158879 2.932895 4.257997 17 C 1.713459 6.328855 9.522843 4.978926 5.913620 18 C 2.540977 6.344316 8.776013 4.075628 5.330351 19 C 8.184338 11.569831 12.251692 7.980687 9.156937 20 C 3.980199 7.628680 9.475719 4.753257 6.040095 21 C 4.696307 8.719657 10.832607 6.077259 7.038138 22 C 6.070202 9.945199 11.629839 6.963835 7.947090 23 C 6.760150 10.211670 11.211524 6.766887 7.989233 24 C 6.292576 9.302958 9.906608 5.608473 7.124721 25 C 4.977727 7.983197 8.967951 4.470121 6.101108 26 C 5.258973 2.373200 3.623438 2.355921 3.014536 27 C 6.417998 3.622422 2.346361 2.645976 3.656089 28 C 7.587221 4.076508 1.342097 4.031133 4.674181 29 C 7.832239 3.615248 2.350053 4.943554 5.149045 30 C 6.917969 2.342494 3.607040 4.794256 4.712977 31 C 5.597735 1.353304 4.065544 3.683143 3.682950 32 H 7.984186 6.927348 6.825333 4.780877 3.122297 33 H 6.780887 3.426223 5.023119 4.279756 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221730 35 H 2.841471 2.284076 6.223284 3.354712 4.114179 36 H 2.448494 7.238962 10.602544 6.042805 6.837495 37 H 4.420316 8.730401 11.362275 6.580474 7.292254 38 H 6.767612 10.808265 12.679071 7.986235 8.798272 39 H 7.118224 9.743060 9.745481 5.795156 7.449766 40 H 4.921009 7.362141 7.956816 3.617931 5.598880 41 H 6.556371 4.511176 2.589502 2.246676 3.767640 42 H 8.866000 4.503258 2.593942 5.987683 6.118057 43 H 7.358198 2.554325 4.507151 5.763672 5.444108 44 H 4.150893 2.310001 6.141867 3.358601 2.072825 45 H 3.490247 3.837738 6.765883 2.723381 2.041690 46 H 4.206332 4.649649 5.473411 2.616819 5.170676 47 H 3.463861 4.388757 6.571200 3.937272 5.953895 48 H 4.608618 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165236 11.245983 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932373 0.000000 11 C 2.201813 1.320710 5.656391 11.324927 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296251 4.405666 2.967810 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169735 10.357151 6.773210 16 C 4.700307 6.420541 1.303961 8.888598 5.971331 17 C 6.012185 8.027281 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230963 10.370654 6.482978 1.162281 9.083435 20 C 5.612495 7.850209 2.461056 5.390269 6.832285 21 C 6.527330 8.781628 3.730564 4.829838 7.703886 22 C 7.251728 9.502145 4.874921 3.508114 8.319201 23 C 7.175271 9.381409 5.086049 2.591316 8.147591 24 C 6.350459 8.512130 4.248104 3.509707 7.323557 25 C 5.516685 7.707573 2.867414 4.831875 6.624746 26 C 4.029913 4.367323 4.424533 11.343387 4.657599 27 C 4.405114 4.470039 5.182392 11.512816 4.780396 28 C 5.492097 5.049192 6.531704 12.827135 5.631172 29 C 6.183706 5.512574 7.205237 13.915919 6.307450 30 C 5.923187 5.425261 6.685441 13.785934 6.214370 31 C 4.914949 4.873027 5.359981 12.565627 5.439397 32 H 2.099875 2.149909 6.339072 9.630567 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233823 5.008836 1.918665 8.161366 4.367766 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.881001 8.917280 3.349076 7.712243 8.181613 37 H 6.897196 9.108619 4.071669 5.633649 8.099645 38 H 8.084182 10.316607 5.833856 3.489412 9.120613 39 H 6.609838 8.654916 4.888184 3.492787 7.460679 40 H 5.103461 7.185808 2.519622 5.646647 6.187464 41 H 4.193204 4.530803 4.925957 10.705736 4.579136 42 H 7.131755 6.238976 8.278718 14.917989 7.133571 43 H 6.719499 6.099583 7.446000 14.697894 6.984764 44 H 3.257113 3.959037 4.083495 10.970528 4.115810 45 H 2.513532 4.184655 2.758887 9.213841 3.743955 46 H 5.629799 6.947295 2.986557 9.629685 6.653497 47 H 6.630698 7.912298 3.468105 10.536602 7.734314 48 H 6.079518 6.931704 4.176627 11.319183 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782272 4.812768 3.912264 4.670023 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363277 8.961945 8.923800 8.915196 9.256445 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370737 6.405238 6.525342 6.142855 6.763745 22 C 9.248897 7.484388 7.591485 7.340468 7.878834 23 C 9.245322 7.672712 7.624174 7.538422 7.927538 24 C 8.354841 6.826148 6.591794 6.594007 6.867158 25 C 7.378043 5.627182 5.336119 5.232288 5.557650 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712755 3.581058 2.532266 3.619929 3.662258 28 C 4.377259 4.721315 3.806759 4.767248 4.655938 29 C 4.688088 5.080355 4.350369 5.121804 5.095514 30 C 4.360859 4.392170 3.848246 4.420256 4.636861 31 C 3.670338 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577788 4.862018 5.900522 34 H 4.372483 2.655412 1.921994 2.478138 3.071393 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669578 37 H 8.617741 6.560515 6.818321 6.309486 7.041294 38 H 10.089366 8.347543 8.554461 8.272139 8.857639 39 H 8.600582 7.281819 6.932474 7.069981 7.209781 40 H 6.823147 5.136228 4.616769 4.606908 4.785989 41 H 3.998275 3.821013 2.723475 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060030 43 H 5.011319 5.073069 4.697480 5.095206 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522920 7.366380 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543143 30 C 5.868356 8.212475 7.959489 12.726233 9.090407 31 C 4.526733 6.850624 6.606919 11.485193 7.761883 32 H 6.755060 7.924998 7.037809 8.875317 7.129678 33 H 5.723046 7.621164 7.213007 11.279473 8.074445 34 H 2.433736 4.182069 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758836 6.901160 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513483 8.772837 8.661212 13.620062 9.866844 44 H 3.380944 5.136989 5.004850 9.877477 6.125026 45 H 2.551099 3.918056 3.530348 8.123073 4.475490 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689797 4.480947 4.392634 9.427243 5.577714 48 H 3.434259 5.704082 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074306 9.028007 7.919007 6.708069 27 C 8.699072 9.606965 9.361169 8.138777 7.053635 28 C 10.081875 10.990146 10.720329 9.476302 8.415462 29 C 10.842409 11.850338 11.706962 10.517731 9.375580 30 C 10.324193 11.431946 11.451326 10.356724 9.125750 31 C 8.970242 10.101696 10.182172 9.139721 7.877103 32 H 7.909165 8.356776 8.081534 7.312730 6.805658 33 H 9.096068 10.058670 10.111655 9.203611 8.147042 34 H 5.108798 6.001963 5.846325 4.728030 3.535698 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928612 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667684 7.393276 6.409441 42 H 11.919862 12.916821 12.744680 11.534950 10.414678 43 H 11.054082 12.214047 12.316563 11.267970 10.004384 44 H 7.091771 8.249176 8.559220 7.780405 6.544201 45 H 5.418974 6.519017 6.815085 6.093751 4.902938 46 H 6.434928 7.421302 7.300132 6.144280 4.914797 47 H 6.773288 7.928653 8.083771 7.120473 5.809602 48 H 7.826723 8.928721 8.928245 7.816241 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615745 6.440135 7.206148 7.217668 33 H 3.136271 3.644285 4.052983 4.054665 3.593209 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995556 5.051514 4.098468 36 H 7.294991 8.308512 9.595730 10.023720 9.207850 37 H 8.336906 9.143968 10.513555 11.160278 10.517655 38 H 10.053597 10.631719 12.017026 12.847765 12.383283 39 H 8.141668 8.176612 9.460141 10.594217 10.575108 40 H 5.886777 6.115933 7.455474 8.464815 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133840 5.429306 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999034 4.948879 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848140 8.728332 8.546221 5.224233 5.204019 37 H 9.140581 8.371181 9.278394 5.638625 6.814374 38 H 11.037120 9.115525 10.903090 7.026475 8.939477 39 H 9.435243 7.361164 9.473808 5.014759 8.079270 40 H 7.117523 6.436858 7.552845 2.747199 5.623711 41 H 3.368710 5.271347 4.201158 3.168951 4.519356 42 H 3.389585 7.988513 4.821685 6.929527 6.058661 43 H 2.135534 8.008334 4.105458 6.553392 4.570353 44 H 2.801736 5.152645 2.686785 3.638924 2.562765 45 H 4.102393 4.592400 3.791104 2.551827 3.022913 46 H 4.247163 7.396648 6.232327 2.647493 3.061983 47 H 4.426495 8.581572 6.823097 3.881607 2.514064 48 H 3.065147 7.872429 5.721166 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206861 8.807359 10.091266 7.329116 5.426659 42 H 11.086758 12.243475 13.919505 11.570074 9.483816 43 H 9.718843 11.164181 13.134067 11.538728 9.227534 44 H 6.028010 7.105944 9.058811 8.293852 6.098464 45 H 4.823544 5.523793 7.339833 6.663863 4.587471 46 H 5.805569 6.870565 8.446508 6.371690 4.036155 47 H 5.371647 6.958658 8.857619 7.540014 5.153678 48 H 6.700747 8.106606 9.918251 8.081834 5.696877 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978338 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400701 47 H 4.892259 6.873384 5.985403 4.909551 4.820881 48 H 3.550009 5.132243 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899005007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2250 199. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000000179 -0.000000112 2 9 0.000000186 0.000000531 0.000000355 3 9 0.000000251 0.000000989 0.000000256 4 8 0.000000047 0.000000119 -0.000000028 5 7 -0.000000029 -0.000000031 0.000000559 6 7 0.000000051 -0.000000107 0.000000676 7 7 0.000000084 0.000000106 0.000000887 8 7 -0.000000018 -0.000000181 -0.000000315 9 7 -0.000000387 -0.000001301 -0.000000628 10 6 0.000000049 -0.000000147 0.000000547 11 6 0.000000204 0.000000264 0.000000754 12 6 0.000000222 0.000000029 0.000000268 13 6 0.000000167 0.000000315 0.000000127 14 6 0.000000143 0.000000135 -0.000000108 15 6 0.000000008 0.000000443 -0.000000314 16 6 -0.000000166 -0.000000022 -0.000000252 17 6 -0.000000176 -0.000000379 -0.000000432 18 6 -0.000000233 -0.000000441 -0.000000094 19 6 -0.000000512 -0.000001021 -0.000000758 20 6 -0.000000192 -0.000000562 -0.000000422 21 6 -0.000000248 -0.000000837 -0.000000436 22 6 -0.000000134 -0.000001075 -0.000000559 23 6 -0.000000277 -0.000000983 -0.000000411 24 6 -0.000000317 -0.000000705 -0.000000384 25 6 -0.000000149 -0.000000552 -0.000000409 26 6 0.000000138 0.000000528 0.000000128 27 6 0.000000236 0.000000595 0.000000136 28 6 0.000000192 0.000000882 0.000000205 29 6 0.000000352 0.000000992 0.000000369 30 6 0.000000273 0.000000872 0.000000419 31 6 0.000000125 0.000000670 0.000000202 32 1 0.000000032 -0.000000214 0.000000779 33 1 0.000000181 0.000000381 0.000000778 34 1 -0.000000058 -0.000000012 0.000000049 35 1 0.000000101 0.000000374 -0.000000061 36 1 -0.000000169 -0.000000586 -0.000000410 37 1 -0.000000269 -0.000000866 -0.000000384 38 1 -0.000000358 -0.000001187 -0.000000527 39 1 -0.000000254 -0.000000659 -0.000000523 40 1 -0.000000141 -0.000000353 -0.000000440 41 1 0.000000108 0.000000554 0.000000116 42 1 0.000000352 0.000001186 0.000000440 43 1 0.000000293 0.000000986 0.000000460 44 1 0.000000088 0.000000162 0.000000394 45 1 -0.000000028 -0.000000088 0.000000308 46 1 0.000000058 0.000000377 -0.000000406 47 1 0.000000041 0.000000393 -0.000000497 48 1 0.000000118 0.000000603 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000048 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= -9.55D-12 DEPred=-6.78D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.02060971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000019 0.000004 NO Predicted change in Energy=-1.075363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974933 6.691586 2 9 0 -2.003627 10.810985 2.800687 3 9 0 2.378692 9.373297 -0.043535 4 8 0 1.081968 8.428586 4.470359 5 7 0 1.113421 11.198614 5.093704 6 7 0 2.112955 10.926786 5.956969 7 7 0 2.706321 12.604632 4.562067 8 7 0 -0.487938 7.381309 6.489930 9 7 0 3.762717 4.214041 11.975185 10 6 0 3.041597 11.794651 5.598154 11 6 0 1.484710 12.195793 4.270875 12 6 0 -0.111032 10.433427 5.112742 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360904 7.115038 3.454434 16 6 0 -1.473503 7.892411 5.806009 17 6 0 -2.183346 7.278049 8.048581 18 6 0 -0.863626 7.033492 7.768709 19 6 0 2.979417 4.694993 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059891 22 6 0 0.815827 5.791430 10.910034 23 6 0 2.015229 5.285473 10.389868 24 6 0 2.268807 5.362922 9.014385 25 6 0 1.328916 5.935779 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660367 29 6 0 0.325420 10.512478 0.051788 30 6 0 -0.793236 10.871530 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993761 11.848190 6.108806 33 1 0 0.841414 12.589007 3.495945 34 1 0 0.910508 7.991733 5.326743 35 1 0 -2.211839 8.971956 4.139193 36 1 0 -2.733396 7.070417 8.955204 37 1 0 -1.028018 6.773328 10.479556 38 1 0 0.624585 5.739860 11.976439 39 1 0 3.197507 4.971874 8.612779 40 1 0 1.520083 5.989955 7.106784 41 1 0 1.956581 8.684926 2.416849 42 1 0 0.447561 10.832062 -0.976953 43 1 0 -1.582526 11.482807 0.372538 44 1 0 -0.939805 11.085914 4.832631 45 1 0 -0.256300 10.108683 6.144614 46 1 0 -0.477080 6.499358 3.636589 47 1 0 -2.252740 6.509390 3.634592 48 1 0 -1.361425 7.422662 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437626 3.888981 5.596777 2.839473 0.000000 6 N 5.918184 5.188619 6.204030 3.084468 1.348401 7 N 7.623478 5.338843 5.635640 4.481774 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368709 9 N 9.343694 12.686285 13.152304 9.015056 10.156664 10 C 7.200604 5.852154 6.175035 4.054930 2.080286 11 C 6.592672 4.030837 5.232573 3.793922 1.345090 12 C 4.083419 3.011655 5.823213 2.419772 1.444008 13 C 4.031018 2.882932 4.878200 1.401639 2.494345 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713130 3.807953 5.596437 2.953834 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328849 9.522847 4.978924 5.913612 18 C 2.540977 6.344312 8.776017 4.075627 5.330348 19 C 8.184336 11.569828 12.251692 7.980683 9.156938 20 C 3.980199 7.628676 9.475721 4.753255 6.040092 21 C 4.696307 8.719644 10.832600 6.077246 7.038114 22 C 6.070203 9.945188 11.629832 6.963823 7.947069 23 C 6.760149 10.211667 11.211526 6.766884 7.989233 24 C 6.292574 9.302963 9.906619 5.608481 7.124743 25 C 4.977725 7.983202 8.967963 4.470131 6.101132 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.418000 3.622422 2.346361 2.645978 3.656088 28 C 7.587224 4.076508 1.342097 4.031136 4.674180 29 C 7.832239 3.615248 2.350053 4.943556 5.149043 30 C 6.917967 2.342494 3.607040 4.794258 4.712976 31 C 5.597731 1.353304 4.065543 3.683144 3.682950 32 H 7.984183 6.927345 6.825309 4.780872 3.122297 33 H 6.780873 3.426223 5.023140 4.279773 2.135419 34 H 4.107566 4.777167 5.736216 0.976541 3.221733 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238956 10.602547 6.042802 6.837485 37 H 4.420317 8.730379 11.362261 6.580454 7.292210 38 H 6.767612 10.808248 12.679059 7.986218 8.798239 39 H 7.118222 9.743071 9.745500 5.795171 7.449806 40 H 4.921006 7.362156 7.956839 3.617955 5.598928 41 H 6.556374 4.511176 2.589502 2.246678 3.767638 42 H 8.866001 4.503258 2.593942 5.987686 6.118055 43 H 7.358194 2.554325 4.507151 5.763674 5.444107 44 H 4.150882 2.310000 6.141863 3.358601 2.072824 45 H 3.490237 3.837738 6.765883 2.723384 2.041691 46 H 4.206341 4.649645 5.473415 2.616815 5.170675 47 H 3.463872 4.388756 6.571206 3.937270 5.953896 48 H 4.608624 3.471172 4.877814 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418960 0.000000 9 N 9.165238 11.245991 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932381 0.000000 11 C 2.201814 1.320710 5.656395 11.324932 2.084822 12 C 2.429452 3.599285 3.369589 10.038916 3.468086 13 C 3.296247 4.405667 2.967811 10.007293 4.286083 14 C 4.603637 5.889725 2.476341 10.045962 5.720845 15 C 5.732346 6.921330 3.169733 10.357146 6.773206 16 C 4.700308 6.420541 1.303961 8.888597 5.971332 17 C 6.012181 8.027273 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230966 10.370662 6.482976 1.162281 9.083442 20 C 5.612495 7.850211 2.461055 5.390268 6.832287 21 C 6.527307 8.781603 3.730561 4.829838 7.703862 22 C 7.251708 9.502125 4.874919 3.508114 8.319181 23 C 7.175274 9.381415 5.086048 2.591316 8.147597 24 C 6.350486 8.512163 4.248105 3.509706 7.323590 25 C 5.516714 7.707606 2.867417 4.831874 6.624780 26 C 4.029905 4.367322 4.424534 11.343384 4.657591 27 C 4.405102 4.470037 5.182395 11.512814 4.780384 28 C 5.492084 5.049188 6.531706 12.827134 5.631157 29 C 6.183696 5.512569 7.205238 13.915917 6.307437 30 C 5.923180 5.425257 6.685440 13.785932 6.214361 31 C 4.914944 4.873024 5.359980 12.565625 5.439391 32 H 2.099874 2.149909 6.339078 9.630577 1.081780 33 H 3.230547 2.148194 6.152337 12.270762 3.145010 34 H 3.233821 5.008843 1.918664 8.161363 4.367767 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880996 8.917270 3.349076 7.712241 8.181608 37 H 6.897153 9.108572 4.071663 5.633649 8.099601 38 H 8.084149 10.316571 5.833853 3.489413 9.120578 39 H 6.609884 8.654972 4.888187 3.492785 7.460734 40 H 5.103515 7.185868 2.519627 5.646646 6.187524 41 H 4.193189 4.530802 4.925960 10.705734 4.579121 42 H 7.131744 6.238970 8.278720 14.917988 7.133557 43 H 6.719494 6.099578 7.445999 14.697892 6.984756 44 H 3.257115 3.959033 4.083494 10.970526 4.115810 45 H 2.513538 4.184656 2.758889 9.213841 3.743959 46 H 5.629791 6.947295 2.986555 9.629680 6.653491 47 H 6.630694 7.912299 3.468101 10.536596 7.734311 48 H 6.079512 6.931705 4.176626 11.319179 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375487 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880320 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519399 1.503142 2.479292 17 C 7.204853 4.782264 4.812766 3.912265 4.670029 18 C 6.663248 4.379511 4.266000 3.667915 4.343605 19 C 10.363282 8.961942 8.923797 8.915193 9.256441 20 C 7.376891 5.359674 5.278812 4.930374 5.474306 21 C 8.370712 6.405217 6.525329 6.142851 6.763749 22 C 9.248876 7.484370 7.591475 7.340464 7.878836 23 C 9.245326 7.672709 7.624172 7.538420 7.927535 24 C 8.354869 6.826161 6.591801 6.594008 6.867151 25 C 7.378072 5.627198 5.336128 5.232289 5.557643 26 C 3.298289 2.514117 1.523572 2.534599 2.995491 27 C 3.712762 3.581058 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806760 4.767250 4.655942 29 C 4.688091 5.080355 4.350369 5.121805 5.095517 30 C 4.360861 4.392170 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212136 6.624354 7.623703 33 H 1.081186 2.857921 3.577797 4.862021 5.900531 34 H 4.372492 2.655411 1.921994 2.478138 3.071391 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124336 5.740309 5.872066 4.948583 5.669585 37 H 8.617695 6.560479 6.818300 6.309479 7.041301 38 H 10.089331 8.347517 8.554445 8.272134 8.857643 39 H 8.600629 7.281844 6.932489 7.069983 7.209770 40 H 6.823200 5.136262 4.616790 4.606912 4.785975 41 H 3.998282 3.821011 2.723475 3.860209 3.814032 42 H 5.520429 6.128240 5.434208 6.172840 6.060033 43 H 5.011319 5.073069 4.697481 5.095205 5.350197 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058078 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288321 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524808 7.901938 11.858101 8.746118 29 C 6.573579 8.983549 8.547985 12.907237 9.543143 30 C 5.868355 8.212473 7.959488 12.726231 9.090405 31 C 4.526732 6.850621 6.606917 11.485190 7.761880 32 H 6.755061 7.924996 7.037811 8.875326 7.129683 33 H 5.723046 7.621151 7.213003 11.279476 8.074443 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050520 9.624705 13.925183 10.613749 43 H 6.513481 8.772833 8.661210 13.620060 9.866841 44 H 3.380941 5.136980 5.004846 9.877475 6.125022 45 H 2.551097 3.918045 3.530343 8.123072 4.475486 46 H 2.764025 4.794098 4.184391 8.566092 5.079600 47 H 2.689797 4.480955 4.392636 9.427237 5.577713 48 H 3.434260 5.704087 5.399931 10.234574 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074296 9.028005 7.919014 6.708079 27 C 8.699063 9.606957 9.361169 8.138787 7.053646 28 C 10.081867 10.990138 10.720329 9.476311 8.415472 29 C 10.842400 11.850329 11.706961 10.517739 9.375589 30 C 10.324182 11.431936 11.451324 10.356731 9.125758 31 C 8.970231 10.101686 10.182170 9.139727 7.877111 32 H 7.909143 8.356757 8.081542 7.312767 6.805694 33 H 9.096042 10.058649 10.111658 9.203637 8.147068 34 H 5.108786 6.001952 5.846322 4.728036 3.535708 35 H 6.800744 8.070118 8.398166 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251523 9.044768 8.667684 7.393286 6.409453 42 H 11.919853 12.916813 12.744679 11.534958 10.414687 43 H 11.054070 12.214037 12.316561 11.267976 10.004391 44 H 7.091751 8.249160 8.559218 7.780418 6.544215 45 H 5.418952 6.518999 6.815084 6.093767 4.902957 46 H 6.434933 7.421305 7.300130 6.144271 4.914788 47 H 6.773296 7.928659 8.083766 7.120459 5.809588 48 H 7.826725 8.928722 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615728 6.440115 7.206131 7.217656 33 H 3.136285 3.644306 4.053004 4.054681 3.593220 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760740 4.038474 4.995555 5.051512 4.098465 36 H 7.294990 8.308513 9.595732 10.023720 9.207848 37 H 8.336887 9.143952 10.513538 11.160260 10.517636 38 H 10.053582 10.631706 12.017013 12.847751 12.383268 39 H 8.141683 8.176629 9.460159 10.594232 10.575122 40 H 5.886797 6.115956 7.455495 8.464834 8.307020 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985166 4.922814 4.978563 4.044926 45 H 3.459633 4.486916 5.711446 6.133840 5.429306 46 H 3.321229 3.652123 4.734627 5.440583 5.223457 47 H 4.004872 4.723969 5.637177 5.958868 5.405158 48 H 2.663114 3.187380 3.925211 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999033 4.948891 0.000000 35 H 2.827371 7.117694 4.776943 3.481403 0.000000 36 H 7.848137 8.728330 8.546205 5.224230 5.204021 37 H 9.140561 8.371138 9.278347 5.638606 6.814368 38 H 11.037105 9.115490 10.903055 7.026460 8.939473 39 H 9.435256 7.361224 9.473853 5.014773 8.079274 40 H 7.117540 6.436921 7.552896 2.747225 5.623715 41 H 3.368710 5.271326 4.201177 3.168954 4.519357 42 H 3.389584 7.988494 4.821700 6.929529 6.058659 43 H 2.135534 8.008324 4.105464 6.553393 4.570349 44 H 2.801735 5.152646 2.686775 3.638923 2.562762 45 H 4.102393 4.592405 3.791100 2.551828 3.022912 46 H 4.247160 7.396639 6.232337 2.647490 3.061983 47 H 4.426495 8.581567 6.823105 3.881604 2.514066 48 H 3.065146 7.872421 5.721178 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807343 10.091253 7.329134 5.426683 42 H 11.086758 12.243458 13.919491 11.570090 9.483834 43 H 9.718839 11.164161 13.134051 11.538741 9.227550 44 H 6.028001 7.105909 9.058786 8.293875 6.098493 45 H 4.823534 5.523754 7.339806 6.663890 4.587507 46 H 5.805578 6.870574 8.446514 6.371677 4.036137 47 H 5.371657 6.958674 8.857629 7.539993 5.153652 48 H 6.700753 8.106611 9.918254 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978335 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491014 6.396253 6.058944 4.762471 4.400699 47 H 4.892263 6.873388 5.985404 4.909549 4.820881 48 H 3.550014 5.132247 4.546221 4.414332 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900262190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2792 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 -0.000000084 -0.000000462 2 9 0.000000179 0.000000555 0.000000289 3 9 0.000000294 0.000000936 0.000000239 4 8 0.000000056 0.000000241 0.000000087 5 7 0.000000294 0.000000186 0.000000471 6 7 -0.000000046 -0.000000212 0.000000306 7 7 0.000000200 0.000000122 0.000000821 8 7 -0.000000116 -0.000000206 -0.000000093 9 7 -0.000000362 -0.000001303 -0.000000616 10 6 0.000000135 0.000000018 0.000000956 11 6 0.000000051 0.000000079 0.000000699 12 6 -0.000000202 0.000000153 0.000000417 13 6 -0.000000051 0.000000117 0.000000053 14 6 -0.000000061 0.000000393 -0.000000116 15 6 0.000000122 0.000000370 -0.000000368 16 6 0.000000043 0.000000021 -0.000000147 17 6 -0.000000071 -0.000000498 -0.000000208 18 6 -0.000000014 -0.000000319 -0.000000624 19 6 -0.000000319 -0.000001168 -0.000000510 20 6 -0.000000191 -0.000000627 -0.000000391 21 6 -0.000000261 -0.000000839 -0.000000361 22 6 -0.000000462 -0.000000970 -0.000000409 23 6 -0.000000261 -0.000000953 -0.000000646 24 6 -0.000000149 -0.000000721 -0.000000528 25 6 -0.000000238 -0.000000496 -0.000000450 26 6 0.000000122 0.000000498 0.000000298 27 6 0.000000120 0.000000664 0.000000214 28 6 0.000000317 0.000000835 0.000000355 29 6 0.000000215 0.000001010 0.000000359 30 6 0.000000260 0.000000917 0.000000322 31 6 0.000000275 0.000000618 0.000000440 32 1 0.000000089 -0.000000206 0.000000779 33 1 0.000000211 0.000000299 0.000000789 34 1 0.000000045 0.000000024 -0.000000207 35 1 0.000000023 0.000000225 -0.000000001 36 1 -0.000000225 -0.000000543 -0.000000417 37 1 -0.000000271 -0.000000915 -0.000000385 38 1 -0.000000369 -0.000001219 -0.000000484 39 1 -0.000000220 -0.000000645 -0.000000550 40 1 -0.000000134 -0.000000318 -0.000000390 41 1 0.000000181 0.000000482 0.000000076 42 1 0.000000334 0.000001186 0.000000422 43 1 0.000000313 0.000000981 0.000000462 44 1 0.000000083 0.000000129 0.000000449 45 1 0.000000067 -0.000000168 0.000000202 46 1 0.000000001 0.000000325 -0.000000415 47 1 0.000000023 0.000000413 -0.000000473 48 1 0.000000101 0.000000614 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000050 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 3.09D-11 DEPred=-1.08D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.70895818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.177370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003625 10.810994 2.800689 3 9 0 2.378683 9.373283 -0.043540 4 8 0 1.081967 8.428588 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112955 10.926789 5.956973 7 7 0 2.706334 12.604623 4.562062 8 7 0 -0.487937 7.381314 6.489933 9 7 0 3.762718 4.214044 11.975188 10 6 0 3.041601 11.794650 5.598159 11 6 0 1.484724 12.195784 4.270865 12 6 0 -0.111029 10.433431 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892415 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694995 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364926 10.059889 22 6 0 0.815816 5.791406 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268820 5.362949 9.014390 25 6 0 1.328928 5.935805 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972498 28 6 0 1.292587 9.728444 0.660364 29 6 0 0.325416 10.512473 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993762 11.848191 6.108816 33 1 0 0.841434 12.588992 3.495927 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070411 8.955201 37 1 0 -1.028041 6.773281 10.479552 38 1 0 0.624563 5.739816 11.976434 39 1 0 3.197530 4.971921 8.612787 40 1 0 1.520105 5.990000 7.106792 41 1 0 1.956574 8.684918 2.416845 42 1 0 0.447555 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372538 44 1 0 -0.939801 11.085920 4.832633 45 1 0 -0.256294 10.108686 6.144613 46 1 0 -0.477089 6.499359 3.636592 47 1 0 -2.252748 6.509397 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437633 3.888980 5.596779 2.839469 0.000000 6 N 5.918188 5.188619 6.204043 3.084473 1.348401 7 N 7.623486 5.338844 5.635645 4.481768 2.190172 8 N 2.553851 5.260279 7.407544 2.764067 4.368707 9 N 9.343695 12.686288 13.152305 9.015060 10.156664 10 C 7.200609 5.852156 6.175051 4.054932 2.080287 11 C 6.592681 4.030836 5.232568 3.793913 1.345090 12 C 4.083426 3.011654 5.823214 2.419771 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713123 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978926 5.913619 18 C 2.540977 6.344315 8.776014 4.075628 5.330351 19 C 8.184338 11.569831 12.251693 7.980687 9.156939 20 C 3.980199 7.628679 9.475719 4.753257 6.040095 21 C 4.696307 8.719654 10.832606 6.077257 7.038134 22 C 6.070202 9.945197 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211525 6.766887 7.989234 24 C 6.292576 9.302960 9.906611 5.608476 7.124726 25 C 4.977727 7.983198 8.967954 4.470124 6.101114 26 C 5.258973 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622422 2.346361 2.645976 3.656088 28 C 7.587221 4.076508 1.342097 4.031134 4.674181 29 C 7.832239 3.615248 2.350053 4.943554 5.149044 30 C 6.917968 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065544 3.683143 3.682949 32 H 7.984186 6.927347 6.825331 4.780877 3.122297 33 H 6.780884 3.426222 5.023122 4.279758 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837493 37 H 4.420316 8.730396 11.362272 6.580470 7.292246 38 H 6.767612 10.808261 12.679069 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795160 7.449775 40 H 4.921008 7.362145 7.956821 3.617937 5.598890 41 H 6.556371 4.511176 2.589501 2.246676 3.767640 42 H 8.865999 4.503258 2.593942 5.987683 6.118056 43 H 7.358197 2.554325 4.507151 5.763672 5.444107 44 H 4.150890 2.310000 6.141867 3.358601 2.072825 45 H 3.490246 3.837738 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473412 2.616819 5.170677 47 H 3.463862 4.388757 6.571200 3.937272 5.953895 48 H 4.608619 3.471175 4.877807 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165238 11.245986 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932376 0.000000 11 C 2.201813 1.320710 5.656392 11.324929 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296251 4.405667 2.967810 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169735 10.357150 6.773210 16 C 4.700308 6.420541 1.303961 8.888598 5.971331 17 C 6.012184 8.027279 2.305312 7.756420 7.328326 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230965 10.370657 6.482977 1.162281 9.083438 20 C 5.612496 7.850210 2.461056 5.390269 6.832286 21 C 6.527326 8.781624 3.730563 4.829838 7.703882 22 C 7.251726 9.502142 4.874921 3.508114 8.319198 23 C 7.175273 9.381412 5.086049 2.591316 8.147594 24 C 6.350466 8.512138 4.248105 3.509707 7.323565 25 C 5.516692 7.707581 2.867415 4.831875 6.624754 26 C 4.029911 4.367323 4.424533 11.343387 4.657598 27 C 4.405112 4.470039 5.182393 11.512817 4.780395 28 C 5.492095 5.049192 6.531704 12.827136 5.631170 29 C 6.183704 5.512573 7.205237 13.915919 6.307448 30 C 5.923185 5.425260 6.685441 13.785935 6.214368 31 C 4.914947 4.873026 5.359981 12.565627 5.439396 32 H 2.099875 2.149909 6.339074 9.630571 1.081780 33 H 3.230546 2.148194 6.152333 12.270759 3.145011 34 H 3.233823 5.008838 1.918665 8.161367 4.367767 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.881000 8.917279 3.349076 7.712242 8.181613 37 H 6.897188 9.108610 4.071668 5.633649 8.099637 38 H 8.084176 10.316601 5.833856 3.489412 9.120607 39 H 6.609849 8.654928 4.888185 3.492787 7.460692 40 H 5.103473 7.185821 2.519623 5.646647 6.187478 41 H 4.193202 4.530804 4.925957 10.705736 4.579135 42 H 7.131753 6.238975 8.278719 14.917990 7.133569 43 H 6.719498 6.099581 7.446000 14.697894 6.984762 44 H 3.257113 3.959036 4.083495 10.970527 4.115810 45 H 2.513532 4.184655 2.758887 9.213841 3.743955 46 H 5.629799 6.947296 2.986556 9.629684 6.653498 47 H 6.630697 7.912298 3.468105 10.536602 7.734314 48 H 6.079517 6.931705 4.176627 11.319182 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782270 4.812768 3.912264 4.670024 18 C 6.663250 4.379514 4.266002 3.667915 4.343603 19 C 10.363279 8.961945 8.923800 8.915195 9.256444 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370733 6.405234 6.525340 6.142855 6.763746 22 C 9.248894 7.484385 7.591484 7.340467 7.878835 23 C 9.245324 7.672712 7.624174 7.538422 7.927538 24 C 8.354847 6.826151 6.591796 6.594008 6.867157 25 C 7.378050 5.627186 5.336122 5.232288 5.557649 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581058 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372485 2.655412 1.921994 2.478138 3.071393 35 H 4.906625 2.738083 2.167709 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617732 6.560507 6.818317 6.309484 7.041295 38 H 10.089360 8.347538 8.554458 8.272138 8.857640 39 H 8.600592 7.281825 6.932478 7.069981 7.209779 40 H 6.823158 5.136235 4.616774 4.606909 4.785986 41 H 3.998276 3.821013 2.723475 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011318 5.073069 4.697480 5.095206 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232394 6.549337 10.522920 7.366380 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543143 30 C 5.868356 8.212474 7.959489 12.726234 9.090407 31 C 4.526733 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924998 7.037810 8.875320 7.129680 33 H 5.723046 7.621162 7.213007 11.279474 8.074445 34 H 2.433736 4.182069 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380943 5.136987 5.004849 9.877477 6.125025 45 H 2.551098 3.918054 3.530347 8.123072 4.475489 46 H 2.764024 4.794091 4.184388 8.566096 5.079600 47 H 2.689797 4.480948 4.392635 9.427243 5.577714 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074304 9.028007 7.919009 6.708072 27 C 8.699070 9.606964 9.361170 8.138780 7.053638 28 C 10.081874 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375583 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970240 10.101694 10.182172 9.139723 7.877105 32 H 7.909161 8.356773 8.081537 7.312739 6.805667 33 H 9.096064 10.058667 10.111656 9.203617 8.147048 34 H 5.108796 6.001962 5.846325 4.728032 3.535701 35 H 6.800746 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044775 8.667685 7.393279 6.409444 42 H 11.919861 12.916820 12.744680 11.534953 10.414680 43 H 11.054079 12.214045 12.316563 11.267971 10.004386 44 H 7.091766 8.249173 8.559220 7.780408 6.544204 45 H 5.418970 6.519014 6.815085 6.093754 4.902942 46 H 6.434928 7.421302 7.300132 6.144278 4.914795 47 H 6.773290 7.928655 8.083771 7.120471 5.809600 48 H 7.826723 8.928721 8.928245 7.816240 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629548 5.615743 6.440132 7.206145 7.217666 33 H 3.136272 3.644288 4.052986 4.054666 3.593210 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051514 4.098468 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336902 9.143965 10.513551 11.160274 10.517651 38 H 10.053595 10.631717 12.017024 12.847762 12.383281 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886782 6.115938 7.455479 8.464819 8.307007 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925207 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479183 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999035 4.948881 0.000000 35 H 2.827375 7.117698 4.776945 3.481403 0.000000 36 H 7.848139 8.728332 8.546218 5.224233 5.204019 37 H 9.140576 8.371173 9.278386 5.638622 6.814373 38 H 11.037117 9.115519 10.903084 7.026473 8.939476 39 H 9.435246 7.361178 9.473817 5.014763 8.079271 40 H 7.117527 6.436873 7.552856 2.747205 5.623712 41 H 3.368710 5.271345 4.201161 3.168951 4.519356 42 H 3.389585 7.988510 4.821686 6.929527 6.058660 43 H 2.135534 8.008332 4.105457 6.553392 4.570353 44 H 2.801736 5.152645 2.686784 3.638924 2.562765 45 H 4.102392 4.592400 3.791104 2.551827 3.022913 46 H 4.247163 7.396648 6.232329 2.647492 3.061983 47 H 4.426496 8.581572 6.823098 3.881607 2.514063 48 H 3.065147 7.872428 5.721167 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807356 10.091264 7.329121 5.426664 42 H 11.086757 12.243472 13.919502 11.570078 9.483820 43 H 9.718842 11.164177 13.134064 11.538731 9.227538 44 H 6.028008 7.105936 9.058806 8.293857 6.098470 45 H 4.823543 5.523785 7.339827 6.663868 4.587478 46 H 5.805570 6.870566 8.446509 6.371688 4.036152 47 H 5.371649 6.958662 8.857621 7.540010 5.153673 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978338 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396253 6.058947 4.762474 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820881 48 H 3.550009 5.132244 4.546221 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899104652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000000212 -0.000000046 2 9 0.000000187 0.000000532 0.000000348 3 9 0.000000233 0.000000996 0.000000267 4 8 0.000000074 0.000000135 -0.000000093 5 7 -0.000000116 -0.000000030 0.000000496 6 7 0.000000119 -0.000000125 0.000000779 7 7 0.000000021 0.000000052 0.000000909 8 7 0.000000112 -0.000000208 -0.000000317 9 7 -0.000000435 -0.000001271 -0.000000671 10 6 0.000000059 -0.000000111 0.000000484 11 6 0.000000310 0.000000330 0.000000756 12 6 0.000000226 -0.000000001 0.000000250 13 6 0.000000193 0.000000339 0.000000163 14 6 0.000000172 0.000000106 -0.000000142 15 6 0.000000001 0.000000436 -0.000000315 16 6 -0.000000311 0.000000021 -0.000000300 17 6 -0.000000169 -0.000000361 -0.000000476 18 6 -0.000000352 -0.000000456 0.000000020 19 6 -0.000000286 -0.000001161 -0.000000560 20 6 -0.000000194 -0.000000550 -0.000000424 21 6 -0.000000257 -0.000000828 -0.000000484 22 6 -0.000000260 -0.000001018 -0.000000527 23 6 -0.000000366 -0.000000931 -0.000000466 24 6 -0.000000295 -0.000000694 -0.000000526 25 6 -0.000000179 -0.000000535 -0.000000405 26 6 0.000000153 0.000000516 0.000000126 27 6 0.000000265 0.000000584 0.000000115 28 6 0.000000182 0.000000890 0.000000184 29 6 0.000000357 0.000000983 0.000000388 30 6 0.000000297 0.000000862 0.000000404 31 6 0.000000068 0.000000707 0.000000184 32 1 0.000000013 -0.000000222 0.000000778 33 1 0.000000170 0.000000376 0.000000776 34 1 -0.000000080 -0.000000030 0.000000098 35 1 0.000000095 0.000000384 -0.000000056 36 1 -0.000000148 -0.000000579 -0.000000444 37 1 -0.000000252 -0.000000876 -0.000000381 38 1 -0.000000345 -0.000001199 -0.000000501 39 1 -0.000000222 -0.000000673 -0.000000514 40 1 -0.000000128 -0.000000358 -0.000000448 41 1 0.000000106 0.000000553 0.000000129 42 1 0.000000351 0.000001183 0.000000448 43 1 0.000000293 0.000000986 0.000000462 44 1 0.000000084 0.000000170 0.000000392 45 1 -0.000000029 -0.000000097 0.000000336 46 1 0.000000068 0.000000378 -0.000000401 47 1 0.000000036 0.000000393 -0.000000494 48 1 0.000000118 0.000000610 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000462 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 0.000000051 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= 1.55D-11 DEPred=-8.18D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.18649287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65787 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000018 0.000004 NO Predicted change in Energy=-1.007640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691586 2 9 0 -2.003627 10.810984 2.800687 3 9 0 2.378694 9.373298 -0.043534 4 8 0 1.081969 8.428586 4.470359 5 7 0 1.113420 11.198615 5.093703 6 7 0 2.112954 10.926787 5.956967 7 7 0 2.706317 12.604635 4.562066 8 7 0 -0.487938 7.381308 6.489930 9 7 0 3.762716 4.214037 11.975185 10 6 0 3.041595 11.794654 5.598153 11 6 0 1.484707 12.195795 4.270875 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454434 16 6 0 -1.473503 7.892411 5.806008 17 6 0 -2.183345 7.278051 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979416 4.694990 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114467 6.364954 10.059892 22 6 0 0.815829 5.791433 10.910034 23 6 0 2.015228 5.285471 10.389868 24 6 0 2.268804 5.362916 9.014384 25 6 0 1.328913 5.935774 8.172655 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180772 9.295846 1.972500 28 6 0 1.292595 9.728453 0.660367 29 6 0 0.325421 10.512479 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993760 11.848194 6.108804 33 1 0 0.841410 12.589009 3.495946 34 1 0 0.910508 7.991733 5.326743 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733395 7.070420 8.955204 37 1 0 -1.028014 6.773335 10.479557 38 1 0 0.624588 5.739867 11.976440 39 1 0 3.197503 4.971864 8.612778 40 1 0 1.520079 5.989947 7.106783 41 1 0 1.956583 8.684927 2.416850 42 1 0 0.447562 10.832063 -0.976953 43 1 0 -1.582526 11.482807 0.372538 44 1 0 -0.939806 11.085913 4.832632 45 1 0 -0.256300 10.108682 6.144615 46 1 0 -0.477078 6.499358 3.636590 47 1 0 -2.252737 6.509388 3.634591 48 1 0 -1.361423 7.422660 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437624 3.888980 5.596777 2.839473 0.000000 6 N 5.918183 5.188619 6.204028 3.084468 1.348401 7 N 7.623476 5.338841 5.635640 4.481775 2.190172 8 N 2.553851 5.260277 7.407548 2.764067 4.368710 9 N 9.343694 12.686285 13.152304 9.015056 10.156667 10 C 7.200603 5.852153 6.175033 4.054931 2.080286 11 C 6.592669 4.030835 5.232574 3.793924 1.345091 12 C 4.083417 3.011655 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713131 3.807953 5.596437 2.953833 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328848 9.522847 4.978924 5.913610 18 C 2.540977 6.344312 8.776017 4.075627 5.330348 19 C 8.184337 11.569828 12.251692 7.980684 9.156941 20 C 3.980199 7.628675 9.475721 4.753255 6.040093 21 C 4.696307 8.719643 10.832599 6.077245 7.038112 22 C 6.070203 9.945187 11.629831 6.963822 7.947068 23 C 6.760149 10.211667 11.211526 6.766884 7.989235 24 C 6.292574 9.302964 9.906621 5.608482 7.124748 25 C 4.977725 7.983204 8.967964 4.470133 6.101137 26 C 5.258972 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656087 28 C 7.587223 4.076509 1.342097 4.031136 4.674179 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917966 2.342494 3.607040 4.794258 4.712975 31 C 5.597731 1.353304 4.065543 3.683144 3.682950 32 H 7.984182 6.927344 6.825307 4.780873 3.122297 33 H 6.780870 3.426222 5.023142 4.279774 2.135419 34 H 4.107565 4.777167 5.736216 0.976541 3.221735 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238955 10.602547 6.042802 6.837483 37 H 4.420318 8.730377 11.362259 6.580452 7.292206 38 H 6.767613 10.808247 12.679058 7.986217 8.798236 39 H 7.118221 9.743073 9.745502 5.795174 7.449813 40 H 4.921005 7.362158 7.956841 3.617959 5.598936 41 H 6.556374 4.511176 2.589502 2.246678 3.767638 42 H 8.866000 4.503258 2.593942 5.987686 6.118054 43 H 7.358193 2.554325 4.507150 5.763674 5.444106 44 H 4.150879 2.310000 6.141864 3.358601 2.072824 45 H 3.490235 3.837738 6.765883 2.723383 2.041691 46 H 4.206342 4.649646 5.473416 2.616814 5.170675 47 H 3.463874 4.388756 6.571206 3.937270 5.953896 48 H 4.608626 3.471172 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165242 11.245997 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932386 0.000000 11 C 2.201814 1.320710 5.656397 11.324936 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468086 13 C 3.296246 4.405667 2.967811 10.007294 4.286083 14 C 4.603637 5.889725 2.476340 10.045962 5.720845 15 C 5.732346 6.921330 3.169732 10.357145 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012181 8.027272 2.305312 7.756419 7.328322 18 C 5.224957 7.352869 1.377459 6.859067 6.529220 19 C 8.230970 10.370667 6.482976 1.162281 9.083447 20 C 5.612497 7.850213 2.461055 5.390268 6.832290 21 C 6.527306 8.781602 3.730561 4.829838 7.703861 22 C 7.251708 9.502125 4.874918 3.508114 8.319181 23 C 7.175277 9.381419 5.086048 2.591316 8.147602 24 C 6.350492 8.512171 4.248105 3.509706 7.323599 25 C 5.516720 7.707613 2.867417 4.831874 6.624787 26 C 4.029904 4.367321 4.424534 11.343385 4.657591 27 C 4.405101 4.470037 5.182395 11.512815 4.780383 28 C 5.492082 5.049187 6.531707 12.827135 5.631156 29 C 6.183694 5.512567 7.205238 13.915917 6.307435 30 C 5.923179 5.425255 6.685441 13.785932 6.214359 31 C 4.914943 4.873023 5.359981 12.565625 5.439389 32 H 2.099874 2.149909 6.339080 9.630584 1.081780 33 H 3.230547 2.148194 6.152337 12.270765 3.145010 34 H 3.233822 5.008845 1.918664 8.161363 4.367768 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880996 8.917269 3.349076 7.712241 8.181607 37 H 6.897149 9.108567 4.071663 5.633649 8.099597 38 H 8.084147 10.316568 5.833852 3.489413 9.120576 39 H 6.609893 8.654983 4.888187 3.492785 7.460746 40 H 5.103525 7.185878 2.519628 5.646646 6.187536 41 H 4.193188 4.530802 4.925961 10.705734 4.579120 42 H 7.131742 6.238968 8.278720 14.917988 7.133555 43 H 6.719493 6.099576 7.445999 14.697892 6.984755 44 H 3.257115 3.959033 4.083494 10.970527 4.115810 45 H 2.513538 4.184656 2.758889 9.213842 3.743960 46 H 5.629791 6.947296 2.986554 9.629678 6.653491 47 H 6.630695 7.912299 3.468101 10.536594 7.734311 48 H 6.079512 6.931705 4.176625 11.319177 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204851 4.782262 4.812765 3.912265 4.670030 18 C 6.663248 4.379510 4.266000 3.667915 4.343605 19 C 10.363285 8.961943 8.923798 8.915193 9.256439 20 C 7.376892 5.359674 5.278812 4.930374 5.474305 21 C 8.370710 6.405214 6.525328 6.142851 6.763748 22 C 9.248875 7.484369 7.591474 7.340464 7.878836 23 C 9.245328 7.672710 7.624172 7.538420 7.927534 24 C 8.354874 6.826164 6.591802 6.594007 6.867149 25 C 7.378077 5.627201 5.336130 5.232289 5.557641 26 C 3.298289 2.514117 1.523572 2.534599 2.995492 27 C 3.712763 3.581058 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806760 4.767250 4.655943 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392170 3.848247 4.420255 4.636862 31 C 3.670339 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212136 6.624354 7.623703 33 H 1.081186 2.857921 3.577797 4.862021 5.900531 34 H 4.372494 2.655412 1.921994 2.478137 3.071391 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124334 5.740307 5.872065 4.948583 5.669586 37 H 8.617690 6.560475 6.818298 6.309479 7.041301 38 H 10.089329 8.347514 8.554444 8.272133 8.857643 39 H 8.600638 7.281849 6.932491 7.069983 7.209767 40 H 6.823209 5.136267 4.616793 4.606912 4.785972 41 H 3.998283 3.821011 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434208 6.172840 6.060034 43 H 5.011317 5.073069 4.697481 5.095205 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058078 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524808 7.901938 11.858102 8.746119 29 C 6.573579 8.983548 8.547985 12.907238 9.543143 30 C 5.868355 8.212472 7.959488 12.726232 9.090405 31 C 4.526731 6.850620 6.606917 11.485191 7.761880 32 H 6.755062 7.924996 7.037813 8.875332 7.129686 33 H 5.723045 7.621149 7.213003 11.279479 8.074444 34 H 2.433736 4.182066 3.166855 7.099149 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738461 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050519 9.624705 13.925184 10.613749 43 H 6.513481 8.772833 8.661210 13.620060 9.866841 44 H 3.380940 5.136977 5.004844 9.877476 6.125021 45 H 2.551097 3.918043 3.530342 8.123072 4.475486 46 H 2.764025 4.794099 4.184391 8.566090 5.079599 47 H 2.689797 4.480956 4.392636 9.427236 5.577712 48 H 3.434260 5.704088 5.399931 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033062 9.074295 9.028005 7.919016 6.708080 27 C 8.699061 9.606956 9.361169 8.138788 7.053647 28 C 10.081866 10.990137 10.720329 9.476312 8.415474 29 C 10.842399 11.850328 11.706961 10.517740 9.375591 30 C 10.324180 11.431935 11.451324 10.356733 9.125759 31 C 8.970229 10.101685 10.182170 9.139729 7.877112 32 H 7.909143 8.356758 8.081548 7.312776 6.805703 33 H 9.096040 10.058648 10.111660 9.203642 8.147073 34 H 5.108784 6.001951 5.846322 4.728038 3.535710 35 H 6.800743 8.070118 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251522 9.044767 8.667685 7.393288 6.409454 42 H 11.919852 12.916812 12.744679 11.534960 10.414689 43 H 11.054069 12.214036 12.316561 11.267977 10.004393 44 H 7.091748 8.249157 8.559218 7.780420 6.544217 45 H 5.418949 6.518997 6.815084 6.093769 4.902959 46 H 6.434933 7.421304 7.300128 6.144268 4.914785 47 H 6.773297 7.928659 8.083765 7.120457 5.809585 48 H 7.826725 8.928721 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615726 6.440113 7.206128 7.217654 33 H 3.136286 3.644307 4.053005 4.054682 3.593220 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760739 4.038473 4.995555 5.051512 4.098465 36 H 7.294989 8.308513 9.595732 10.023720 9.207847 37 H 8.336885 9.143950 10.513536 11.160258 10.517633 38 H 10.053581 10.631704 12.017011 12.847749 12.383267 39 H 8.141685 8.176631 9.460161 10.594235 10.575125 40 H 5.886800 6.115959 7.455498 8.464836 8.307022 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486916 5.711446 6.133840 5.429306 46 H 3.321230 3.652124 4.734628 5.440584 5.223457 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663114 3.187380 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999034 4.948893 0.000000 35 H 2.827371 7.117694 4.776942 3.481402 0.000000 36 H 7.848136 8.728329 8.546202 5.224230 5.204021 37 H 9.140558 8.371134 9.278342 5.638604 6.814367 38 H 11.037103 9.115488 10.903052 7.026458 8.939473 39 H 9.435258 7.361237 9.473861 5.014776 8.079274 40 H 7.117542 6.436933 7.552904 2.747229 5.623716 41 H 3.368710 5.271325 4.201179 3.168954 4.519357 42 H 3.389584 7.988491 4.821700 6.929529 6.058659 43 H 2.135534 8.008322 4.105463 6.553393 4.570349 44 H 2.801735 5.152646 2.686775 3.638923 2.562761 45 H 4.102393 4.592406 3.791099 2.551828 3.022913 46 H 4.247161 7.396639 6.232338 2.647489 3.061983 47 H 4.426496 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872421 5.721178 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306564 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807341 10.091252 7.329137 5.426687 42 H 11.086757 12.243456 13.919489 11.570092 9.483837 43 H 9.718838 11.164159 13.134049 11.538743 9.227552 44 H 6.027998 7.105904 9.058782 8.293879 6.098497 45 H 4.823531 5.523749 7.339802 6.663894 4.587512 46 H 5.805578 6.870575 8.446514 6.371673 4.036133 47 H 5.371658 6.958676 8.857630 7.539989 5.153647 48 H 6.700754 8.106611 9.918254 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978336 4.523610 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491015 6.396254 6.058945 4.762470 4.400699 47 H 4.892263 6.873388 5.985404 4.909549 4.820881 48 H 3.550014 5.132248 4.546221 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899932656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000016 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000078 -0.000000466 2 9 0.000000170 0.000000561 0.000000296 3 9 0.000000296 0.000000935 0.000000235 4 8 0.000000049 0.000000235 0.000000106 5 7 0.000000283 0.000000166 0.000000495 6 7 -0.000000030 -0.000000184 0.000000297 7 7 0.000000236 0.000000123 0.000000842 8 7 -0.000000155 -0.000000179 -0.000000149 9 7 -0.000000372 -0.000001297 -0.000000624 10 6 0.000000110 0.000000000 0.000000950 11 6 0.000000038 0.000000076 0.000000693 12 6 -0.000000188 0.000000146 0.000000420 13 6 -0.000000067 0.000000125 0.000000032 14 6 -0.000000068 0.000000394 -0.000000105 15 6 0.000000123 0.000000373 -0.000000364 16 6 0.000000098 -0.000000014 -0.000000105 17 6 -0.000000116 -0.000000491 -0.000000210 18 6 0.000000027 -0.000000310 -0.000000676 19 6 -0.000000354 -0.000001146 -0.000000542 20 6 -0.000000173 -0.000000638 -0.000000356 21 6 -0.000000254 -0.000000848 -0.000000356 22 6 -0.000000426 -0.000000986 -0.000000419 23 6 -0.000000262 -0.000000952 -0.000000643 24 6 -0.000000151 -0.000000726 -0.000000490 25 6 -0.000000222 -0.000000502 -0.000000454 26 6 0.000000117 0.000000505 0.000000289 27 6 0.000000099 0.000000670 0.000000226 28 6 0.000000316 0.000000835 0.000000351 29 6 0.000000216 0.000001011 0.000000360 30 6 0.000000256 0.000000916 0.000000328 31 6 0.000000318 0.000000592 0.000000435 32 1 0.000000085 -0.000000205 0.000000778 33 1 0.000000199 0.000000307 0.000000774 34 1 0.000000054 0.000000025 -0.000000212 35 1 0.000000032 0.000000220 -0.000000001 36 1 -0.000000238 -0.000000549 -0.000000387 37 1 -0.000000275 -0.000000914 -0.000000385 38 1 -0.000000366 -0.000001221 -0.000000489 39 1 -0.000000229 -0.000000638 -0.000000544 40 1 -0.000000137 -0.000000315 -0.000000384 41 1 0.000000180 0.000000484 0.000000076 42 1 0.000000335 0.000001187 0.000000418 43 1 0.000000311 0.000000983 0.000000461 44 1 0.000000084 0.000000132 0.000000452 45 1 0.000000072 -0.000000157 0.000000194 46 1 -0.000000007 0.000000328 -0.000000418 47 1 0.000000027 0.000000413 -0.000000476 48 1 0.000000101 0.000000610 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000462 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 0.000000051 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= -2.14D-11 DEPred=-1.01D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.98199169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.268007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691585 2 9 0 -2.003625 10.810993 2.800689 3 9 0 2.378683 9.373283 -0.043540 4 8 0 1.081967 8.428588 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112954 10.926790 5.956973 7 7 0 2.706332 12.604624 4.562063 8 7 0 -0.487937 7.381314 6.489932 9 7 0 3.762718 4.214043 11.975188 10 6 0 3.041600 11.794651 5.598160 11 6 0 1.484723 12.195785 4.270865 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193766 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806011 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694994 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114479 6.364928 10.059889 22 6 0 0.815817 5.791408 10.910032 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268819 5.362946 9.014389 25 6 0 1.328927 5.935803 8.172660 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972498 28 6 0 1.292588 9.728445 0.660364 29 6 0 0.325416 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993761 11.848193 6.108817 33 1 0 0.841433 12.588992 3.495927 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971960 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028038 6.773286 10.479552 38 1 0 0.624566 5.739820 11.976435 39 1 0 3.197528 4.971916 8.612786 40 1 0 1.520103 5.989996 7.106791 41 1 0 1.956575 8.684918 2.416845 42 1 0 0.447555 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372538 44 1 0 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6.328853 9.522843 4.978926 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156939 20 C 3.980199 7.628679 9.475719 4.753257 6.040095 21 C 4.696307 8.719654 10.832606 6.077257 7.038132 22 C 6.070203 9.945196 11.629837 6.963833 7.947085 23 C 6.760150 10.211670 11.211525 6.766887 7.989235 24 C 6.292576 9.302961 9.906612 5.608477 7.124729 25 C 4.977727 7.983199 8.967954 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622422 2.346361 2.645976 3.656088 28 C 7.587221 4.076508 1.342097 4.031134 4.674180 29 C 7.832238 3.615248 2.350053 4.943554 5.149043 30 C 6.917968 2.342494 3.607040 4.794256 4.712975 31 C 5.597733 1.353304 4.065544 3.683143 3.682949 32 H 7.984185 6.927347 6.825331 4.780877 3.122297 33 H 6.780883 3.426221 5.023122 4.279758 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420317 8.730395 11.362271 6.580469 7.292243 38 H 6.767612 10.808260 12.679068 7.986231 8.798264 39 H 7.118223 9.743064 9.745487 5.795162 7.449779 40 H 4.921008 7.362146 7.956823 3.617939 5.598894 41 H 6.556371 4.511176 2.589501 2.246676 3.767640 42 H 8.865999 4.503258 2.593942 5.987683 6.118056 43 H 7.358196 2.554325 4.507151 5.763672 5.444106 44 H 4.150888 2.310000 6.141867 3.358601 2.072825 45 H 3.490245 3.837738 6.765882 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616819 5.170677 47 H 3.463864 4.388758 6.571200 3.937272 5.953895 48 H 4.608620 3.471176 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165239 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932378 0.000000 11 C 2.201813 1.320710 5.656392 11.324930 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296251 4.405667 2.967811 10.007297 4.286087 14 C 4.603638 5.889726 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357150 6.773211 16 C 4.700308 6.420541 1.303961 8.888598 5.971332 17 C 6.012183 8.027278 2.305312 7.756420 7.328325 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230966 10.370659 6.482977 1.162281 9.083439 20 C 5.612496 7.850210 2.461056 5.390269 6.832287 21 C 6.527325 8.781622 3.730563 4.829838 7.703880 22 C 7.251724 9.502141 4.874921 3.508114 8.319197 23 C 7.175274 9.381413 5.086048 2.591316 8.147595 24 C 6.350469 8.512141 4.248105 3.509707 7.323569 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029911 4.367323 4.424533 11.343387 4.657598 27 C 4.405112 4.470039 5.182393 11.512817 4.780396 28 C 5.492095 5.049192 6.531704 12.827136 5.631170 29 C 6.183704 5.512573 7.205237 13.915919 6.307448 30 C 5.923185 5.425260 6.685441 13.785935 6.214368 31 C 4.914947 4.873026 5.359981 12.565627 5.439395 32 H 2.099875 2.149909 6.339075 9.630573 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233824 5.008839 1.918665 8.161367 4.367768 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880999 8.917277 3.349076 7.712243 8.181611 37 H 6.897184 9.108607 4.071667 5.633649 8.099633 38 H 8.084174 10.316598 5.833855 3.489412 9.120605 39 H 6.609854 8.654933 4.888185 3.492787 7.460697 40 H 5.103478 7.185826 2.519624 5.646647 6.187483 41 H 4.193203 4.530805 4.925957 10.705737 4.579135 42 H 7.131753 6.238975 8.278719 14.917990 7.133569 43 H 6.719497 6.099581 7.446000 14.697894 6.984762 44 H 3.257113 3.959036 4.083495 10.970528 4.115810 45 H 2.513532 4.184655 2.758887 9.213841 3.743955 46 H 5.629799 6.947297 2.986555 9.629684 6.653498 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912264 4.670025 18 C 6.663250 4.379514 4.266001 3.667915 4.343603 19 C 10.363280 8.961945 8.923800 8.915195 9.256444 20 C 7.376892 5.359677 5.278814 4.930375 5.474306 21 C 8.370731 6.405232 6.525339 6.142854 6.763746 22 C 9.248892 7.484383 7.591483 7.340467 7.878835 23 C 9.245325 7.672712 7.624174 7.538422 7.927537 24 C 8.354850 6.826152 6.591796 6.594008 6.867156 25 C 7.378052 5.627187 5.336123 5.232288 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581058 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615404 32 H 3.129562 4.454551 5.212141 6.624357 7.623709 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738083 2.167709 1.093643 2.154328 36 H 8.124346 5.740314 5.872067 4.948581 5.669580 37 H 8.617729 6.560505 6.818315 6.309484 7.041296 38 H 10.089358 8.347536 8.554457 8.272138 8.857640 39 H 8.600596 7.281827 6.932479 7.069982 7.209778 40 H 6.823162 5.136238 4.616775 4.606910 4.785985 41 H 3.998277 3.821013 2.723475 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011317 5.073069 4.697480 5.095206 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522921 7.366380 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907239 9.543143 30 C 5.868356 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924997 7.037810 8.875322 7.129681 33 H 5.723046 7.621161 7.213006 11.279475 8.074445 34 H 2.433736 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067401 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270819 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380942 5.136985 5.004848 9.877477 6.125024 45 H 2.551098 3.918053 3.530346 8.123072 4.475488 46 H 2.764023 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033071 9.074304 9.028007 7.919010 6.708073 27 C 8.699069 9.606963 9.361170 8.138781 7.053639 28 C 10.081873 10.990144 10.720330 9.476305 8.415465 29 C 10.842407 11.850336 11.706962 10.517734 9.375583 30 C 10.324190 11.431943 11.451326 10.356727 9.125753 31 C 8.970239 10.101693 10.182172 9.139724 7.877106 32 H 7.909160 8.356772 8.081538 7.312743 6.805670 33 H 9.096062 10.058666 10.111657 9.203619 8.147050 34 H 5.108796 6.001961 5.846325 4.728033 3.535702 35 H 6.800746 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044774 8.667685 7.393280 6.409445 42 H 11.919860 12.916819 12.744680 11.534953 10.414681 43 H 11.054079 12.214044 12.316564 11.267972 10.004387 44 H 7.091765 8.249171 8.559220 7.780409 6.544205 45 H 5.418968 6.519012 6.815085 6.093755 4.902943 46 H 6.434928 7.421302 7.300131 6.144277 4.914794 47 H 6.773291 7.928655 8.083770 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629549 5.615744 6.440133 7.206145 7.217666 33 H 3.136272 3.644288 4.052986 4.054666 3.593209 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051514 4.098468 36 H 7.294990 8.308511 9.595730 10.023719 9.207849 37 H 8.336901 9.143964 10.513550 11.160273 10.517650 38 H 10.053594 10.631716 12.017023 12.847761 12.383280 39 H 8.141673 8.176617 9.460147 10.594222 10.575113 40 H 5.886783 6.115940 7.455481 8.464821 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321232 3.652123 4.734626 5.440583 5.223459 47 H 4.004871 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925207 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479183 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999036 4.948881 0.000000 35 H 2.827375 7.117698 4.776945 3.481403 0.000000 36 H 7.848138 8.728331 8.546217 5.224233 5.204019 37 H 9.140575 8.371169 9.278383 5.638621 6.814372 38 H 11.037116 9.115516 10.903082 7.026472 8.939476 39 H 9.435247 7.361184 9.473821 5.014764 8.079272 40 H 7.117528 6.436878 7.552859 2.747207 5.623712 41 H 3.368710 5.271346 4.201161 3.168951 4.519356 42 H 3.389585 7.988510 4.821686 6.929527 6.058660 43 H 2.135534 8.008331 4.105456 6.553392 4.570353 44 H 2.801736 5.152645 2.686784 3.638924 2.562765 45 H 4.102393 4.592400 3.791104 2.551827 3.022914 46 H 4.247164 7.396649 6.232329 2.647492 3.061983 47 H 4.426496 8.581572 6.823098 3.881606 2.514063 48 H 3.065148 7.872428 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761953 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807355 10.091263 7.329122 5.426666 42 H 11.086757 12.243470 13.919501 11.570079 9.483821 43 H 9.718841 11.164175 13.134063 11.538732 9.227540 44 H 6.028006 7.105933 9.058804 8.293859 6.098473 45 H 4.823541 5.523782 7.339825 6.663870 4.587480 46 H 5.805570 6.870567 8.446509 6.371686 4.036150 47 H 5.371650 6.958663 8.857622 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396253 6.058947 4.762475 4.400700 47 H 4.892259 6.873384 5.985404 4.909550 4.820881 48 H 3.550008 5.132244 4.546222 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899077565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3143 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 -0.000000187 -0.000000084 2 9 0.000000191 0.000000531 0.000000339 3 9 0.000000245 0.000000994 0.000000255 4 8 0.000000051 0.000000127 -0.000000077 5 7 -0.000000037 -0.000000043 0.000000554 6 7 0.000000045 -0.000000076 0.000000696 7 7 0.000000081 0.000000133 0.000000863 8 7 -0.000000017 -0.000000156 -0.000000345 9 7 -0.000000394 -0.000001297 -0.000000633 10 6 0.000000047 -0.000000200 0.000000549 11 6 0.000000190 0.000000250 0.000000782 12 6 0.000000270 0.000000026 0.000000260 13 6 0.000000187 0.000000360 0.000000142 14 6 0.000000146 0.000000096 -0.000000112 15 6 0.000000001 0.000000441 -0.000000310 16 6 -0.000000174 -0.000000033 -0.000000253 17 6 -0.000000188 -0.000000359 -0.000000437 18 6 -0.000000241 -0.000000462 -0.000000072 19 6 -0.000000523 -0.000001015 -0.000000776 20 6 -0.000000197 -0.000000555 -0.000000432 21 6 -0.000000251 -0.000000837 -0.000000441 22 6 -0.000000107 -0.000001087 -0.000000566 23 6 -0.000000279 -0.000000984 -0.000000387 24 6 -0.000000328 -0.000000699 -0.000000381 25 6 -0.000000135 -0.000000556 -0.000000403 26 6 0.000000170 0.000000514 0.000000107 27 6 0.000000228 0.000000591 0.000000148 28 6 0.000000190 0.000000877 0.000000200 29 6 0.000000361 0.000000992 0.000000367 30 6 0.000000267 0.000000869 0.000000432 31 6 0.000000099 0.000000680 0.000000196 32 1 0.000000032 -0.000000209 0.000000777 33 1 0.000000182 0.000000389 0.000000773 34 1 -0.000000070 -0.000000026 0.000000089 35 1 0.000000107 0.000000379 -0.000000058 36 1 -0.000000169 -0.000000591 -0.000000406 37 1 -0.000000270 -0.000000864 -0.000000381 38 1 -0.000000360 -0.000001187 -0.000000532 39 1 -0.000000256 -0.000000658 -0.000000519 40 1 -0.000000139 -0.000000355 -0.000000443 41 1 0.000000103 0.000000559 0.000000122 42 1 0.000000354 0.000001185 0.000000439 43 1 0.000000291 0.000000988 0.000000456 44 1 0.000000095 0.000000159 0.000000397 45 1 -0.000000033 -0.000000081 0.000000312 46 1 0.000000060 0.000000383 -0.000000406 47 1 0.000000041 0.000000391 -0.000000499 48 1 0.000000118 0.000000602 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000052 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 2.14D-11 DEPred=-9.27D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.37991345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000019 0.000004 NO Predicted change in Energy=-1.118535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974935 6.691586 2 9 0 -2.003628 10.810983 2.800686 3 9 0 2.378695 9.373300 -0.043534 4 8 0 1.081969 8.428586 4.470359 5 7 0 1.113419 11.198615 5.093704 6 7 0 2.112953 10.926787 5.956968 7 7 0 2.706316 12.604636 4.562068 8 7 0 -0.487938 7.381307 6.489930 9 7 0 3.762716 4.214037 11.975185 10 6 0 3.041594 11.794654 5.598154 11 6 0 1.484706 12.195796 4.270876 12 6 0 -0.111033 10.433427 5.112743 13 6 0 -0.055893 9.193763 4.179899 14 6 0 -1.351452 8.339799 4.376189 15 6 0 -1.360901 7.115036 3.454434 16 6 0 -1.473503 7.892410 5.806008 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979416 4.694990 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114465 6.364958 10.059892 22 6 0 0.815831 5.791437 10.910034 23 6 0 2.015228 5.285471 10.389867 24 6 0 2.268802 5.362911 9.014383 25 6 0 1.328912 5.935769 8.172654 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292596 9.728454 0.660368 29 6 0 0.325422 10.512479 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438549 2.106961 32 1 0 3.993758 11.848194 6.108805 33 1 0 0.841408 12.589010 3.495947 34 1 0 0.910508 7.991733 5.326743 35 1 0 -2.211839 8.971954 4.139191 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028010 6.773344 10.479558 38 1 0 0.624592 5.739875 11.976441 39 1 0 3.197499 4.971856 8.612776 40 1 0 1.520076 5.989939 7.106782 41 1 0 1.956583 8.684928 2.416850 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582526 11.482806 0.372538 44 1 0 -0.939807 11.085912 4.832632 45 1 0 -0.256301 10.108681 6.144615 46 1 0 -0.477077 6.499357 3.636590 47 1 0 -2.252736 6.509387 3.634591 48 1 0 -1.361422 7.422660 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637519 4.240817 4.790534 0.000000 5 N 5.437622 3.888980 5.596777 2.839474 0.000000 6 N 5.918182 5.188619 6.204027 3.084468 1.348401 7 N 7.623474 5.338841 5.635640 4.481775 2.190172 8 N 2.553851 5.260277 7.407548 2.764067 4.368711 9 N 9.343693 12.686285 13.152304 9.015056 10.156667 10 C 7.200601 5.852153 6.175033 4.054931 2.080286 11 C 6.592668 4.030836 5.232574 3.793924 1.345090 12 C 4.083416 3.011656 5.823212 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713132 3.807953 5.596438 2.953833 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328847 9.522847 4.978923 5.913609 18 C 2.540977 6.344311 8.776017 4.075626 5.330347 19 C 8.184336 11.569828 12.251692 7.980683 9.156941 20 C 3.980199 7.628675 9.475721 4.753254 6.040093 21 C 4.696307 8.719641 10.832598 6.077244 7.038108 22 C 6.070203 9.945186 11.629830 6.963821 7.947065 23 C 6.760149 10.211667 11.211526 6.766884 7.989235 24 C 6.292574 9.302966 9.906622 5.608484 7.124751 25 C 4.977725 7.983205 8.967965 4.470134 6.101141 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656087 28 C 7.587223 4.076508 1.342097 4.031136 4.674179 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917966 2.342494 3.607040 4.794258 4.712975 31 C 5.597730 1.353304 4.065543 3.683144 3.682950 32 H 7.984180 6.927344 6.825305 4.780872 3.122297 33 H 6.780868 3.426222 5.023143 4.279775 2.135419 34 H 4.107565 4.777167 5.736216 0.976541 3.221735 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238955 10.602547 6.042802 6.837482 37 H 4.420318 8.730374 11.362256 6.580449 7.292199 38 H 6.767613 10.808245 12.679055 7.986214 8.798231 39 H 7.118221 9.743075 9.745504 5.795177 7.449819 40 H 4.921005 7.362160 7.956844 3.617963 5.598943 41 H 6.556374 4.511176 2.589502 2.246678 3.767638 42 H 8.866000 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763674 5.444106 44 H 4.150877 2.310001 6.141864 3.358601 2.072824 45 H 3.490233 3.837738 6.765883 2.723383 2.041691 46 H 4.206343 4.649646 5.473417 2.616814 5.170675 47 H 3.463876 4.388756 6.571207 3.937270 5.953896 48 H 4.608626 3.471172 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165242 11.245996 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932386 0.000000 11 C 2.201814 1.320710 5.656397 11.324936 2.084822 12 C 2.429452 3.599285 3.369590 10.038916 3.468086 13 C 3.296246 4.405667 2.967811 10.007293 4.286083 14 C 4.603637 5.889726 2.476340 10.045962 5.720845 15 C 5.732346 6.921331 3.169732 10.357144 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012179 8.027270 2.305312 7.756419 7.328320 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230969 10.370667 6.482976 1.162281 9.083446 20 C 5.612497 7.850212 2.461055 5.390268 6.832289 21 C 6.527301 8.781597 3.730560 4.829838 7.703857 22 C 7.251704 9.502121 4.874918 3.508114 8.319177 23 C 7.175277 9.381419 5.086047 2.591315 8.147601 24 C 6.350496 8.512175 4.248106 3.509706 7.323602 25 C 5.516724 7.707617 2.867417 4.831874 6.624791 26 C 4.029904 4.367322 4.424534 11.343385 4.657590 27 C 4.405100 4.470037 5.182395 11.512814 4.780382 28 C 5.492082 5.049187 6.531707 12.827134 5.631155 29 C 6.183693 5.512567 7.205238 13.915917 6.307435 30 C 5.923179 5.425255 6.685441 13.785932 6.214359 31 C 4.914943 4.873024 5.359981 12.565625 5.439389 32 H 2.099874 2.149909 6.339080 9.630584 1.081780 33 H 3.230547 2.148194 6.152338 12.270765 3.145010 34 H 3.233821 5.008845 1.918664 8.161363 4.367768 35 H 5.082274 6.128903 3.320838 10.942388 6.139606 36 H 6.880994 8.917267 3.349076 7.712241 8.181605 37 H 6.897142 9.108559 4.071662 5.633649 8.099589 38 H 8.084141 10.316562 5.833852 3.489413 9.120570 39 H 6.609899 8.654989 4.888187 3.492785 7.460753 40 H 5.103533 7.185886 2.519629 5.646646 6.187543 41 H 4.193187 4.530802 4.925961 10.705734 4.579119 42 H 7.131742 6.238968 8.278720 14.917988 7.133554 43 H 6.719493 6.099576 7.445999 14.697892 6.984755 44 H 3.257115 3.959033 4.083494 10.970527 4.115810 45 H 2.513538 4.184656 2.758889 9.213841 3.743959 46 H 5.629791 6.947297 2.986553 9.629678 6.653491 47 H 6.630694 7.912299 3.468100 10.536594 7.734311 48 H 6.079511 6.931706 4.176625 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204850 4.782261 4.812765 3.912265 4.670030 18 C 6.663247 4.379509 4.266000 3.667915 4.343605 19 C 10.363285 8.961943 8.923797 8.915192 9.256439 20 C 7.376891 5.359674 5.278812 4.930374 5.474305 21 C 8.370706 6.405211 6.525326 6.142850 6.763749 22 C 9.248872 7.484366 7.591472 7.340463 7.878836 23 C 9.245328 7.672710 7.624172 7.538420 7.927534 24 C 8.354878 6.826166 6.591803 6.594008 6.867148 25 C 7.378080 5.627203 5.336131 5.232289 5.557640 26 C 3.298289 2.514117 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806760 4.767251 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392170 3.848247 4.420255 4.636862 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212135 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372494 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124332 5.740305 5.872065 4.948583 5.669586 37 H 8.617683 6.560469 6.818295 6.309477 7.041302 38 H 10.089323 8.347510 8.554441 8.272133 8.857644 39 H 8.600644 7.281853 6.932493 7.069983 7.209766 40 H 6.823216 5.136272 4.616796 4.606913 4.785970 41 H 3.998284 3.821010 2.723475 3.860210 3.814033 42 H 5.520429 6.128240 5.434208 6.172840 6.060034 43 H 5.011318 5.073069 4.697481 5.095205 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403748 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157281 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288322 6.759535 27 C 4.869352 7.232395 6.549339 10.522919 7.366381 28 C 6.123722 8.524807 7.901938 11.858101 8.746118 29 C 6.573579 8.983548 8.547985 12.907237 9.543143 30 C 5.868355 8.212472 7.959488 12.726231 9.090405 31 C 4.526731 6.850620 6.606917 11.485190 7.761880 32 H 6.755062 7.924994 7.037812 8.875332 7.129685 33 H 5.723045 7.621147 7.213002 11.279479 8.074443 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758835 6.901162 42 H 7.638102 10.050519 9.624705 13.925183 10.613748 43 H 6.513480 8.772833 8.661210 13.620060 9.866841 44 H 3.380939 5.136976 5.004843 9.877476 6.125020 45 H 2.551097 3.918042 3.530341 8.123072 4.475485 46 H 2.764025 4.794099 4.184391 8.566090 5.079599 47 H 2.689798 4.480957 4.392636 9.427235 5.577712 48 H 3.434260 5.704088 5.399931 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033060 9.074294 9.028005 7.919017 6.708081 27 C 8.699060 9.606954 9.361169 8.138789 7.053649 28 C 10.081864 10.990135 10.720329 9.476314 8.415475 29 C 10.842397 11.850327 11.706961 10.517742 9.375592 30 C 10.324179 11.431933 11.451324 10.356734 9.125761 31 C 8.970228 10.101683 10.182170 9.139730 7.877113 32 H 7.909138 8.356754 8.081547 7.312780 6.805707 33 H 9.096036 10.058645 10.111660 9.203646 8.147076 34 H 5.108783 6.001950 5.846322 4.728039 3.535711 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285930 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044766 8.667684 7.393289 6.409456 42 H 11.919850 12.916810 12.744679 11.534961 10.414690 43 H 11.054067 12.214034 12.316561 11.267978 10.004394 44 H 7.091745 8.249155 8.559218 7.780422 6.544219 45 H 5.418946 6.518995 6.815084 6.093772 4.902962 46 H 6.434933 7.421304 7.300127 6.144267 4.914784 47 H 6.773298 7.928660 8.083765 7.120455 5.809583 48 H 7.826725 8.928721 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615726 6.440112 7.206128 7.217654 33 H 3.136287 3.644308 4.053006 4.054683 3.593221 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760740 4.038474 4.995555 5.051512 4.098465 36 H 7.294989 8.308513 9.595732 10.023719 9.207847 37 H 8.336882 9.143947 10.513533 11.160255 10.517631 38 H 10.053579 10.631702 12.017009 12.847747 12.383264 39 H 8.141687 8.176634 9.460163 10.594237 10.575127 40 H 5.886803 6.115962 7.455501 8.464839 8.307025 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486916 5.711446 6.133839 5.429306 46 H 3.321230 3.652124 4.734628 5.440584 5.223458 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187381 3.925212 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999034 4.948893 0.000000 35 H 2.827371 7.117694 4.776942 3.481403 0.000000 36 H 7.848135 8.728327 8.546200 5.224230 5.204021 37 H 9.140556 8.371126 9.278336 5.638601 6.814366 38 H 11.037101 9.115481 10.903047 7.026456 8.939472 39 H 9.435261 7.361245 9.473866 5.014778 8.079275 40 H 7.117545 6.436941 7.552910 2.747233 5.623717 41 H 3.368710 5.271324 4.201181 3.168954 4.519357 42 H 3.389584 7.988490 4.821701 6.929529 6.058659 43 H 2.135534 8.008322 4.105464 6.553393 4.570349 44 H 2.801735 5.152646 2.686774 3.638923 2.562762 45 H 4.102393 4.592406 3.791099 2.551828 3.022913 46 H 4.247161 7.396639 6.232339 2.647488 3.061983 47 H 4.426496 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872421 5.721179 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306565 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761945 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807338 10.091249 7.329139 5.426690 42 H 11.086757 12.243453 13.919487 11.570094 9.483839 43 H 9.718838 11.164156 13.134047 11.538745 9.227555 44 H 6.027996 7.105899 9.058779 8.293882 6.098502 45 H 4.823530 5.523744 7.339798 6.663898 4.587518 46 H 5.805579 6.870575 8.446514 6.371672 4.036131 47 H 5.371660 6.958678 8.857631 7.539987 5.153644 48 H 6.700755 8.106611 9.918254 8.081821 5.696863 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978336 4.523610 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491015 6.396255 6.058945 4.762470 4.400699 47 H 4.892264 6.873389 5.985405 4.909549 4.820881 48 H 3.550014 5.132248 4.546222 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900407678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1331 708. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000075 -0.000000473 2 9 0.000000172 0.000000559 0.000000299 3 9 0.000000296 0.000000933 0.000000236 4 8 0.000000050 0.000000231 0.000000116 5 7 0.000000294 0.000000166 0.000000503 6 7 -0.000000027 -0.000000188 0.000000291 7 7 0.000000231 0.000000122 0.000000834 8 7 -0.000000176 -0.000000188 -0.000000122 9 7 -0.000000379 -0.000001293 -0.000000631 10 6 0.000000110 0.000000002 0.000000963 11 6 0.000000044 0.000000080 0.000000684 12 6 -0.000000202 0.000000142 0.000000416 13 6 -0.000000062 0.000000113 0.000000035 14 6 -0.000000074 0.000000401 -0.000000104 15 6 0.000000127 0.000000378 -0.000000364 16 6 0.000000124 -0.000000008 -0.000000111 17 6 -0.000000103 -0.000000502 -0.000000190 18 6 0.000000037 -0.000000302 -0.000000689 19 6 -0.000000274 -0.000001195 -0.000000469 20 6 -0.000000191 -0.000000634 -0.000000363 21 6 -0.000000268 -0.000000840 -0.000000354 22 6 -0.000000488 -0.000000961 -0.000000405 23 6 -0.000000265 -0.000000950 -0.000000650 24 6 -0.000000144 -0.000000717 -0.000000553 25 6 -0.000000232 -0.000000495 -0.000000468 26 6 0.000000113 0.000000506 0.000000295 27 6 0.000000108 0.000000668 0.000000218 28 6 0.000000314 0.000000838 0.000000353 29 6 0.000000215 0.000001010 0.000000358 30 6 0.000000257 0.000000916 0.000000327 31 6 0.000000307 0.000000603 0.000000434 32 1 0.000000082 -0.000000204 0.000000774 33 1 0.000000204 0.000000305 0.000000775 34 1 0.000000054 0.000000029 -0.000000220 35 1 0.000000027 0.000000223 -0.000000004 36 1 -0.000000233 -0.000000547 -0.000000401 37 1 -0.000000270 -0.000000919 -0.000000388 38 1 -0.000000369 -0.000001224 -0.000000479 39 1 -0.000000215 -0.000000641 -0.000000547 40 1 -0.000000136 -0.000000312 -0.000000384 41 1 0.000000182 0.000000481 0.000000074 42 1 0.000000335 0.000001186 0.000000421 43 1 0.000000313 0.000000982 0.000000462 44 1 0.000000079 0.000000134 0.000000448 45 1 0.000000068 -0.000000161 0.000000199 46 1 -0.000000005 0.000000326 -0.000000418 47 1 0.000000024 0.000000413 -0.000000475 48 1 0.000000100 0.000000611 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000055 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= 5.46D-12 DEPred=-1.12D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.70462164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00001 -0.00001 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00001 -0.00001 -1.57045 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56697 D16 0.52608 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52881 -0.00000 0.00000 -0.00001 -0.00001 1.52880 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65786 -0.00000 0.00000 -0.00001 -0.00001 -2.65787 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 -0.00000 0.00000 -0.00000 -0.00000 3.03481 D32 -1.13500 0.00000 0.00000 -0.00000 -0.00000 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 0.00000 0.00000 -1.14696 D37 0.97025 0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03366 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07531 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0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.160054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691585 2 9 0 -2.003625 10.810993 2.800689 3 9 0 2.378683 9.373283 -0.043540 4 8 0 1.081967 8.428589 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112953 10.926790 5.956974 7 7 0 2.706333 12.604624 4.562063 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762718 4.214043 11.975188 10 6 0 3.041599 11.794652 5.598161 11 6 0 1.484724 12.195784 4.270865 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193766 4.179899 14 6 0 -1.351454 8.339804 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806010 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694994 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114479 6.364928 10.059889 22 6 0 0.815817 5.791408 10.910032 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268818 5.362945 9.014389 25 6 0 1.328927 5.935802 8.172660 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972498 28 6 0 1.292587 9.728445 0.660364 29 6 0 0.325416 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993760 11.848193 6.108819 33 1 0 0.841434 12.588991 3.495926 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971960 4.139196 36 1 0 -2.733397 7.070413 8.955202 37 1 0 -1.028038 6.773287 10.479552 38 1 0 0.624566 5.739821 11.976435 39 1 0 3.197528 4.971915 8.612786 40 1 0 1.520103 5.989995 7.106791 41 1 0 1.956574 8.684918 2.416845 42 1 0 0.447555 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372539 44 1 0 -0.939802 11.085920 4.832633 45 1 0 -0.256295 10.108685 6.144613 46 1 0 -0.477088 6.499358 3.636592 47 1 0 -2.252747 6.509397 3.634595 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790531 0.000000 5 N 5.437632 3.888979 5.596779 2.839469 0.000000 6 N 5.918186 5.188619 6.204044 3.084473 1.348401 7 N 7.623484 5.338844 5.635645 4.481768 2.190172 8 N 2.553851 5.260279 7.407544 2.764067 4.368708 9 N 9.343695 12.686288 13.152306 9.015060 10.156665 10 C 7.200607 5.852155 6.175053 4.054933 2.080287 11 C 6.592680 4.030836 5.232568 3.793912 1.345090 12 C 4.083424 3.011653 5.823214 2.419771 1.444009 13 C 4.031018 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713124 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980688 9.156940 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719653 10.832606 6.077256 7.038132 22 C 6.070203 9.945196 11.629837 6.963833 7.947085 23 C 6.760150 10.211670 11.211526 6.766888 7.989235 24 C 6.292576 9.302961 9.906613 5.608477 7.124729 25 C 4.977727 7.983199 8.967955 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355921 3.014536 27 C 6.417997 3.622421 2.346361 2.645976 3.656089 28 C 7.587221 4.076508 1.342097 4.031134 4.674181 29 C 7.832238 3.615248 2.350053 4.943554 5.149044 30 C 6.917967 2.342494 3.607040 4.794256 4.712975 31 C 5.597733 1.353304 4.065544 3.683142 3.682949 32 H 7.984184 6.927347 6.825333 4.780878 3.122297 33 H 6.780883 3.426222 5.023120 4.279757 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730394 11.362271 6.580469 7.292242 38 H 6.767612 10.808260 12.679068 7.986231 8.798263 39 H 7.118223 9.743064 9.745488 5.795162 7.449780 40 H 4.921008 7.362146 7.956823 3.617940 5.598895 41 H 6.556371 4.511176 2.589501 2.246677 3.767640 42 H 8.865999 4.503258 2.593942 5.987684 6.118056 43 H 7.358196 2.554325 4.507151 5.763672 5.444106 44 H 4.150888 2.310000 6.141867 3.358601 2.072825 45 H 3.490244 3.837738 6.765882 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616820 5.170677 47 H 3.463864 4.388758 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165239 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932377 0.000000 11 C 2.201813 1.320710 5.656392 11.324930 2.084822 12 C 2.429451 3.599286 3.369589 10.038919 3.468087 13 C 3.296251 4.405667 2.967811 10.007297 4.286087 14 C 4.603639 5.889726 2.476341 10.045965 5.720848 15 C 5.732351 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012182 8.027278 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377458 6.859068 6.529218 19 C 8.230966 10.370658 6.482977 1.162281 9.083439 20 C 5.612496 7.850210 2.461056 5.390269 6.832286 21 C 6.527324 8.781621 3.730563 4.829838 7.703879 22 C 7.251724 9.502140 4.874921 3.508114 8.319196 23 C 7.175274 9.381412 5.086049 2.591316 8.147594 24 C 6.350469 8.512141 4.248105 3.509707 7.323569 25 C 5.516695 7.707584 2.867415 4.831875 6.624758 26 C 4.029912 4.367323 4.424533 11.343388 4.657599 27 C 4.405113 4.470040 5.182393 11.512817 4.780397 28 C 5.492096 5.049192 6.531704 12.827137 5.631172 29 C 6.183705 5.512573 7.205237 13.915920 6.307449 30 C 5.923186 5.425260 6.685441 13.785935 6.214369 31 C 4.914948 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630572 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233824 5.008838 1.918665 8.161367 4.367768 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880998 8.917277 3.349076 7.712242 8.181610 37 H 6.897183 9.108606 4.071667 5.633649 8.099632 38 H 8.084173 10.316597 5.833855 3.489412 9.120603 39 H 6.609855 8.654934 4.888185 3.492787 7.460698 40 H 5.103479 7.185826 2.519624 5.646647 6.187484 41 H 4.193204 4.530805 4.925957 10.705737 4.579137 42 H 7.131754 6.238975 8.278719 14.917991 7.133570 43 H 6.719498 6.099581 7.446000 14.697895 6.984763 44 H 3.257113 3.959037 4.083495 10.970528 4.115810 45 H 2.513531 4.184655 2.758887 9.213842 3.743955 46 H 5.629799 6.947297 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734314 48 H 6.079517 6.931705 4.176626 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912264 4.670025 18 C 6.663250 4.379514 4.266001 3.667915 4.343603 19 C 10.363280 8.961945 8.923801 8.915195 9.256444 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370731 6.405232 6.525339 6.142854 6.763746 22 C 9.248892 7.484384 7.591483 7.340467 7.878835 23 C 9.245325 7.672712 7.624175 7.538422 7.927537 24 C 8.354850 6.826153 6.591797 6.594008 6.867156 25 C 7.378052 5.627188 5.336123 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581058 2.532266 3.619929 3.662259 28 C 4.377259 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615404 32 H 3.129562 4.454551 5.212142 6.624357 7.623710 33 H 1.081186 2.857922 3.577788 4.862018 5.900523 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124345 5.740314 5.872067 4.948581 5.669580 37 H 8.617729 6.560504 6.818315 6.309484 7.041296 38 H 10.089357 8.347536 8.554457 8.272138 8.857640 39 H 8.600597 7.281828 6.932480 7.069982 7.209778 40 H 6.823162 5.136239 4.616776 4.606910 4.785985 41 H 3.998276 3.821013 2.723475 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011317 5.073068 4.697480 5.095206 5.350199 44 H 2.725015 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217813 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924996 7.037809 8.875321 7.129680 33 H 5.723046 7.621161 7.213006 11.279475 8.074445 34 H 2.433736 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270819 9.758838 6.901161 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380943 5.136985 5.004848 9.877478 6.125024 45 H 2.551098 3.918052 3.530346 8.123073 4.475489 46 H 2.764023 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033071 9.074304 9.028007 7.919010 6.708073 27 C 8.699069 9.606963 9.361170 8.138781 7.053639 28 C 10.081873 10.990144 10.720330 9.476306 8.415466 29 C 10.842407 11.850336 11.706963 10.517734 9.375584 30 C 10.324190 11.431943 11.451326 10.356728 9.125754 31 C 8.970239 10.101693 10.182172 9.139724 7.877106 32 H 7.909158 8.356771 8.081538 7.312743 6.805670 33 H 9.096062 10.058666 10.111657 9.203619 8.147050 34 H 5.108796 6.001962 5.846326 4.728033 3.535703 35 H 6.800746 8.070120 8.398167 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285935 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044775 8.667686 7.393280 6.409445 42 H 11.919860 12.916819 12.744681 11.534954 10.414682 43 H 11.054078 12.214044 12.316564 11.267973 10.004387 44 H 7.091765 8.249171 8.559220 7.780410 6.544206 45 H 5.418968 6.519012 6.815085 6.093756 4.902944 46 H 6.434928 7.421302 7.300131 6.144277 4.914794 47 H 6.773291 7.928655 8.083770 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615745 6.440134 7.206147 7.217667 33 H 3.136271 3.644287 4.052984 4.054665 3.593208 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051514 4.098468 36 H 7.294990 8.308511 9.595730 10.023719 9.207849 37 H 8.336901 9.143963 10.513550 11.160272 10.517649 38 H 10.053594 10.631716 12.017023 12.847761 12.383279 39 H 8.141673 8.176618 9.460148 10.594223 10.575114 40 H 5.886784 6.115941 7.455481 8.464821 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321232 3.652123 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848138 8.728329 8.546217 5.224233 5.204019 37 H 9.140575 8.371167 9.278382 5.638621 6.814372 38 H 11.037116 9.115514 10.903082 7.026472 8.939476 39 H 9.435248 7.361185 9.473821 5.014765 8.079272 40 H 7.117529 6.436879 7.552860 2.747207 5.623713 41 H 3.368710 5.271348 4.201159 3.168951 4.519356 42 H 3.389585 7.988512 4.821684 6.929527 6.058660 43 H 2.135534 8.008332 4.105456 6.553392 4.570353 44 H 2.801736 5.152645 2.686785 3.638924 2.562765 45 H 4.102392 4.592400 3.791104 2.551827 3.022914 46 H 4.247164 7.396649 6.232329 2.647492 3.061983 47 H 4.426496 8.581573 6.823097 3.881606 2.514063 48 H 3.065148 7.872429 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761952 4.299080 4.957620 2.473512 0.000000 41 H 8.206861 8.807355 10.091264 7.329123 5.426667 42 H 11.086757 12.243470 13.919501 11.570080 9.483822 43 H 9.718841 11.164175 13.134062 11.538733 9.227540 44 H 6.028006 7.105933 9.058803 8.293860 6.098473 45 H 4.823541 5.523782 7.339825 6.663871 4.587481 46 H 5.805570 6.870567 8.446509 6.371686 4.036149 47 H 5.371650 6.958663 8.857622 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985404 4.909550 4.820881 48 H 3.550008 5.132244 4.546222 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899167682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000018 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2427 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000000232 0.000000004 2 9 0.000000177 0.000000536 0.000000343 3 9 0.000000224 0.000001002 0.000000272 4 8 0.000000071 0.000000130 -0.000000138 5 7 -0.000000151 -0.000000052 0.000000498 6 7 0.000000116 -0.000000112 0.000000812 7 7 0.000000001 0.000000055 0.000000902 8 7 0.000000147 -0.000000204 -0.000000323 9 7 -0.000000441 -0.000001267 -0.000000675 10 6 0.000000063 -0.000000134 0.000000449 11 6 0.000000312 0.000000339 0.000000773 12 6 0.000000291 0.000000003 0.000000234 13 6 0.000000224 0.000000371 0.000000189 14 6 0.000000186 0.000000068 -0.000000151 15 6 -0.000000015 0.000000442 -0.000000308 16 6 -0.000000349 0.000000028 -0.000000331 17 6 -0.000000163 -0.000000335 -0.000000511 18 6 -0.000000402 -0.000000488 0.000000108 19 6 -0.000000268 -0.000001174 -0.000000554 20 6 -0.000000201 -0.000000540 -0.000000434 21 6 -0.000000260 -0.000000822 -0.000000512 22 6 -0.000000252 -0.000001019 -0.000000534 23 6 -0.000000383 -0.000000924 -0.000000446 24 6 -0.000000309 -0.000000685 -0.000000550 25 6 -0.000000179 -0.000000536 -0.000000397 26 6 0.000000176 0.000000508 0.000000116 27 6 0.000000275 0.000000573 0.000000114 28 6 0.000000174 0.000000893 0.000000166 29 6 0.000000372 0.000000981 0.000000391 30 6 0.000000294 0.000000859 0.000000415 31 6 0.000000046 0.000000720 0.000000152 32 1 0.000000013 -0.000000222 0.000000780 33 1 0.000000172 0.000000383 0.000000780 34 1 -0.000000092 -0.000000037 0.000000128 35 1 0.000000101 0.000000397 -0.000000056 36 1 -0.000000132 -0.000000582 -0.000000454 37 1 -0.000000249 -0.000000872 -0.000000379 38 1 -0.000000342 -0.000001199 -0.000000499 39 1 -0.000000217 -0.000000679 -0.000000509 40 1 -0.000000127 -0.000000362 -0.000000454 41 1 0.000000101 0.000000558 0.000000137 42 1 0.000000353 0.000001182 0.000000450 43 1 0.000000290 0.000000986 0.000000462 44 1 0.000000089 0.000000166 0.000000389 45 1 -0.000000045 -0.000000086 0.000000351 46 1 0.000000079 0.000000382 -0.000000399 47 1 0.000000037 0.000000390 -0.000000496 48 1 0.000000120 0.000000609 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000060 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= -1.36D-11 DEPred=-1.16D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.70878111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 -0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.404191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974937 6.691587 2 9 0 -2.003628 10.810982 2.800686 3 9 0 2.378697 9.373302 -0.043533 4 8 0 1.081969 8.428586 4.470360 5 7 0 1.113418 11.198616 5.093704 6 7 0 2.112953 10.926788 5.956967 7 7 0 2.706313 12.604639 4.562068 8 7 0 -0.487938 7.381306 6.489930 9 7 0 3.762715 4.214034 11.975184 10 6 0 3.041592 11.794656 5.598153 11 6 0 1.484703 12.195798 4.270876 12 6 0 -0.111034 10.433426 5.112743 13 6 0 -0.055893 9.193763 4.179899 14 6 0 -1.351451 8.339798 4.376189 15 6 0 -1.360899 7.115035 3.454434 16 6 0 -1.473503 7.892410 5.806008 17 6 0 -2.183344 7.278054 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979415 4.694987 11.263830 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114463 6.364962 10.059893 22 6 0 0.815833 5.791440 10.910035 23 6 0 2.015228 5.285470 10.389867 24 6 0 2.268800 5.362906 9.014382 25 6 0 1.328909 5.935765 8.172653 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180774 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325423 10.512480 0.051789 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438549 2.106960 32 1 0 3.993757 11.848196 6.108803 33 1 0 0.841405 12.589011 3.495948 34 1 0 0.910508 7.991733 5.326744 35 1 0 -2.211838 8.971953 4.139190 36 1 0 -2.733394 7.070423 8.955206 37 1 0 -1.028007 6.773350 10.479559 38 1 0 0.624595 5.739880 11.976441 39 1 0 3.197495 4.971848 8.612775 40 1 0 1.520072 5.989932 7.106780 41 1 0 1.956584 8.684930 2.416851 42 1 0 0.447564 10.832064 -0.976952 43 1 0 -1.582526 11.482805 0.372538 44 1 0 -0.939808 11.085912 4.832632 45 1 0 -0.256301 10.108681 6.144615 46 1 0 -0.477075 6.499357 3.636590 47 1 0 -2.252735 6.509386 3.634591 48 1 0 -1.361420 7.422659 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637519 4.240817 4.790534 0.000000 5 N 5.437621 3.888980 5.596776 2.839474 0.000000 6 N 5.918181 5.188619 6.204026 3.084468 1.348401 7 N 7.623473 5.338841 5.635639 4.481776 2.190172 8 N 2.553851 5.260277 7.407548 2.764067 4.368711 9 N 9.343694 12.686286 13.152304 9.015056 10.156669 10 C 7.200600 5.852153 6.175031 4.054931 2.080286 11 C 6.592666 4.030835 5.232574 3.793925 1.345091 12 C 4.083414 3.011656 5.823212 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713133 3.807953 5.596438 2.953833 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328846 9.522847 4.978923 5.913608 18 C 2.540977 6.344311 8.776017 4.075626 5.330347 19 C 8.184336 11.569828 12.251692 7.980683 9.156943 20 C 3.980198 7.628675 9.475721 4.753254 6.040093 21 C 4.696307 8.719640 10.832597 6.077242 7.038106 22 C 6.070203 9.945185 11.629829 6.963820 7.947064 23 C 6.760149 10.211667 11.211526 6.766884 7.989237 24 C 6.292574 9.302966 9.906622 5.608484 7.124755 25 C 4.977724 7.983206 8.967966 4.470135 6.101144 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656087 28 C 7.587223 4.076509 1.342097 4.031136 4.674178 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917965 2.342494 3.607040 4.794258 4.712974 31 C 5.597730 1.353304 4.065543 3.683144 3.682950 32 H 7.984180 6.927344 6.825303 4.780873 3.122297 33 H 6.780866 3.426221 5.023145 4.279776 2.135419 34 H 4.107565 4.777167 5.736216 0.976541 3.221736 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238954 10.602547 6.042801 6.837480 37 H 4.420318 8.730372 11.362255 6.580447 7.292195 38 H 6.767613 10.808243 12.679054 7.986213 8.798229 39 H 7.118221 9.743077 9.745506 5.795178 7.449824 40 H 4.921004 7.362162 7.956846 3.617966 5.598949 41 H 6.556374 4.511176 2.589502 2.246678 3.767637 42 H 8.866000 4.503258 2.593942 5.987686 6.118054 43 H 7.358192 2.554325 4.507150 5.763674 5.444106 44 H 4.150875 2.310001 6.141864 3.358601 2.072823 45 H 3.490231 3.837739 6.765883 2.723383 2.041691 46 H 4.206345 4.649646 5.473417 2.616814 5.170675 47 H 3.463878 4.388756 6.571207 3.937269 5.953896 48 H 4.608628 3.471173 4.877815 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418964 0.000000 9 N 9.165245 11.246000 7.628085 0.000000 10 C 1.320725 1.357187 5.721058 9.932390 0.000000 11 C 2.201814 1.320710 5.656398 11.324939 2.084822 12 C 2.429452 3.599284 3.369590 10.038917 3.468086 13 C 3.296246 4.405667 2.967811 10.007294 4.286082 14 C 4.603637 5.889726 2.476340 10.045962 5.720845 15 C 5.732345 6.921331 3.169731 10.357143 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012179 8.027269 2.305312 7.756419 7.328320 18 C 5.224957 7.352868 1.377459 6.859067 6.529220 19 C 8.230972 10.370670 6.482976 1.162281 9.083450 20 C 5.612498 7.850213 2.461055 5.390268 6.832291 21 C 6.527300 8.781596 3.730560 4.829838 7.703855 22 C 7.251704 9.502120 4.874918 3.508114 8.319177 23 C 7.175279 9.381422 5.086047 2.591316 8.147604 24 C 6.350501 8.512180 4.248105 3.509706 7.323608 25 C 5.516729 7.707622 2.867417 4.831874 6.624797 26 C 4.029903 4.367321 4.424534 11.343385 4.657589 27 C 4.405099 4.470037 5.182395 11.512814 4.780381 28 C 5.492080 5.049187 6.531707 12.827134 5.631154 29 C 6.183692 5.512566 7.205238 13.915917 6.307433 30 C 5.923178 5.425254 6.685441 13.785932 6.214358 31 C 4.914943 4.873023 5.359981 12.565625 5.439389 32 H 2.099874 2.149909 6.339082 9.630588 1.081780 33 H 3.230547 2.148194 6.152338 12.270767 3.145010 34 H 3.233822 5.008847 1.918665 8.161363 4.367769 35 H 5.082275 6.128903 3.320838 10.942389 6.139606 36 H 6.880993 8.917265 3.349076 7.712241 8.181604 37 H 6.897138 9.108555 4.071661 5.633650 8.099585 38 H 8.084139 10.316560 5.833852 3.489413 9.120568 39 H 6.609906 8.654998 4.888188 3.492785 7.460762 40 H 5.103541 7.185894 2.519629 5.646646 6.187552 41 H 4.193185 4.530802 4.925961 10.705734 4.579118 42 H 7.131741 6.238967 8.278720 14.917988 7.133552 43 H 6.719492 6.099575 7.445999 14.697892 6.984753 44 H 3.257115 3.959032 4.083494 10.970527 4.115810 45 H 2.513539 4.184656 2.758889 9.213842 3.743960 46 H 5.629790 6.947297 2.986553 9.629676 6.653491 47 H 6.630694 7.912299 3.468100 10.536592 7.734311 48 H 6.079511 6.931706 4.176624 11.319175 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204848 4.782259 4.812764 3.912266 4.670031 18 C 6.663247 4.379509 4.266000 3.667915 4.343605 19 C 10.363287 8.961944 8.923797 8.915192 9.256438 20 C 7.376892 5.359673 5.278812 4.930374 5.474304 21 C 8.370704 6.405209 6.525325 6.142850 6.763749 22 C 9.248871 7.484365 7.591471 7.340463 7.878836 23 C 9.245330 7.672710 7.624172 7.538419 7.927532 24 C 8.354882 6.826168 6.591804 6.594007 6.867146 25 C 7.378085 5.627205 5.336132 5.232289 5.557638 26 C 3.298289 2.514117 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662263 28 C 4.377266 4.721314 3.806760 4.767251 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392171 3.848247 4.420255 4.636862 31 C 3.670339 3.108360 2.562048 3.123347 3.615403 32 H 3.129561 4.454550 5.212135 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372495 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124330 5.740304 5.872064 4.948583 5.669587 37 H 8.617679 6.560466 6.818293 6.309477 7.041303 38 H 10.089321 8.347508 8.554440 8.272132 8.857644 39 H 8.600650 7.281856 6.932495 7.069983 7.209764 40 H 6.823222 5.136276 4.616799 4.606913 4.785968 41 H 3.998284 3.821010 2.723475 3.860210 3.814033 42 H 5.520428 6.128240 5.434208 6.172840 6.060035 43 H 5.011317 5.073069 4.697481 5.095205 5.350198 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217809 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403748 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288322 6.759535 27 C 4.869352 7.232395 6.549339 10.522919 7.366381 28 C 6.123722 8.524807 7.901938 11.858101 8.746118 29 C 6.573579 8.983548 8.547985 12.907237 9.543143 30 C 5.868355 8.212471 7.959487 12.726232 9.090405 31 C 4.526731 6.850619 6.606917 11.485191 7.761880 32 H 6.755062 7.924994 7.037814 8.875336 7.129687 33 H 5.723045 7.621145 7.213002 11.279481 8.074443 34 H 2.433735 4.182065 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738463 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684992 4.592127 2.151248 41 H 4.886714 7.129846 6.270822 9.758835 6.901162 42 H 7.638102 10.050519 9.624705 13.925183 10.613748 43 H 6.513480 8.772832 8.661210 13.620060 9.866841 44 H 3.380938 5.136974 5.004843 9.877476 6.125020 45 H 2.551096 3.918040 3.530341 8.123073 4.475485 46 H 2.764025 4.794100 4.184391 8.566088 5.079598 47 H 2.689798 4.480959 4.392636 9.427234 5.577712 48 H 3.434260 5.704089 5.399931 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033059 9.074293 9.028005 7.919018 6.708082 27 C 8.699059 9.606954 9.361169 8.138790 7.053650 28 C 10.081863 10.990135 10.720329 9.476314 8.415476 29 C 10.842396 11.850326 11.706961 10.517742 9.375593 30 C 10.324178 11.431932 11.451324 10.356734 9.125761 31 C 8.970227 10.101683 10.182170 9.139731 7.877114 32 H 7.909137 8.356754 8.081551 7.312787 6.805713 33 H 9.096034 10.058644 10.111661 9.203649 8.147080 34 H 5.108782 6.001949 5.846322 4.728040 3.535712 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928619 4.249020 5.271975 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251519 9.044765 8.667684 7.393290 6.409457 42 H 11.919849 12.916809 12.744679 11.534961 10.414691 43 H 11.054066 12.214033 12.316561 11.267979 10.004394 44 H 7.091743 8.249153 8.559218 7.780423 6.544221 45 H 5.418944 6.518993 6.815084 6.093774 4.902964 46 H 6.434933 7.421304 7.300126 6.144265 4.914782 47 H 6.773298 7.928660 8.083763 7.120452 5.809581 48 H 7.826725 8.928721 8.928240 7.816230 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629537 5.615724 6.440110 7.206125 7.217652 33 H 3.136288 3.644310 4.053008 4.054683 3.593221 34 H 3.193806 3.608975 4.993722 5.875512 5.632330 35 H 2.760739 4.038473 4.995555 5.051512 4.098464 36 H 7.294989 8.308513 9.595731 10.023719 9.207846 37 H 8.336880 9.143945 10.513532 11.160253 10.517629 38 H 10.053577 10.631701 12.017008 12.847745 12.383263 39 H 8.141689 8.176635 9.460165 10.594238 10.575128 40 H 5.886805 6.115964 7.455503 8.464841 8.307026 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321230 3.652124 4.734629 5.440584 5.223458 47 H 4.004872 4.723970 5.637178 5.958870 5.405159 48 H 2.663115 3.187381 3.925212 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999035 4.948895 0.000000 35 H 2.827371 7.117694 4.776941 3.481402 0.000000 36 H 7.848135 8.728327 8.546198 5.224229 5.204021 37 H 9.140554 8.371122 9.278331 5.638599 6.814366 38 H 11.037100 9.115479 10.903044 7.026455 8.939472 39 H 9.435262 7.361255 9.473872 5.014780 8.079275 40 H 7.117547 6.436951 7.552916 2.747236 5.623717 41 H 3.368710 5.271323 4.201182 3.168954 4.519357 42 H 3.389584 7.988488 4.821702 6.929529 6.058659 43 H 2.135534 8.008320 4.105463 6.553393 4.570349 44 H 2.801736 5.152646 2.686774 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551828 3.022913 46 H 4.247161 7.396638 6.232340 2.647487 3.061983 47 H 4.426496 8.581567 6.823106 3.881603 2.514066 48 H 3.065147 7.872420 5.721180 3.743926 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306567 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807337 10.091248 7.329141 5.426692 42 H 11.086757 12.243451 13.919485 11.570096 9.483841 43 H 9.718838 11.164154 13.134046 11.538747 9.227556 44 H 6.027994 7.105895 9.058776 8.293885 6.098505 45 H 4.823528 5.523740 7.339796 6.663901 4.587522 46 H 5.805580 6.870576 8.446514 6.371668 4.036128 47 H 5.371661 6.958680 8.857632 7.539983 5.153640 48 H 6.700756 8.106612 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978336 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396255 6.058945 4.762470 4.400698 47 H 4.892264 6.873389 5.985405 4.909549 4.820881 48 H 3.550014 5.132249 4.546222 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900171285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2425 565. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000000065 -0.000000502 2 9 0.000000176 0.000000559 0.000000298 3 9 0.000000306 0.000000929 0.000000230 4 8 0.000000039 0.000000226 0.000000159 5 7 0.000000305 0.000000177 0.000000509 6 7 -0.000000024 -0.000000193 0.000000260 7 7 0.000000258 0.000000122 0.000000844 8 7 -0.000000197 -0.000000177 -0.000000143 9 7 -0.000000370 -0.000001298 -0.000000623 10 6 0.000000102 0.000000013 0.000000985 11 6 0.000000027 0.000000066 0.000000673 12 6 -0.000000225 0.000000144 0.000000434 13 6 -0.000000086 0.000000102 0.000000018 14 6 -0.000000087 0.000000429 -0.000000092 15 6 0.000000134 0.000000371 -0.000000370 16 6 0.000000160 -0.000000023 -0.000000084 17 6 -0.000000118 -0.000000507 -0.000000188 18 6 0.000000066 -0.000000289 -0.000000743 19 6 -0.000000349 -0.000001150 -0.000000531 20 6 -0.000000173 -0.000000644 -0.000000344 21 6 -0.000000252 -0.000000853 -0.000000343 22 6 -0.000000439 -0.000000985 -0.000000409 23 6 -0.000000263 -0.000000949 -0.000000662 24 6 -0.000000137 -0.000000730 -0.000000488 25 6 -0.000000222 -0.000000501 -0.000000462 26 6 0.000000102 0.000000513 0.000000294 27 6 0.000000089 0.000000676 0.000000231 28 6 0.000000323 0.000000831 0.000000366 29 6 0.000000201 0.000001013 0.000000354 30 6 0.000000254 0.000000918 0.000000325 31 6 0.000000340 0.000000582 0.000000458 32 1 0.000000087 -0.000000205 0.000000777 33 1 0.000000198 0.000000304 0.000000769 34 1 0.000000069 0.000000042 -0.000000259 35 1 0.000000028 0.000000209 -0.000000002 36 1 -0.000000248 -0.000000548 -0.000000376 37 1 -0.000000278 -0.000000918 -0.000000387 38 1 -0.000000367 -0.000001225 -0.000000489 39 1 -0.000000229 -0.000000633 -0.000000544 40 1 -0.000000139 -0.000000309 -0.000000377 41 1 0.000000184 0.000000480 0.000000069 42 1 0.000000334 0.000001188 0.000000414 43 1 0.000000313 0.000000983 0.000000461 44 1 0.000000083 0.000000133 0.000000450 45 1 0.000000078 -0.000000159 0.000000182 46 1 -0.000000015 0.000000325 -0.000000419 47 1 0.000000026 0.000000414 -0.000000475 48 1 0.000000099 0.000000608 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000060 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= -8.19D-12 DEPred=-1.40D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.67742265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 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 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.398803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691585 2 9 0 -2.003625 10.810993 2.800689 3 9 0 2.378683 9.373283 -0.043540 4 8 0 1.081967 8.428589 4.470357 5 7 0 1.113426 11.198614 5.093700 6 7 0 2.112953 10.926791 5.956974 7 7 0 2.706332 12.604625 4.562063 8 7 0 -0.487936 7.381313 6.489932 9 7 0 3.762718 4.214042 11.975188 10 6 0 3.041599 11.794653 5.598161 11 6 0 1.484723 12.195784 4.270865 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339804 4.376192 15 6 0 -1.360908 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806010 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863625 7.033494 7.768709 19 6 0 2.979418 4.694994 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114479 6.364929 10.059889 22 6 0 0.815817 5.791408 10.910032 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268818 5.362944 9.014389 25 6 0 1.328927 5.935801 8.172660 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972498 28 6 0 1.292588 9.728445 0.660364 29 6 0 0.325416 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993759 11.848195 6.108819 33 1 0 0.841434 12.588991 3.495925 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971959 4.139196 36 1 0 -2.733397 7.070414 8.955202 37 1 0 -1.028037 6.773288 10.479552 38 1 0 0.624567 5.739822 11.976435 39 1 0 3.197527 4.971913 8.612785 40 1 0 1.520102 5.989994 7.106791 41 1 0 1.956574 8.684918 2.416845 42 1 0 0.447555 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372539 44 1 0 -0.939803 11.085920 4.832633 45 1 0 -0.256294 10.108685 6.144613 46 1 0 -0.477087 6.499358 3.636593 47 1 0 -2.252747 6.509396 3.634595 48 1 0 -1.361429 7.422664 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790531 0.000000 5 N 5.437631 3.888979 5.596779 2.839469 0.000000 6 N 5.918185 5.188619 6.204045 3.084473 1.348401 7 N 7.623483 5.338844 5.635646 4.481768 2.190172 8 N 2.553851 5.260279 7.407544 2.764067 4.368708 9 N 9.343695 12.686288 13.152306 9.015061 10.156666 10 C 7.200606 5.852155 6.175053 4.054933 2.080287 11 C 6.592679 4.030836 5.232567 3.793912 1.345090 12 C 4.083424 3.011653 5.823214 2.419771 1.444009 13 C 4.031018 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842297 15 C 3.713124 3.807957 5.596432 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328852 9.522843 4.978925 5.913617 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980688 9.156940 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719653 10.832605 6.077256 7.038132 22 C 6.070203 9.945196 11.629837 6.963833 7.947085 23 C 6.760150 10.211670 11.211526 6.766888 7.989235 24 C 6.292576 9.302961 9.906613 5.608478 7.124730 25 C 4.977727 7.983199 8.967955 4.470126 6.101117 26 C 5.258972 2.373200 3.623438 2.355921 3.014536 27 C 6.417997 3.622422 2.346361 2.645976 3.656089 28 C 7.587221 4.076508 1.342097 4.031134 4.674180 29 C 7.832238 3.615248 2.350053 4.943554 5.149044 30 C 6.917967 2.342494 3.607040 4.794256 4.712975 31 C 5.597733 1.353304 4.065544 3.683142 3.682949 32 H 7.984183 6.927347 6.825334 4.780878 3.122297 33 H 6.780883 3.426221 5.023119 4.279757 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284076 6.223284 3.354712 4.114180 36 H 2.448494 7.238959 10.602544 6.042804 6.837491 37 H 4.420317 8.730394 11.362271 6.580469 7.292241 38 H 6.767612 10.808260 12.679068 7.986231 8.798263 39 H 7.118223 9.743064 9.745488 5.795163 7.449781 40 H 4.921008 7.362147 7.956824 3.617940 5.598897 41 H 6.556371 4.511176 2.589501 2.246676 3.767640 42 H 8.865999 4.503258 2.593942 5.987683 6.118056 43 H 7.358196 2.554325 4.507151 5.763672 5.444106 44 H 4.150887 2.310000 6.141867 3.358601 2.072825 45 H 3.490244 3.837738 6.765882 2.723380 2.041690 46 H 4.206334 4.649651 5.473413 2.616820 5.170677 47 H 3.463864 4.388758 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165240 11.245988 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932379 0.000000 11 C 2.201813 1.320710 5.656392 11.324931 2.084822 12 C 2.429451 3.599286 3.369590 10.038919 3.468087 13 C 3.296252 4.405667 2.967811 10.007297 4.286087 14 C 4.603639 5.889726 2.476341 10.045965 5.720848 15 C 5.732351 6.921330 3.169734 10.357149 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012182 8.027277 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377458 6.859068 6.529218 19 C 8.230967 10.370659 6.482978 1.162281 9.083440 20 C 5.612496 7.850210 2.461056 5.390269 6.832287 21 C 6.527323 8.781621 3.730563 4.829838 7.703879 22 C 7.251724 9.502140 4.874921 3.508114 8.319196 23 C 7.175274 9.381413 5.086049 2.591316 8.147595 24 C 6.350471 8.512142 4.248105 3.509707 7.323570 25 C 5.516697 7.707585 2.867415 4.831875 6.624759 26 C 4.029912 4.367323 4.424533 11.343388 4.657599 27 C 4.405114 4.470040 5.182393 11.512817 4.780397 28 C 5.492096 5.049192 6.531704 12.827137 5.631172 29 C 6.183705 5.512573 7.205237 13.915920 6.307449 30 C 5.923186 5.425260 6.685441 13.785935 6.214369 31 C 4.914948 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339075 9.630574 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233825 5.008839 1.918665 8.161368 4.367768 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880997 8.917276 3.349076 7.712243 8.181609 37 H 6.897182 9.108605 4.071667 5.633649 8.099631 38 H 8.084173 10.316597 5.833855 3.489412 9.120603 39 H 6.609857 8.654935 4.888185 3.492787 7.460700 40 H 5.103481 7.185828 2.519624 5.646647 6.187486 41 H 4.193205 4.530805 4.925957 10.705737 4.579137 42 H 7.131754 6.238975 8.278719 14.917991 7.133570 43 H 6.719498 6.099581 7.446000 14.697895 6.984763 44 H 3.257112 3.959037 4.083495 10.970528 4.115810 45 H 2.513531 4.184655 2.758887 9.213842 3.743955 46 H 5.629800 6.947297 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536601 7.734315 48 H 6.079517 6.931705 4.176626 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782268 4.812767 3.912264 4.670025 18 C 6.663250 4.379513 4.266001 3.667915 4.343603 19 C 10.363281 8.961946 8.923801 8.915196 9.256443 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370730 6.405232 6.525339 6.142854 6.763746 22 C 9.248892 7.484383 7.591483 7.340467 7.878834 23 C 9.245325 7.672712 7.624175 7.538422 7.927537 24 C 8.354851 6.826154 6.591797 6.594008 6.867156 25 C 7.378053 5.627189 5.336123 5.232289 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581058 2.532266 3.619929 3.662259 28 C 4.377259 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392170 3.848246 4.420256 4.636862 31 C 3.670336 3.108359 2.562047 3.123348 3.615404 32 H 3.129562 4.454551 5.212142 6.624357 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124345 5.740313 5.872067 4.948581 5.669580 37 H 8.617728 6.560504 6.818315 6.309484 7.041296 38 H 10.089357 8.347536 8.554457 8.272138 8.857640 39 H 8.600598 7.281829 6.932480 7.069982 7.209777 40 H 6.823164 5.136240 4.616777 4.606910 4.785984 41 H 3.998276 3.821013 2.723475 3.860207 3.814027 42 H 5.520425 6.128241 5.434207 6.172839 6.060031 43 H 5.011317 5.073068 4.697480 5.095206 5.350199 44 H 2.725016 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217813 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288325 6.759536 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850622 6.606919 11.485193 7.761882 32 H 6.755060 7.924995 7.037809 8.875323 7.129680 33 H 5.723045 7.621160 7.213006 11.279476 8.074445 34 H 2.433736 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738457 2.728261 4.581932 2.162283 38 H 6.863650 5.067401 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758838 6.901161 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380942 5.136984 5.004848 9.877478 6.125024 45 H 2.551098 3.918052 3.530346 8.123073 4.475488 46 H 2.764023 4.794091 4.184388 8.566094 5.079598 47 H 2.689797 4.480950 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033071 9.074304 9.028007 7.919010 6.708073 27 C 8.699069 9.606963 9.361170 8.138782 7.053639 28 C 10.081873 10.990144 10.720330 9.476306 8.415466 29 C 10.842407 11.850336 11.706963 10.517735 9.375584 30 C 10.324190 11.431943 11.451326 10.356728 9.125754 31 C 8.970239 10.101693 10.182172 9.139724 7.877106 32 H 7.909158 8.356771 8.081539 7.312745 6.805672 33 H 9.096062 10.058666 10.111657 9.203620 8.147050 34 H 5.108796 6.001962 5.846326 4.728034 3.535703 35 H 6.800746 8.070120 8.398167 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251529 9.044775 8.667686 7.393281 6.409446 42 H 11.919860 12.916819 12.744681 11.534954 10.414682 43 H 11.054078 12.214044 12.316564 11.267973 10.004388 44 H 7.091764 8.249171 8.559220 7.780410 6.544206 45 H 5.418968 6.519012 6.815085 6.093757 4.902944 46 H 6.434928 7.421301 7.300130 6.144276 4.914793 47 H 6.773291 7.928655 8.083770 7.120470 5.809598 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615746 6.440135 7.206147 7.217667 33 H 3.136271 3.644286 4.052983 4.054664 3.593207 34 H 3.193804 3.608972 4.993718 5.875509 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098468 36 H 7.294990 8.308511 9.595730 10.023719 9.207848 37 H 8.336900 9.143963 10.513549 11.160272 10.517649 38 H 10.053593 10.631716 12.017023 12.847761 12.383279 39 H 8.141674 8.176619 9.460148 10.594223 10.575114 40 H 5.886784 6.115941 7.455482 8.464822 8.307009 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321233 3.652123 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827375 7.117698 4.776945 3.481403 0.000000 36 H 7.848138 8.728328 8.546216 5.224233 5.204018 37 H 9.140574 8.371166 9.278382 5.638620 6.814372 38 H 11.037116 9.115514 10.903082 7.026472 8.939476 39 H 9.435248 7.361187 9.473822 5.014765 8.079272 40 H 7.117529 6.436881 7.552861 2.747208 5.623713 41 H 3.368710 5.271349 4.201159 3.168951 4.519356 42 H 3.389585 7.988512 4.821684 6.929527 6.058660 43 H 2.135534 8.008332 4.105455 6.553392 4.570353 44 H 2.801736 5.152645 2.686785 3.638924 2.562765 45 H 4.102392 4.592399 3.791104 2.551827 3.022914 46 H 4.247165 7.396650 6.232328 2.647492 3.061983 47 H 4.426496 8.581573 6.823097 3.881606 2.514063 48 H 3.065148 7.872429 5.721166 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306552 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761952 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807354 10.091263 7.329123 5.426667 42 H 11.086756 12.243470 13.919501 11.570080 9.483822 43 H 9.718841 11.164175 13.134062 11.538733 9.227540 44 H 6.028005 7.105932 9.058803 8.293860 6.098474 45 H 4.823540 5.523781 7.339825 6.663871 4.587482 46 H 5.805570 6.870566 8.446508 6.371685 4.036149 47 H 5.371650 6.958664 8.857622 7.540008 5.153670 48 H 6.700749 8.106607 9.918252 8.081830 5.696873 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985404 4.909550 4.820881 48 H 3.550007 5.132244 4.546223 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899068457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2815 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2405 71. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000000193 -0.000000067 2 9 0.000000213 0.000000526 0.000000322 3 9 0.000000240 0.000000996 0.000000253 4 8 0.000000042 0.000000118 -0.000000122 5 7 -0.000000078 -0.000000035 0.000000515 6 7 0.000000058 -0.000000064 0.000000766 7 7 0.000000017 0.000000154 0.000000803 8 7 -0.000000059 -0.000000140 -0.000000314 9 7 -0.000000423 -0.000001278 -0.000000659 10 6 0.000000043 -0.000000259 0.000000547 11 6 0.000000209 0.000000260 0.000000802 12 6 0.000000311 0.000000017 0.000000245 13 6 0.000000223 0.000000415 0.000000188 14 6 0.000000158 0.000000059 -0.000000105 15 6 -0.000000004 0.000000441 -0.000000310 16 6 -0.000000155 -0.000000048 -0.000000260 17 6 -0.000000124 -0.000000353 -0.000000465 18 6 -0.000000220 -0.000000504 -0.000000013 19 6 -0.000000362 -0.000001115 -0.000000642 20 6 -0.000000213 -0.000000536 -0.000000478 21 6 -0.000000246 -0.000000831 -0.000000523 22 6 -0.000000172 -0.000001061 -0.000000541 23 6 -0.000000360 -0.000000938 -0.000000418 24 6 -0.000000351 -0.000000666 -0.000000511 25 6 -0.000000182 -0.000000537 -0.000000372 26 6 0.000000200 0.000000503 0.000000084 27 6 0.000000239 0.000000575 0.000000155 28 6 0.000000182 0.000000876 0.000000186 29 6 0.000000374 0.000000993 0.000000361 30 6 0.000000262 0.000000865 0.000000452 31 6 0.000000040 0.000000705 0.000000184 32 1 0.000000043 -0.000000203 0.000000786 33 1 0.000000200 0.000000385 0.000000789 34 1 -0.000000079 -0.000000032 0.000000118 35 1 0.000000114 0.000000393 -0.000000063 36 1 -0.000000174 -0.000000600 -0.000000397 37 1 -0.000000279 -0.000000874 -0.000000370 38 1 -0.000000356 -0.000001207 -0.000000516 39 1 -0.000000225 -0.000000658 -0.000000504 40 1 -0.000000126 -0.000000351 -0.000000430 41 1 0.000000091 0.000000566 0.000000126 42 1 0.000000357 0.000001184 0.000000438 43 1 0.000000289 0.000000990 0.000000456 44 1 0.000000115 0.000000150 0.000000397 45 1 -0.000000043 -0.000000064 0.000000315 46 1 0.000000063 0.000000392 -0.000000405 47 1 0.000000035 0.000000384 -0.000000501 48 1 0.000000119 0.000000602 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 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=-1.40D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.33776497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 -0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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0.00000 0.00736 D84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D85 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11678 D88 0.01545 0.00000 0.00000 0.00000 0.00000 0.01545 D89 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D96 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12591 D102 0.01420 -0.00000 0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000012 0.000004 NO Predicted change in Energy=-5.911230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003627 10.810986 2.800687 3 9 0 2.378690 9.373294 -0.043537 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093702 6 7 0 2.112953 10.926790 5.956971 7 7 0 2.706321 12.604633 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762716 4.214036 11.975185 10 6 0 3.041595 11.794655 5.598156 11 6 0 1.484712 12.195792 4.270871 12 6 0 -0.111032 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351452 8.339801 4.376190 15 6 0 -1.360902 7.115038 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979416 4.694989 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114470 6.364948 10.059891 22 6 0 0.815826 5.791426 10.910033 23 6 0 2.015228 5.285471 10.389868 24 6 0 2.268807 5.362922 9.014385 25 6 0 1.328917 5.935780 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972499 28 6 0 1.292592 9.728451 0.660366 29 6 0 0.325419 10.512477 0.051787 30 6 0 -0.793237 10.871530 0.796051 31 6 0 -0.902961 10.438550 2.106961 32 1 0 3.993758 11.848196 6.108810 33 1 0 0.841417 12.589003 3.495938 34 1 0 0.910508 7.991734 5.326743 35 1 0 -2.211839 8.971956 4.139193 36 1 0 -2.733395 7.070420 8.955204 37 1 0 -1.028020 6.773324 10.479556 38 1 0 0.624583 5.739855 11.976439 39 1 0 3.197508 4.971875 8.612779 40 1 0 1.520085 5.989958 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447559 10.832060 -0.976954 43 1 0 -1.582527 11.482807 0.372538 44 1 0 -0.939806 11.085915 4.832632 45 1 0 -0.256299 10.108684 6.144614 46 1 0 -0.477079 6.499358 3.636591 47 1 0 -2.252739 6.509390 3.634593 48 1 0 -1.361423 7.422661 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437625 3.888980 5.596778 2.839472 0.000000 6 N 5.918182 5.188619 6.204035 3.084471 1.348401 7 N 7.623477 5.338842 5.635642 4.481773 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368710 9 N 9.343694 12.686286 13.152306 9.015057 10.156669 10 C 7.200602 5.852154 6.175041 4.054932 2.080286 11 C 6.592671 4.030836 5.232572 3.793920 1.345090 12 C 4.083418 3.011654 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713130 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328848 9.522846 4.978924 5.913612 18 C 2.540977 6.344312 8.776017 4.075627 5.330349 19 C 8.184337 11.569829 12.251693 7.980685 9.156942 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719645 10.832601 6.077248 7.038117 22 C 6.070202 9.945189 11.629833 6.963825 7.947073 23 C 6.760149 10.211668 11.211527 6.766885 7.989237 24 C 6.292574 9.302963 9.906619 5.608481 7.124745 25 C 4.977725 7.983202 8.967962 4.470131 6.101133 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.417999 3.622422 2.346361 2.645978 3.656088 28 C 7.587222 4.076508 1.342097 4.031136 4.674180 29 C 7.832238 3.615248 2.350053 4.943556 5.149043 30 C 6.917965 2.342494 3.607040 4.794258 4.712975 31 C 5.597730 1.353304 4.065544 3.683144 3.682950 32 H 7.984181 6.927345 6.825317 4.780875 3.122297 33 H 6.780872 3.426222 5.023134 4.279768 2.135418 34 H 4.107565 4.777166 5.736216 0.976541 3.221734 35 H 2.841473 2.284071 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602547 6.042802 6.837485 37 H 4.420317 8.730381 11.362262 6.580456 7.292215 38 H 6.767612 10.808250 12.679061 7.986220 8.798244 39 H 7.118222 9.743071 9.745500 5.795171 7.449807 40 H 4.921006 7.362155 7.956838 3.617955 5.598927 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865999 4.503258 2.593942 5.987686 6.118056 43 H 7.358193 2.554325 4.507151 5.763674 5.444106 44 H 4.150880 2.310000 6.141865 3.358601 2.072824 45 H 3.490236 3.837737 6.765883 2.723382 2.041690 46 H 4.206341 4.649647 5.473415 2.616816 5.170675 47 H 3.463873 4.388756 6.571204 3.937270 5.953895 48 H 4.608625 3.471174 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418961 0.000000 9 N 9.165244 11.245996 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932386 0.000000 11 C 2.201814 1.320710 5.656396 11.324936 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296248 4.405667 2.967811 10.007295 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732348 6.921330 3.169732 10.357145 6.773208 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012180 8.027272 2.305312 7.756419 7.328321 18 C 5.224957 7.352868 1.377458 6.859067 6.529219 19 C 8.230971 10.370666 6.482976 1.162281 9.083447 20 C 5.612497 7.850212 2.461055 5.390268 6.832289 21 C 6.527310 8.781607 3.730561 4.829838 7.703866 22 C 7.251713 9.502129 4.874919 3.508114 8.319185 23 C 7.175278 9.381419 5.086048 2.591316 8.147601 24 C 6.350489 8.512165 4.248105 3.509706 7.323593 25 C 5.516716 7.707607 2.867416 4.831874 6.624781 26 C 4.029908 4.367322 4.424534 11.343386 4.657594 27 C 4.405106 4.470038 5.182395 11.512816 4.780388 28 C 5.492088 5.049189 6.531706 12.827136 5.631162 29 C 6.183699 5.512570 7.205238 13.915919 6.307441 30 C 5.923182 5.425257 6.685441 13.785934 6.214363 31 C 4.914945 4.873025 5.359981 12.565626 5.439392 32 H 2.099875 2.149909 6.339079 9.630583 1.081780 33 H 3.230547 2.148194 6.152337 12.270765 3.145010 34 H 3.233824 5.008843 1.918664 8.161364 4.367769 35 H 5.082275 6.128904 3.320838 10.942389 6.139607 36 H 6.880995 8.917270 3.349076 7.712241 8.181606 37 H 6.897157 9.108577 4.071664 5.633649 8.099605 38 H 8.084154 10.316576 5.833853 3.489413 9.120583 39 H 6.609886 8.654972 4.888186 3.492786 7.460736 40 H 5.103516 7.185866 2.519627 5.646646 6.187525 41 H 4.193194 4.530803 4.925960 10.705736 4.579126 42 H 7.131748 6.238971 8.278720 14.917990 7.133561 43 H 6.719495 6.099578 7.445999 14.697893 6.984758 44 H 3.257114 3.959034 4.083495 10.970529 4.115810 45 H 2.513536 4.184655 2.758889 9.213843 3.743958 46 H 5.629794 6.947296 2.986554 9.629678 6.653493 47 H 6.630696 7.912299 3.468101 10.536594 7.734312 48 H 6.079514 6.931705 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663249 4.379511 4.266001 3.667915 4.343604 19 C 10.363285 8.961945 8.923799 8.915193 9.256439 20 C 7.376892 5.359676 5.278813 4.930374 5.474304 21 C 8.370716 6.405219 6.525331 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245329 7.672712 7.624173 7.538420 7.927534 24 C 8.354869 6.826162 6.591801 6.594007 6.867149 25 C 7.378072 5.627199 5.336128 5.232288 5.557642 26 C 3.298287 2.514117 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360860 4.392170 3.848246 4.420255 4.636862 31 C 3.670339 3.108359 2.562048 3.123347 3.615402 32 H 3.129562 4.454550 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372491 2.655412 1.921994 2.478137 3.071390 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124336 5.740308 5.872065 4.948582 5.669584 37 H 8.617700 6.560482 6.818302 6.309480 7.041300 38 H 10.089337 8.347520 8.554447 8.272134 8.857642 39 H 8.600629 7.281845 6.932489 7.069982 7.209769 40 H 6.823198 5.136261 4.616789 4.606911 4.785974 41 H 3.998281 3.821012 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172839 6.060033 43 H 5.011318 5.073069 4.697480 5.095205 5.350198 44 H 2.725011 1.091360 2.188057 2.814060 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288323 6.759535 27 C 4.869352 7.232395 6.549339 10.522920 7.366381 28 C 6.123721 8.524807 7.901938 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755061 7.924995 7.037812 8.875332 7.129685 33 H 5.723045 7.621152 7.213004 11.279479 8.074444 34 H 2.433735 4.182066 3.166855 7.099150 3.777695 35 H 2.118687 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758837 6.901162 42 H 7.638101 10.050519 9.624705 13.925185 10.613749 43 H 6.513480 8.772833 8.661210 13.620061 9.866841 44 H 3.380940 5.136979 5.004845 9.877478 6.125022 45 H 2.551097 3.918045 3.530343 8.123074 4.475487 46 H 2.764025 4.794097 4.184390 8.566090 5.079598 47 H 2.689797 4.480955 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074298 9.028006 7.919015 6.708079 27 C 8.699064 9.606958 9.361170 8.138787 7.053646 28 C 10.081868 10.990139 10.720330 9.476311 8.415472 29 C 10.842401 11.850331 11.706962 10.517739 9.375589 30 C 10.324183 11.431937 11.451325 10.356732 9.125758 31 C 8.970232 10.101687 10.182171 9.139728 7.877111 32 H 7.909146 8.356762 8.081547 7.312770 6.805696 33 H 9.096046 10.058654 10.111660 9.203637 8.147068 34 H 5.108787 6.001954 5.846323 4.728037 3.535708 35 H 6.800744 8.070118 8.398167 7.541142 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044770 8.667685 7.393287 6.409453 42 H 11.919854 12.916814 12.744680 11.534959 10.414687 43 H 11.054071 12.214038 12.316562 11.267976 10.004391 44 H 7.091753 8.249162 8.559220 7.780418 6.544215 45 H 5.418955 6.519002 6.815086 6.093767 4.902957 46 H 6.434931 7.421302 7.300127 6.144269 4.914786 47 H 6.773294 7.928657 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629543 5.615734 6.440121 7.206136 7.217659 33 H 3.136281 3.644300 4.052998 4.054676 3.593216 34 H 3.193805 3.608974 4.993721 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051511 4.098464 36 H 7.294989 8.308513 9.595731 10.023719 9.207847 37 H 8.336889 9.143953 10.513540 11.160261 10.517637 38 H 10.053584 10.631708 12.017015 12.847752 12.383270 39 H 8.141683 8.176629 9.460158 10.594232 10.575122 40 H 5.886796 6.115955 7.455495 8.464833 8.307019 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429306 46 H 3.321230 3.652123 4.734627 5.440583 5.223458 47 H 4.004871 4.723968 5.637176 5.958867 5.405158 48 H 2.663114 3.187378 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999036 4.948889 0.000000 35 H 2.827371 7.117695 4.776942 3.481402 0.000000 36 H 7.848136 8.728328 8.546206 5.224230 5.204021 37 H 9.140562 8.371141 9.278353 5.638608 6.814369 38 H 11.037107 9.115495 10.903061 7.026462 8.939474 39 H 9.435256 7.361227 9.473851 5.014773 8.079273 40 H 7.117539 6.436922 7.552893 2.747224 5.623715 41 H 3.368710 5.271334 4.201172 3.168954 4.519356 42 H 3.389585 7.988499 4.821695 6.929529 6.058658 43 H 2.135534 8.008326 4.105461 6.553393 4.570349 44 H 2.801735 5.152645 2.686778 3.638923 2.562762 45 H 4.102393 4.592404 3.791101 2.551828 3.022913 46 H 4.247161 7.396642 6.232334 2.647489 3.061983 47 H 4.426495 8.581569 6.823102 3.881604 2.514066 48 H 3.065147 7.872424 5.721174 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761948 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807345 10.091255 7.329134 5.426683 42 H 11.086757 12.243459 13.919493 11.570090 9.483833 43 H 9.718838 11.164162 13.134053 11.538741 9.227549 44 H 6.027999 7.105912 9.058789 8.293875 6.098492 45 H 4.823533 5.523758 7.339809 6.663890 4.587506 46 H 5.805577 6.870572 8.446511 6.371675 4.036136 47 H 5.371657 6.958672 8.857627 7.539992 5.153652 48 H 6.700753 8.106610 9.918253 8.081823 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491014 6.396254 6.058945 4.762471 4.400699 47 H 4.892262 6.873387 5.985404 4.909549 4.820881 48 H 3.550012 5.132246 4.546221 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899679077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3142 761. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000117 -0.000000382 2 9 0.000000161 0.000000566 0.000000285 3 9 0.000000286 0.000000943 0.000000240 4 8 0.000000032 0.000000202 0.000000076 5 7 0.000000184 0.000000097 0.000000533 6 7 0.000000029 -0.000000142 0.000000365 7 7 0.000000217 0.000000114 0.000000844 8 7 -0.000000158 -0.000000149 -0.000000239 9 7 -0.000000366 -0.000001297 -0.000000616 10 6 0.000000082 -0.000000052 0.000000893 11 6 0.000000080 0.000000125 0.000000701 12 6 -0.000000080 0.000000114 0.000000389 13 6 -0.000000018 0.000000179 0.000000075 14 6 -0.000000058 0.000000345 -0.000000095 15 6 0.000000101 0.000000389 -0.000000351 16 6 0.000000133 -0.000000033 -0.000000132 17 6 -0.000000171 -0.000000450 -0.000000250 18 6 -0.000000037 -0.000000334 -0.000000574 19 6 -0.000000483 -0.000001073 -0.000000682 20 6 -0.000000194 -0.000000618 -0.000000359 21 6 -0.000000258 -0.000000861 -0.000000310 22 6 -0.000000291 -0.000001047 -0.000000476 23 6 -0.000000228 -0.000000977 -0.000000540 24 6 -0.000000184 -0.000000722 -0.000000392 25 6 -0.000000137 -0.000000538 -0.000000461 26 6 0.000000157 0.000000500 0.000000255 27 6 0.000000113 0.000000649 0.000000225 28 6 0.000000293 0.000000846 0.000000320 29 6 0.000000235 0.000001006 0.000000364 30 6 0.000000256 0.000000904 0.000000357 31 6 0.000000280 0.000000624 0.000000379 32 1 0.000000065 -0.000000203 0.000000772 33 1 0.000000186 0.000000329 0.000000758 34 1 0.000000050 0.000000032 -0.000000191 35 1 0.000000047 0.000000241 -0.000000006 36 1 -0.000000218 -0.000000560 -0.000000390 37 1 -0.000000283 -0.000000908 -0.000000393 38 1 -0.000000381 -0.000001216 -0.000000518 39 1 -0.000000245 -0.000000622 -0.000000541 40 1 -0.000000142 -0.000000305 -0.000000408 41 1 0.000000172 0.000000492 0.000000089 42 1 0.000000340 0.000001185 0.000000423 43 1 0.000000309 0.000000985 0.000000461 44 1 0.000000090 0.000000135 0.000000434 45 1 0.000000040 -0.000000129 0.000000226 46 1 0.000000007 0.000000338 -0.000000415 47 1 0.000000028 0.000000407 -0.000000481 48 1 0.000000103 0.000000605 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000459 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 0.000000043 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= 3.64D-12 DEPred=-5.91D-12 R=-6.15D-01 Trust test=-6.15D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.47983926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09289 A50 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94064 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00000 0.00000 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00000 -0.00000 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00000 -0.00000 0.04421 D14 -1.57045 -0.00000 0.00000 -0.00001 -0.00001 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00001 -0.00001 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52606 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61697 D19 -2.65787 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 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0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.566614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974931 6.691586 2 9 0 -2.003625 10.810996 2.800690 3 9 0 2.378680 9.373278 -0.043542 4 8 0 1.081967 8.428589 4.470357 5 7 0 1.113429 11.198613 5.093699 6 7 0 2.112953 10.926792 5.956977 7 7 0 2.706338 12.604620 4.562061 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762719 4.214045 11.975188 10 6 0 3.041601 11.794651 5.598163 11 6 0 1.484729 12.195781 4.270862 12 6 0 -0.111029 10.433432 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339806 4.376193 15 6 0 -1.360911 7.115043 3.454438 16 6 0 -1.473503 7.892417 5.806011 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694996 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114484 6.364919 10.059888 22 6 0 0.815813 5.791399 10.910030 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268823 5.362955 9.014391 25 6 0 1.328932 5.935812 8.172662 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180764 9.295838 1.972497 28 6 0 1.292585 9.728442 0.660362 29 6 0 0.325414 10.512472 0.051784 30 6 0 -0.793238 10.871532 0.796050 31 6 0 -0.902961 10.438555 2.106961 32 1 0 3.993761 11.848193 6.108822 33 1 0 0.841442 12.588986 3.495920 34 1 0 0.910507 7.991736 5.326741 35 1 0 -2.211842 8.971962 4.139198 36 1 0 -2.733399 7.070412 8.955202 37 1 0 -1.028046 6.773269 10.479551 38 1 0 0.624558 5.739804 11.976432 39 1 0 3.197536 4.971933 8.612788 40 1 0 1.520111 5.990012 7.106794 41 1 0 1.956572 8.684916 2.416844 42 1 0 0.447553 10.832052 -0.976957 43 1 0 -1.582527 11.482811 0.372538 44 1 0 -0.939801 11.085922 4.832633 45 1 0 -0.256293 10.108687 6.144613 46 1 0 -0.477090 6.499359 3.636593 47 1 0 -2.252749 6.509399 3.634596 48 1 0 -1.361432 7.422666 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437634 3.888979 5.596781 2.839468 0.000000 6 N 5.918187 5.188619 6.204050 3.084475 1.348401 7 N 7.623486 5.338845 5.635646 4.481766 2.190172 8 N 2.553851 5.260279 7.407544 2.764067 4.368707 9 N 9.343695 12.686288 13.152305 9.015060 10.156664 10 C 7.200608 5.852156 6.175058 4.054933 2.080287 11 C 6.592683 4.030837 5.232566 3.793909 1.345090 12 C 4.083426 3.011653 5.823215 2.419771 1.444009 13 C 4.031019 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842297 15 C 3.713123 3.807957 5.596430 2.953836 5.048275 16 C 1.735385 4.222688 7.158878 2.932896 4.257997 17 C 1.713459 6.328854 9.522843 4.978926 5.913620 18 C 2.540977 6.344316 8.776013 4.075628 5.330351 19 C 8.184338 11.569831 12.251692 7.980687 9.156938 20 C 3.980199 7.628679 9.475719 4.753258 6.040095 21 C 4.696307 8.719657 10.832608 6.077259 7.038139 22 C 6.070202 9.945199 11.629839 6.963835 7.947091 23 C 6.760150 10.211670 11.211525 6.766887 7.989234 24 C 6.292577 9.302958 9.906609 5.608474 7.124722 25 C 4.977727 7.983197 8.967951 4.470122 6.101109 26 C 5.258972 2.373200 3.623438 2.355922 3.014537 27 C 6.417997 3.622422 2.346361 2.645976 3.656090 28 C 7.587221 4.076509 1.342097 4.031134 4.674182 29 C 7.832238 3.615248 2.350053 4.943554 5.149045 30 C 6.917968 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984184 6.927348 6.825341 4.780879 3.122298 33 H 6.780887 3.426222 5.023114 4.279752 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284076 6.223283 3.354712 4.114180 36 H 2.448494 7.238961 10.602543 6.042804 6.837494 37 H 4.420316 8.730401 11.362276 6.580474 7.292255 38 H 6.767612 10.808264 12.679072 7.986235 8.798273 39 H 7.118224 9.743059 9.745482 5.795156 7.449767 40 H 4.921009 7.362141 7.956817 3.617931 5.598881 41 H 6.556370 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118058 43 H 7.358197 2.554325 4.507151 5.763672 5.444107 44 H 4.150891 2.310000 6.141868 3.358601 2.072826 45 H 3.490247 3.837737 6.765883 2.723380 2.041690 46 H 4.206332 4.649651 5.473410 2.616820 5.170677 47 H 3.463862 4.388758 6.571198 3.937273 5.953895 48 H 4.608618 3.471176 4.877805 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418955 0.000000 9 N 9.165237 11.245983 7.628086 0.000000 10 C 1.320725 1.357187 5.721050 9.932374 0.000000 11 C 2.201813 1.320710 5.656391 11.324928 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296253 4.405666 2.967811 10.007297 4.286088 14 C 4.603639 5.889725 2.476341 10.045965 5.720848 15 C 5.732352 6.921329 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012183 8.027280 2.305312 7.756420 7.328325 18 C 5.224956 7.352868 1.377458 6.859068 6.529217 19 C 8.230964 10.370655 6.482977 1.162281 9.083435 20 C 5.612495 7.850209 2.461056 5.390268 6.832285 21 C 6.527330 8.781628 3.730564 4.829838 7.703885 22 C 7.251729 9.502146 4.874921 3.508114 8.319201 23 C 7.175272 9.381410 5.086049 2.591316 8.147592 24 C 6.350461 8.512130 4.248104 3.509707 7.323558 25 C 5.516686 7.707573 2.867414 4.831874 6.624747 26 C 4.029915 4.367323 4.424533 11.343387 4.657601 27 C 4.405118 4.470040 5.182392 11.512817 4.780400 28 C 5.492101 5.049193 6.531704 12.827136 5.631176 29 C 6.183709 5.512575 7.205237 13.915919 6.307453 30 C 5.923188 5.425262 6.685441 13.785935 6.214372 31 C 4.914950 4.873027 5.359981 12.565627 5.439398 32 H 2.099875 2.149909 6.339073 9.630568 1.081780 33 H 3.230546 2.148194 6.152332 12.270757 3.145011 34 H 3.233825 5.008836 1.918665 8.161367 4.367767 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.880999 8.917279 3.349076 7.712243 8.181611 37 H 6.897195 9.108620 4.071669 5.633648 8.099645 38 H 8.084182 10.316608 5.833856 3.489412 9.120613 39 H 6.609841 8.654916 4.888184 3.492787 7.460681 40 H 5.103463 7.185808 2.519622 5.646646 6.187465 41 H 4.193209 4.530804 4.925957 10.705736 4.579140 42 H 7.131758 6.238977 8.278718 14.917990 7.133575 43 H 6.719500 6.099583 7.446000 14.697894 6.984765 44 H 3.257112 3.959038 4.083495 10.970528 4.115810 45 H 2.513530 4.184655 2.758887 9.213841 3.743954 46 H 5.629801 6.947295 2.986556 9.629684 6.653499 47 H 6.630699 7.912298 3.468105 10.536602 7.734315 48 H 6.079519 6.931704 4.176627 11.319181 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204863 4.782271 4.812768 3.912264 4.670023 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363278 8.961945 8.923800 8.915195 9.256444 20 C 7.376892 5.359679 5.278815 4.930376 5.474306 21 C 8.370738 6.405238 6.525342 6.142855 6.763745 22 C 9.248898 7.484389 7.591486 7.340468 7.878834 23 C 9.245323 7.672712 7.624174 7.538422 7.927537 24 C 8.354841 6.826148 6.591794 6.594007 6.867158 25 C 7.378043 5.627183 5.336120 5.232288 5.557650 26 C 3.298282 2.514117 1.523572 2.534598 2.995491 27 C 3.712754 3.581059 2.532266 3.619929 3.662257 28 C 4.377258 4.721315 3.806759 4.767248 4.655937 29 C 4.688087 5.080355 4.350369 5.121803 5.095514 30 C 4.360858 4.392170 3.848246 4.420255 4.636861 31 C 3.670337 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212143 6.624357 7.623711 33 H 1.081186 2.857923 3.577786 4.862016 5.900519 34 H 4.372482 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124349 5.740317 5.872068 4.948581 5.669578 37 H 8.617742 6.560515 6.818321 6.309486 7.041294 38 H 10.089368 8.347544 8.554462 8.272139 8.857638 39 H 8.600581 7.281820 6.932475 7.069980 7.209780 40 H 6.823146 5.136228 4.616769 4.606908 4.785988 41 H 3.998273 3.821014 2.723475 3.860206 3.814026 42 H 5.520425 6.128241 5.434207 6.172838 6.060030 43 H 5.011318 5.073068 4.697480 5.095206 5.350198 44 H 2.725017 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058073 4.217813 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522920 7.366380 28 C 6.123719 8.524806 7.901936 11.858102 8.746118 29 C 6.573577 8.983548 8.547984 12.907239 9.543143 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526733 6.850623 6.606919 11.485193 7.761883 32 H 6.755059 7.924996 7.037808 8.875317 7.129678 33 H 5.723046 7.621164 7.213007 11.279473 8.074445 34 H 2.433735 4.182069 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329978 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581931 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407104 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758837 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772837 8.661212 13.620062 9.866844 44 H 3.380944 5.136988 5.004850 9.877477 6.125026 45 H 2.551098 3.918055 3.530348 8.123072 4.475490 46 H 2.764023 4.794090 4.184388 8.566095 5.079599 47 H 2.689797 4.480948 4.392634 9.427242 5.577714 48 H 3.434259 5.704082 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074306 9.028007 7.919007 6.708070 27 C 8.699072 9.606966 9.361170 8.138778 7.053635 28 C 10.081876 10.990146 10.720330 9.476302 8.415462 29 C 10.842410 11.850339 11.706962 10.517731 9.375580 30 C 10.324193 11.431946 11.451326 10.356725 9.125751 31 C 8.970242 10.101696 10.182172 9.139721 7.877103 32 H 7.909164 8.356776 8.081535 7.312731 6.805659 33 H 9.096069 10.058672 10.111655 9.203611 8.147041 34 H 5.108798 6.001964 5.846326 4.728030 3.535699 35 H 6.800747 8.070121 8.398167 7.541140 6.166370 36 H 2.928612 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667685 7.393277 6.409441 42 H 11.919863 12.916822 12.744680 11.534951 10.414678 43 H 11.054082 12.214047 12.316564 11.267970 10.004385 44 H 7.091771 8.249176 8.559221 7.780406 6.544201 45 H 5.418975 6.519018 6.815085 6.093751 4.902938 46 H 6.434927 7.421300 7.300131 6.144279 4.914796 47 H 6.773288 7.928653 8.083770 7.120473 5.809602 48 H 7.826722 8.928720 8.928244 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629552 5.615750 6.440140 7.206152 7.217671 33 H 3.136267 3.644281 4.052978 4.054660 3.593205 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098468 36 H 7.294991 8.308511 9.595730 10.023719 9.207849 37 H 8.336907 9.143969 10.513555 11.160278 10.517655 38 H 10.053598 10.631720 12.017027 12.847765 12.383284 39 H 8.141668 8.176612 9.460142 10.594217 10.575109 40 H 5.886777 6.115934 7.455475 8.464815 8.307003 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978567 4.044928 45 H 3.459632 4.486916 5.711446 6.133839 5.429306 46 H 3.321232 3.652121 4.734625 5.440582 5.223459 47 H 4.004870 4.723964 5.637172 5.958864 5.405157 48 H 2.663113 3.187374 3.925205 4.234867 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479186 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999036 4.948877 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848139 8.728330 8.546221 5.224233 5.204019 37 H 9.140581 8.371180 9.278396 5.638626 6.814374 38 H 11.037120 9.115524 10.903092 7.026475 8.939477 39 H 9.435243 7.361166 9.473806 5.014759 8.079270 40 H 7.117523 6.436860 7.552844 2.747199 5.623711 41 H 3.368710 5.271353 4.201153 3.168951 4.519356 42 H 3.389585 7.988517 4.821680 6.929527 6.058660 43 H 2.135534 8.008336 4.105455 6.553392 4.570353 44 H 2.801736 5.152645 2.686787 3.638924 2.562766 45 H 4.102392 4.592398 3.791105 2.551827 3.022913 46 H 4.247164 7.396651 6.232324 2.647492 3.061983 47 H 4.426496 8.581573 6.823095 3.881606 2.514063 48 H 3.065148 7.872431 5.721163 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473511 0.000000 41 H 8.206861 8.807359 10.091267 7.329117 5.426659 42 H 11.086757 12.243475 13.919505 11.570074 9.483816 43 H 9.718842 11.164181 13.134067 11.538728 9.227535 44 H 6.028009 7.105944 9.058811 8.293852 6.098464 45 H 4.823544 5.523794 7.339833 6.663863 4.587470 46 H 5.805569 6.870564 8.446507 6.371689 4.036154 47 H 5.371648 6.958658 8.857618 7.540013 5.153677 48 H 6.700748 8.106606 9.918251 8.081832 5.696876 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523612 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491010 6.396252 6.058947 4.762475 4.400700 47 H 4.892257 6.873383 5.985403 4.909551 4.820881 48 H 3.550006 5.132242 4.546222 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899226836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000016 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3047 2475. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000000208 -0.000000044 2 9 0.000000177 0.000000537 0.000000340 3 9 0.000000243 0.000000995 0.000000257 4 8 0.000000035 0.000000091 -0.000000071 5 7 -0.000000111 -0.000000063 0.000000562 6 7 0.000000105 -0.000000072 0.000000735 7 7 0.000000063 0.000000096 0.000000884 8 7 -0.000000017 -0.000000137 -0.000000352 9 7 -0.000000436 -0.000001268 -0.000000670 10 6 0.000000027 -0.000000195 0.000000511 11 6 0.000000224 0.000000290 0.000000770 12 6 0.000000315 0.000000004 0.000000253 13 6 0.000000198 0.000000373 0.000000170 14 6 0.000000151 0.000000094 -0.000000113 15 6 -0.000000009 0.000000448 -0.000000308 16 6 -0.000000115 -0.000000048 -0.000000261 17 6 -0.000000177 -0.000000336 -0.000000480 18 6 -0.000000277 -0.000000499 -0.000000010 19 6 -0.000000272 -0.000001176 -0.000000559 20 6 -0.000000212 -0.000000546 -0.000000410 21 6 -0.000000281 -0.000000817 -0.000000516 22 6 -0.000000265 -0.000001019 -0.000000529 23 6 -0.000000344 -0.000000945 -0.000000411 24 6 -0.000000317 -0.000000669 -0.000000581 25 6 -0.000000166 -0.000000536 -0.000000427 26 6 0.000000182 0.000000518 0.000000101 27 6 0.000000237 0.000000581 0.000000146 28 6 0.000000175 0.000000887 0.000000188 29 6 0.000000364 0.000000989 0.000000370 30 6 0.000000275 0.000000862 0.000000439 31 6 0.000000102 0.000000689 0.000000169 32 1 0.000000022 -0.000000210 0.000000780 33 1 0.000000173 0.000000394 0.000000765 34 1 -0.000000066 -0.000000001 0.000000063 35 1 0.000000110 0.000000387 -0.000000061 36 1 -0.000000150 -0.000000594 -0.000000410 37 1 -0.000000256 -0.000000879 -0.000000385 38 1 -0.000000353 -0.000001206 -0.000000494 39 1 -0.000000215 -0.000000668 -0.000000509 40 1 -0.000000136 -0.000000349 -0.000000429 41 1 0.000000102 0.000000561 0.000000127 42 1 0.000000355 0.000001184 0.000000441 43 1 0.000000288 0.000000990 0.000000459 44 1 0.000000097 0.000000163 0.000000380 45 1 -0.000000052 -0.000000061 0.000000331 46 1 0.000000066 0.000000386 -0.000000404 47 1 0.000000040 0.000000387 -0.000000501 48 1 0.000000120 0.000000598 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000461 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 0.000000047 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= 2.14D-11 DEPred=-9.57D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.28296225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 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 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.194828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691587 2 9 0 -2.003627 10.810987 2.800688 3 9 0 2.378689 9.373292 -0.043538 4 8 0 1.081968 8.428587 4.470359 5 7 0 1.113423 11.198615 5.093702 6 7 0 2.112953 10.926790 5.956972 7 7 0 2.706325 12.604629 4.562065 8 7 0 -0.487938 7.381311 6.489931 9 7 0 3.762717 4.214039 11.975185 10 6 0 3.041597 11.794653 5.598157 11 6 0 1.484715 12.195790 4.270870 12 6 0 -0.111031 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351452 8.339802 4.376191 15 6 0 -1.360904 7.115039 3.454436 16 6 0 -1.473503 7.892413 5.806010 17 6 0 -2.183346 7.278051 8.048582 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979417 4.694991 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114473 6.364942 10.059891 22 6 0 0.815823 5.791420 10.910033 23 6 0 2.015229 5.285472 10.389868 24 6 0 2.268810 5.362929 9.014386 25 6 0 1.328920 5.935788 8.172657 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972499 28 6 0 1.292591 9.728449 0.660365 29 6 0 0.325418 10.512476 0.051786 30 6 0 -0.793237 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993759 11.848193 6.108812 33 1 0 0.841422 12.589000 3.495936 34 1 0 0.910508 7.991735 5.326743 35 1 0 -2.211839 8.971958 4.139193 36 1 0 -2.733396 7.070418 8.955204 37 1 0 -1.028026 6.773312 10.479555 38 1 0 0.624578 5.739844 11.976437 39 1 0 3.197514 4.971888 8.612781 40 1 0 1.520090 5.989970 7.106787 41 1 0 1.956580 8.684924 2.416848 42 1 0 0.447558 10.832058 -0.976955 43 1 0 -1.582527 11.482807 0.372538 44 1 0 -0.939804 11.085917 4.832631 45 1 0 -0.256299 10.108685 6.144614 46 1 0 -0.477081 6.499359 3.636591 47 1 0 -2.252740 6.509391 3.634594 48 1 0 -1.361426 7.422662 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437626 3.888980 5.596779 2.839472 0.000000 6 N 5.918183 5.188619 6.204038 3.084471 1.348401 7 N 7.623479 5.338843 5.635642 4.481771 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368709 9 N 9.343694 12.686286 13.152305 9.015057 10.156666 10 C 7.200604 5.852155 6.175043 4.054931 2.080286 11 C 6.592673 4.030837 5.232571 3.793918 1.345090 12 C 4.083420 3.011654 5.823213 2.419772 1.444008 13 C 4.031018 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875036 2.436860 3.842297 15 C 3.713129 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328849 9.522846 4.978924 5.913613 18 C 2.540977 6.344313 8.776016 4.075627 5.330349 19 C 8.184337 11.569829 12.251693 7.980684 9.156940 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719647 10.832603 6.077250 7.038121 22 C 6.070202 9.945191 11.629835 6.963826 7.947076 23 C 6.760149 10.211668 11.211526 6.766885 7.989235 24 C 6.292575 9.302962 9.906617 5.608479 7.124739 25 C 4.977726 7.983200 8.967960 4.470128 6.101127 26 C 5.258972 2.373200 3.623438 2.355923 3.014537 27 C 6.417999 3.622422 2.346361 2.645978 3.656089 28 C 7.587223 4.076508 1.342097 4.031136 4.674181 29 C 7.832239 3.615248 2.350053 4.943556 5.149044 30 C 6.917966 2.342494 3.607040 4.794258 4.712976 31 C 5.597731 1.353304 4.065544 3.683144 3.682951 32 H 7.984181 6.927346 6.825320 4.780874 3.122297 33 H 6.780875 3.426223 5.023131 4.279766 2.135418 34 H 4.107565 4.777166 5.736216 0.976541 3.221733 35 H 2.841473 2.284071 6.223283 3.354712 4.114178 36 H 2.448495 7.238957 10.602547 6.042803 6.837486 37 H 4.420317 8.730385 11.362265 6.580459 7.292223 38 H 6.767612 10.808253 12.679063 7.986223 8.798249 39 H 7.118222 9.743068 9.745495 5.795167 7.449797 40 H 4.921007 7.362151 7.956833 3.617949 5.598917 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.866000 4.503258 2.593942 5.987686 6.118057 43 H 7.358194 2.554325 4.507151 5.763674 5.444107 44 H 4.150883 2.310000 6.141865 3.358601 2.072824 45 H 3.490238 3.837737 6.765883 2.723383 2.041690 46 H 4.206340 4.649647 5.473414 2.616816 5.170675 47 H 3.463871 4.388756 6.571203 3.937271 5.953895 48 H 4.608624 3.471173 4.877811 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165241 11.245992 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932382 0.000000 11 C 2.201814 1.320710 5.656395 11.324933 2.084822 12 C 2.429452 3.599285 3.369590 10.038918 3.468086 13 C 3.296249 4.405666 2.967811 10.007294 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732348 6.921329 3.169733 10.357145 6.773208 16 C 4.700308 6.420541 1.303961 8.888597 5.971332 17 C 6.012180 8.027274 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377459 6.859067 6.529218 19 C 8.230968 10.370662 6.482976 1.162281 9.083443 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527314 8.781611 3.730562 4.829838 7.703869 22 C 7.251715 9.502132 4.874919 3.508114 8.319188 23 C 7.175275 9.381416 5.086048 2.591316 8.147598 24 C 6.350481 8.512156 4.248105 3.509706 7.323584 25 C 5.516708 7.707598 2.867416 4.831874 6.624773 26 C 4.029909 4.367322 4.424534 11.343386 4.657595 27 C 4.405108 4.470037 5.182395 11.512815 4.780389 28 C 5.492090 5.049190 6.531706 12.827135 5.631164 29 C 6.183701 5.512571 7.205238 13.915918 6.307443 30 C 5.923184 5.425259 6.685441 13.785933 6.214365 31 C 4.914947 4.873025 5.359981 12.565626 5.439393 32 H 2.099874 2.149909 6.339077 9.630578 1.081780 33 H 3.230547 2.148194 6.152336 12.270762 3.145010 34 H 3.233823 5.008841 1.918664 8.161364 4.367767 35 H 5.082275 6.128904 3.320838 10.942389 6.139607 36 H 6.880995 8.917272 3.349076 7.712242 8.181607 37 H 6.897165 9.108585 4.071665 5.633649 8.099613 38 H 8.084159 10.316582 5.833854 3.489413 9.120589 39 H 6.609875 8.654958 4.888186 3.492786 7.460723 40 H 5.103503 7.185853 2.519626 5.646646 6.187510 41 H 4.193196 4.530802 4.925960 10.705735 4.579127 42 H 7.131750 6.238972 8.278720 14.917989 7.133563 43 H 6.719497 6.099580 7.445999 14.697893 6.984760 44 H 3.257114 3.959034 4.083495 10.970528 4.115810 45 H 2.513535 4.184655 2.758889 9.213843 3.743958 46 H 5.629794 6.947294 2.986554 9.629679 6.653493 47 H 6.630696 7.912298 3.468101 10.536595 7.734312 48 H 6.079515 6.931705 4.176626 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375485 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880318 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519399 1.503142 2.479292 17 C 7.204855 4.782265 4.812766 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363282 8.961944 8.923798 8.915193 9.256440 20 C 7.376892 5.359676 5.278813 4.930374 5.474305 21 C 8.370720 6.405223 6.525333 6.142852 6.763747 22 C 9.248883 7.484376 7.591478 7.340465 7.878834 23 C 9.245326 7.672711 7.624173 7.538420 7.927534 24 C 8.354862 6.826159 6.591799 6.594007 6.867151 25 C 7.378065 5.627195 5.336126 5.232288 5.557643 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712759 3.581058 2.532266 3.619931 3.662260 28 C 4.377263 4.721315 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095516 30 C 4.360860 4.392170 3.848246 4.420255 4.636861 31 C 3.670339 3.108360 2.562048 3.123347 3.615402 32 H 3.129562 4.454550 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577793 4.862019 5.900527 34 H 4.372489 2.655412 1.921994 2.478137 3.071391 35 H 4.906623 2.738082 2.167708 1.093643 2.154328 36 H 8.124339 5.740310 5.872066 4.948582 5.669584 37 H 8.617708 6.560489 6.818306 6.309481 7.041299 38 H 10.089343 8.347525 8.554450 8.272135 8.857641 39 H 8.600617 7.281839 6.932485 7.069981 7.209771 40 H 6.823186 5.136254 4.616784 4.606910 4.785977 41 H 3.998279 3.821012 2.723475 3.860208 3.814030 42 H 5.520428 6.128240 5.434207 6.172839 6.060032 43 H 5.011319 5.073069 4.697481 5.095205 5.350197 44 H 2.725012 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730499 4.173622 46 H 6.058075 4.217810 2.780721 2.167663 1.092422 47 H 6.834365 4.708494 3.511319 2.170873 1.092995 48 H 5.861865 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288323 6.759536 27 C 4.869352 7.232395 6.549339 10.522919 7.366381 28 C 6.123721 8.524807 7.901938 11.858102 8.746119 29 C 6.573578 8.983548 8.547985 12.907238 9.543143 30 C 5.868355 8.212473 7.959488 12.726232 9.090406 31 C 4.526731 6.850621 6.606918 11.485191 7.761881 32 H 6.755061 7.924995 7.037811 8.875327 7.129682 33 H 5.723045 7.621154 7.213004 11.279477 8.074444 34 H 2.433735 4.182066 3.166855 7.099149 3.777695 35 H 2.118687 4.260687 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032563 2.684992 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758836 6.901162 42 H 7.638101 10.050519 9.624705 13.925184 10.613749 43 H 6.513481 8.772834 8.661210 13.620061 9.866842 44 H 3.380941 5.136981 5.004847 9.877478 6.125023 45 H 2.551097 3.918047 3.530345 8.123074 4.475488 46 H 2.764025 4.794097 4.184390 8.566091 5.079599 47 H 2.689797 4.480954 4.392635 9.427237 5.577712 48 H 3.434259 5.704086 5.399930 10.234573 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033066 9.074299 9.028006 7.919012 6.708076 27 C 8.699065 9.606960 9.361169 8.138785 7.053643 28 C 10.081869 10.990140 10.720330 9.476309 8.415470 29 C 10.842403 11.850332 11.706962 10.517737 9.375587 30 C 10.324185 11.431939 11.451325 10.356729 9.125756 31 C 8.970234 10.101689 10.182170 9.139726 7.877108 32 H 7.909150 8.356764 8.081543 7.312760 6.805687 33 H 9.096051 10.058657 10.111658 9.203631 8.147061 34 H 5.108789 6.001955 5.846323 4.728035 3.535705 35 H 6.800745 8.070119 8.398167 7.541141 6.166371 36 H 2.928616 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251526 9.044771 8.667685 7.393284 6.409450 42 H 11.919856 12.916815 12.744680 11.534956 10.414685 43 H 11.054073 12.214040 12.316562 11.267974 10.004389 44 H 7.091757 8.249165 8.559220 7.780415 6.544212 45 H 5.418959 6.519006 6.815086 6.093764 4.902953 46 H 6.434930 7.421302 7.300128 6.144271 4.914788 47 H 6.773293 7.928655 8.083765 7.120461 5.809589 48 H 7.826724 8.928720 8.928242 7.816234 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629544 5.615735 6.440124 7.206138 7.217661 33 H 3.136279 3.644297 4.052995 4.054674 3.593216 34 H 3.193806 3.608974 4.993721 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051511 4.098465 36 H 7.294990 8.308513 9.595731 10.023720 9.207847 37 H 8.336893 9.143957 10.513543 11.160265 10.517641 38 H 10.053587 10.631710 12.017017 12.847755 12.383273 39 H 8.141679 8.176624 9.460154 10.594228 10.575119 40 H 5.886791 6.115950 7.455490 8.464829 8.307015 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922815 4.978564 4.044926 45 H 3.459633 4.486916 5.711447 6.133840 5.429306 46 H 3.321230 3.652122 4.734626 5.440582 5.223457 47 H 4.004871 4.723967 5.637175 5.958867 5.405158 48 H 2.663114 3.187378 3.925209 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479180 0.000000 33 H 3.097831 4.160907 0.000000 34 H 4.431995 4.999035 4.948887 0.000000 35 H 2.827371 7.117695 4.776943 3.481402 0.000000 36 H 7.848137 8.728328 8.546209 5.224231 5.204021 37 H 9.140566 8.371150 9.278362 5.638611 6.814370 38 H 11.037109 9.115500 10.903067 7.026464 8.939475 39 H 9.435252 7.361212 9.473841 5.014770 8.079272 40 H 7.117535 6.436907 7.552882 2.747218 5.623714 41 H 3.368710 5.271335 4.201169 3.168954 4.519356 42 H 3.389584 7.988502 4.821693 6.929529 6.058658 43 H 2.135534 8.008328 4.105461 6.553393 4.570349 44 H 2.801735 5.152645 2.686779 3.638923 2.562762 45 H 4.102393 4.592403 3.791101 2.551828 3.022912 46 H 4.247161 7.396642 6.232332 2.647490 3.061983 47 H 4.426495 8.581569 6.823101 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761949 4.299080 4.957621 2.473512 0.000000 41 H 8.206863 8.807348 10.091257 7.329130 5.426677 42 H 11.086757 12.243463 13.919495 11.570086 9.483829 43 H 9.718839 11.164166 13.134055 11.538737 9.227545 44 H 6.028002 7.105920 9.058794 8.293870 6.098486 45 H 4.823535 5.523766 7.339814 6.663884 4.587498 46 H 5.805576 6.870571 8.446511 6.371678 4.036140 47 H 5.371655 6.958669 8.857625 7.539996 5.153656 48 H 6.700752 8.106609 9.918252 8.081825 5.696868 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978336 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491013 6.396253 6.058945 4.762472 4.400699 47 H 4.892261 6.873386 5.985404 4.909550 4.820881 48 H 3.550012 5.132246 4.546221 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899782496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000000096 -0.000000424 2 9 0.000000164 0.000000564 0.000000288 3 9 0.000000297 0.000000939 0.000000235 4 8 0.000000013 0.000000190 0.000000119 5 7 0.000000232 0.000000115 0.000000552 6 7 -0.000000015 -0.000000151 0.000000310 7 7 0.000000239 0.000000141 0.000000826 8 7 -0.000000224 -0.000000156 -0.000000185 9 7 -0.000000398 -0.000001276 -0.000000647 10 6 0.000000086 -0.000000055 0.000000931 11 6 0.000000021 0.000000088 0.000000695 12 6 -0.000000094 0.000000138 0.000000405 13 6 -0.000000034 0.000000159 0.000000063 14 6 -0.000000069 0.000000371 -0.000000085 15 6 0.000000105 0.000000388 -0.000000355 16 6 0.000000207 -0.000000048 -0.000000112 17 6 -0.000000123 -0.000000472 -0.000000235 18 6 0.000000035 -0.000000329 -0.000000630 19 6 -0.000000260 -0.000001210 -0.000000473 20 6 -0.000000199 -0.000000622 -0.000000367 21 6 -0.000000260 -0.000000847 -0.000000384 22 6 -0.000000435 -0.000000985 -0.000000417 23 6 -0.000000310 -0.000000926 -0.000000630 24 6 -0.000000172 -0.000000705 -0.000000555 25 6 -0.000000213 -0.000000505 -0.000000457 26 6 0.000000146 0.000000505 0.000000262 27 6 0.000000102 0.000000655 0.000000234 28 6 0.000000300 0.000000842 0.000000333 29 6 0.000000229 0.000001010 0.000000354 30 6 0.000000246 0.000000909 0.000000359 31 6 0.000000305 0.000000606 0.000000396 32 1 0.000000083 -0.000000200 0.000000778 33 1 0.000000198 0.000000325 0.000000769 34 1 0.000000065 0.000000048 -0.000000234 35 1 0.000000045 0.000000235 -0.000000008 36 1 -0.000000230 -0.000000560 -0.000000377 37 1 -0.000000277 -0.000000914 -0.000000384 38 1 -0.000000364 -0.000001228 -0.000000483 39 1 -0.000000213 -0.000000640 -0.000000531 40 1 -0.000000136 -0.000000310 -0.000000382 41 1 0.000000173 0.000000492 0.000000082 42 1 0.000000340 0.000001187 0.000000418 43 1 0.000000309 0.000000986 0.000000460 44 1 0.000000096 0.000000127 0.000000437 45 1 0.000000042 -0.000000126 0.000000207 46 1 0.000000003 0.000000336 -0.000000417 47 1 0.000000029 0.000000406 -0.000000482 48 1 0.000000103 0.000000603 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000048 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= -3.18D-11 DEPred=-7.19D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.87908435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 -0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000018 0.000004 NO Predicted change in Energy=-9.676069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974930 6.691586 2 9 0 -2.003624 10.810997 2.800690 3 9 0 2.378678 9.373276 -0.043543 4 8 0 1.081966 8.428589 4.470357 5 7 0 1.113430 11.198613 5.093699 6 7 0 2.112954 10.926791 5.956978 7 7 0 2.706341 12.604617 4.562061 8 7 0 -0.487937 7.381317 6.489934 9 7 0 3.762720 4.214047 11.975189 10 6 0 3.041603 11.794648 5.598163 11 6 0 1.484732 12.195779 4.270861 12 6 0 -0.111028 10.433433 5.112741 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351455 8.339807 4.376193 15 6 0 -1.360912 7.115044 3.454438 16 6 0 -1.473503 7.892417 5.806012 17 6 0 -2.183348 7.278044 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979419 4.694997 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114487 6.364914 10.059888 22 6 0 0.815810 5.791394 10.910030 23 6 0 2.015231 5.285477 10.389869 24 6 0 2.268826 5.362963 9.014392 25 6 0 1.328934 5.935819 8.172663 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180763 9.295837 1.972496 28 6 0 1.292584 9.728441 0.660362 29 6 0 0.325413 10.512471 0.051784 30 6 0 -0.793238 10.871532 0.796050 31 6 0 -0.902961 10.438555 2.106961 32 1 0 3.993762 11.848190 6.108824 33 1 0 0.841446 12.588984 3.495918 34 1 0 0.910507 7.991736 5.326741 35 1 0 -2.211842 8.971964 4.139199 36 1 0 -2.733399 7.070409 8.955201 37 1 0 -1.028052 6.773259 10.479549 38 1 0 0.624553 5.739795 11.976431 39 1 0 3.197542 4.971945 8.612790 40 1 0 1.520116 5.990023 7.106795 41 1 0 1.956571 8.684914 2.416843 42 1 0 0.447551 10.832051 -0.976958 43 1 0 -1.582527 11.482812 0.372538 44 1 0 -0.939799 11.085923 4.832632 45 1 0 -0.256293 10.108688 6.144613 46 1 0 -0.477092 6.499360 3.636592 47 1 0 -2.252751 6.509401 3.634597 48 1 0 -1.361434 7.422668 2.405878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437636 3.888980 5.596781 2.839467 0.000000 6 N 5.918188 5.188620 6.204052 3.084475 1.348401 7 N 7.623489 5.338846 5.635647 4.481764 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368706 9 N 9.343695 12.686288 13.152305 9.015060 10.156663 10 C 7.200610 5.852157 6.175060 4.054933 2.080287 11 C 6.592685 4.030838 5.232565 3.793908 1.345090 12 C 4.083429 3.011653 5.823215 2.419771 1.444009 13 C 4.031020 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842296 15 C 3.713121 3.807956 5.596429 2.953836 5.048275 16 C 1.735385 4.222688 7.158878 2.932895 4.257997 17 C 1.713459 6.328855 9.522843 4.978926 5.913622 18 C 2.540977 6.344316 8.776013 4.075628 5.330351 19 C 8.184338 11.569831 12.251693 7.980687 9.156937 20 C 3.980199 7.628680 9.475719 4.753258 6.040095 21 C 4.696306 8.719659 10.832609 6.077261 7.038143 22 C 6.070202 9.945201 11.629841 6.963837 7.947093 23 C 6.760150 10.211670 11.211525 6.766887 7.989233 24 C 6.292577 9.302957 9.906607 5.608472 7.124716 25 C 4.977728 7.983195 8.967949 4.470119 6.101103 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645976 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832239 3.615248 2.350053 4.943554 5.149046 30 C 6.917969 2.342494 3.607040 4.794256 4.712977 31 C 5.597734 1.353304 4.065544 3.683143 3.682950 32 H 7.984186 6.927349 6.825343 4.780878 3.122298 33 H 6.780890 3.426223 5.023111 4.279751 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221730 35 H 2.841471 2.284076 6.223283 3.354712 4.114180 36 H 2.448494 7.238962 10.602543 6.042805 6.837497 37 H 4.420316 8.730404 11.362279 6.580478 7.292262 38 H 6.767611 10.808267 12.679074 7.986238 8.798278 39 H 7.118224 9.743057 9.745479 5.795153 7.449759 40 H 4.921010 7.362138 7.956813 3.617926 5.598871 41 H 6.556370 4.511176 2.589501 2.246677 3.767642 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358198 2.554325 4.507151 5.763672 5.444108 44 H 4.150894 2.310000 6.141868 3.358601 2.072826 45 H 3.490249 3.837737 6.765883 2.723381 2.041690 46 H 4.206331 4.649650 5.473410 2.616821 5.170676 47 H 3.463859 4.388758 6.571197 3.937273 5.953895 48 H 4.608617 3.471175 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418954 0.000000 9 N 9.165235 11.245980 7.628087 0.000000 10 C 1.320725 1.357187 5.721049 9.932371 0.000000 11 C 2.201813 1.320710 5.656390 11.324925 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296253 4.405666 2.967810 10.007297 4.286088 14 C 4.603639 5.889725 2.476341 10.045965 5.720848 15 C 5.732352 6.921329 3.169735 10.357151 6.773212 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012184 8.027282 2.305312 7.756420 7.328326 18 C 5.224955 7.352868 1.377458 6.859068 6.529217 19 C 8.230962 10.370652 6.482978 1.162281 9.083432 20 C 5.612494 7.850208 2.461056 5.390269 6.832284 21 C 6.527334 8.781632 3.730565 4.829838 7.703889 22 C 7.251732 9.502148 4.874922 3.508114 8.319203 23 C 7.175270 9.381407 5.086049 2.591316 8.147589 24 C 6.350454 8.512122 4.248104 3.509707 7.323550 25 C 5.516679 7.707565 2.867414 4.831875 6.624739 26 C 4.029916 4.367323 4.424533 11.343387 4.657602 27 C 4.405120 4.470040 5.182392 11.512817 4.780402 28 C 5.492103 5.049194 6.531704 12.827136 5.631178 29 C 6.183711 5.512576 7.205237 13.915919 6.307455 30 C 5.923190 5.425263 6.685441 13.785935 6.214374 31 C 4.914951 4.873028 5.359981 12.565627 5.439399 32 H 2.099875 2.149909 6.339071 9.630564 1.081780 33 H 3.230546 2.148194 6.152331 12.270755 3.145011 34 H 3.233825 5.008835 1.918664 8.161367 4.367766 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.881000 8.917282 3.349076 7.712243 8.181613 37 H 6.897203 9.108628 4.071670 5.633648 8.099653 38 H 8.084188 10.316613 5.833857 3.489412 9.120619 39 H 6.609830 8.654904 4.888184 3.492787 7.460668 40 H 5.103451 7.185795 2.519621 5.646647 6.187452 41 H 4.193211 4.530804 4.925957 10.705737 4.579141 42 H 7.131760 6.238979 8.278718 14.917990 7.133577 43 H 6.719501 6.099585 7.446000 14.697895 6.984767 44 H 3.257112 3.959038 4.083495 10.970528 4.115810 45 H 2.513529 4.184655 2.758887 9.213841 3.743954 46 H 5.629802 6.947294 2.986557 9.629686 6.653499 47 H 6.630699 7.912297 3.468105 10.536603 7.734315 48 H 6.079520 6.931704 4.176627 11.319183 6.977939 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375482 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880315 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204865 4.782273 4.812769 3.912264 4.670022 18 C 6.663251 4.379516 4.266002 3.667915 4.343603 19 C 10.363276 8.961945 8.923801 8.915196 9.256445 20 C 7.376891 5.359679 5.278815 4.930376 5.474306 21 C 8.370742 6.405242 6.525344 6.142856 6.763744 22 C 9.248901 7.484391 7.591488 7.340468 7.878834 23 C 9.245321 7.672712 7.624175 7.538422 7.927538 24 C 8.354835 6.826145 6.591792 6.594007 6.867159 25 C 7.378037 5.627179 5.336118 5.232287 5.557652 26 C 3.298282 2.514117 1.523572 2.534598 2.995490 27 C 3.712753 3.581059 2.532266 3.619929 3.662257 28 C 4.377257 4.721315 3.806759 4.767248 4.655937 29 C 4.688087 5.080356 4.350369 5.121803 5.095513 30 C 4.360859 4.392170 3.848246 4.420255 4.636861 31 C 3.670337 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212143 6.624357 7.623711 33 H 1.081186 2.857923 3.577785 4.862016 5.900519 34 H 4.372481 2.655412 1.921994 2.478138 3.071393 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124351 5.740319 5.872069 4.948581 5.669577 37 H 8.617750 6.560522 6.818325 6.309487 7.041293 38 H 10.089373 8.347548 8.554464 8.272140 8.857638 39 H 8.600571 7.281815 6.932472 7.069980 7.209783 40 H 6.823135 5.136222 4.616765 4.606907 4.785991 41 H 3.998272 3.821014 2.723475 3.860206 3.814026 42 H 5.520426 6.128241 5.434207 6.172838 6.060029 43 H 5.011319 5.073068 4.697480 5.095206 5.350198 44 H 2.725017 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058072 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861861 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716230 1.402184 22 C 5.975471 4.403745 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366380 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983549 8.547984 12.907239 9.543144 30 C 5.868356 8.212475 7.959489 12.726234 9.090408 31 C 4.526733 6.850624 6.606919 11.485193 7.761883 32 H 6.755059 7.924997 7.037808 8.875314 7.129676 33 H 5.723046 7.621167 7.213008 11.279471 8.074445 34 H 2.433735 4.182069 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738454 2.728262 4.581932 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407105 40 H 3.777949 4.032567 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758838 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772837 8.661212 13.620063 9.866844 44 H 3.380945 5.136991 5.004851 9.877478 6.125027 45 H 2.551099 3.918057 3.530349 8.123073 4.475490 46 H 2.764023 4.794089 4.184388 8.566097 5.079599 47 H 2.689796 4.480946 4.392634 9.427244 5.577714 48 H 3.434259 5.704081 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033076 9.074308 9.028007 7.919005 6.708068 27 C 8.699074 9.606967 9.361170 8.138776 7.053633 28 C 10.081877 10.990148 10.720330 9.476300 8.415460 29 C 10.842411 11.850340 11.706962 10.517730 9.375579 30 C 10.324195 11.431947 11.451326 10.356723 9.125749 31 C 8.970244 10.101698 10.182172 9.139719 7.877101 32 H 7.909168 8.356778 8.081531 7.312722 6.805650 33 H 9.096073 10.058675 10.111654 9.203605 8.147036 34 H 5.108800 6.001965 5.846326 4.728028 3.535696 35 H 6.800748 8.070121 8.398167 7.541140 6.166369 36 H 2.928611 4.249014 5.271977 5.285938 4.289781 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251534 9.044778 8.667685 7.393275 6.409439 42 H 11.919864 12.916823 12.744680 11.534949 10.414677 43 H 11.054083 12.214049 12.316564 11.267968 10.004383 44 H 7.091775 8.249180 8.559221 7.780403 6.544198 45 H 5.418979 6.519021 6.815085 6.093748 4.902935 46 H 6.434926 7.421301 7.300132 6.144281 4.914798 47 H 6.773286 7.928652 8.083772 7.120476 5.809605 48 H 7.826722 8.928720 8.928245 7.816241 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629554 5.615752 6.440143 7.206155 7.217673 33 H 3.136266 3.644278 4.052976 4.054659 3.593205 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098468 36 H 7.294991 8.308512 9.595730 10.023720 9.207850 37 H 8.336910 9.143972 10.513558 11.160281 10.517658 38 H 10.053600 10.631722 12.017029 12.847768 12.383286 39 H 8.141665 8.176609 9.460139 10.594214 10.575106 40 H 5.886773 6.115930 7.455471 8.464812 8.306999 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486916 5.711446 6.133839 5.429306 46 H 3.321231 3.652121 4.734624 5.440581 5.223458 47 H 4.004870 4.723964 5.637171 5.958863 5.405156 48 H 2.663112 3.187374 3.925204 4.234867 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097822 4.160907 0.000000 34 H 4.431994 4.999035 4.948875 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848140 8.728331 8.546224 5.224234 5.204019 37 H 9.140584 8.371188 9.278404 5.638629 6.814375 38 H 11.037123 9.115530 10.903097 7.026478 8.939478 39 H 9.435240 7.361152 9.473797 5.014756 8.079270 40 H 7.117519 6.436846 7.552834 2.747193 5.623710 41 H 3.368710 5.271355 4.201151 3.168951 4.519356 42 H 3.389585 7.988520 4.821679 6.929527 6.058660 43 H 2.135534 8.008338 4.105455 6.553392 4.570353 44 H 2.801736 5.152644 2.686788 3.638924 2.562766 45 H 4.102392 4.592398 3.791105 2.551827 3.022913 46 H 4.247163 7.396651 6.232323 2.647493 3.061983 47 H 4.426495 8.581573 6.823095 3.881607 2.514063 48 H 3.065147 7.872432 5.721162 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306545 0.000000 38 H 4.708950 2.457602 0.000000 39 H 6.300544 4.958342 4.303945 0.000000 40 H 4.761956 4.299080 4.957620 2.473511 0.000000 41 H 8.206861 8.807362 10.091270 7.329113 5.426655 42 H 11.086757 12.243479 13.919508 11.570071 9.483813 43 H 9.718843 11.164184 13.134069 11.538725 9.227532 44 H 6.028012 7.105951 9.058816 8.293847 6.098459 45 H 4.823546 5.523801 7.339838 6.663857 4.587464 46 H 5.805568 6.870563 8.446507 6.371692 4.036158 47 H 5.371646 6.958655 8.857617 7.540017 5.153682 48 H 6.700746 8.106605 9.918251 8.081835 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491010 6.396251 6.058946 4.762475 4.400701 47 H 4.892257 6.873382 5.985403 4.909551 4.820881 48 H 3.550006 5.132242 4.546221 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898998119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000000219 -0.000000026 2 9 0.000000173 0.000000537 0.000000340 3 9 0.000000238 0.000000997 0.000000263 4 8 0.000000033 0.000000094 -0.000000072 5 7 -0.000000136 -0.000000070 0.000000562 6 7 0.000000117 -0.000000091 0.000000757 7 7 0.000000043 0.000000077 0.000000893 8 7 0.000000026 -0.000000152 -0.000000348 9 7 -0.000000423 -0.000001275 -0.000000659 10 6 0.000000033 -0.000000166 0.000000486 11 6 0.000000263 0.000000320 0.000000759 12 6 0.000000313 -0.000000000 0.000000248 13 6 0.000000212 0.000000361 0.000000181 14 6 0.000000157 0.000000088 -0.000000119 15 6 -0.000000013 0.000000450 -0.000000311 16 6 -0.000000165 -0.000000023 -0.000000294 17 6 -0.000000179 -0.000000334 -0.000000481 18 6 -0.000000323 -0.000000496 0.000000023 19 6 -0.000000352 -0.000001127 -0.000000634 20 6 -0.000000211 -0.000000546 -0.000000414 21 6 -0.000000259 -0.000000827 -0.000000499 22 6 -0.000000205 -0.000001046 -0.000000543 23 6 -0.000000350 -0.000000942 -0.000000410 24 6 -0.000000313 -0.000000683 -0.000000506 25 6 -0.000000158 -0.000000543 -0.000000407 26 6 0.000000182 0.000000517 0.000000104 27 6 0.000000249 0.000000579 0.000000135 28 6 0.000000175 0.000000892 0.000000177 29 6 0.000000364 0.000000985 0.000000378 30 6 0.000000279 0.000000861 0.000000435 31 6 0.000000091 0.000000701 0.000000158 32 1 0.000000014 -0.000000215 0.000000779 33 1 0.000000170 0.000000393 0.000000770 34 1 -0.000000069 0.000000001 0.000000060 35 1 0.000000109 0.000000390 -0.000000060 36 1 -0.000000144 -0.000000590 -0.000000426 37 1 -0.000000257 -0.000000875 -0.000000383 38 1 -0.000000350 -0.000001201 -0.000000510 39 1 -0.000000226 -0.000000667 -0.000000507 40 1 -0.000000132 -0.000000352 -0.000000443 41 1 0.000000102 0.000000560 0.000000131 42 1 0.000000355 0.000001184 0.000000444 43 1 0.000000290 0.000000989 0.000000460 44 1 0.000000097 0.000000163 0.000000380 45 1 -0.000000056 -0.000000066 0.000000340 46 1 0.000000072 0.000000384 -0.000000402 47 1 0.000000040 0.000000387 -0.000000500 48 1 0.000000120 0.000000599 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 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= 1.36D-12 DEPred=-9.68D-12 R=-1.41D-01 Trust test=-1.41D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.99663729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94064 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00001 0.00001 0.04422 D14 -1.57046 0.00000 0.00000 0.00001 0.00001 -1.57045 D15 2.56696 0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52607 D17 1.52879 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65788 0.00000 0.00000 0.00001 0.00001 -2.65787 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.377465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691587 2 9 0 -2.003627 10.810987 2.800687 3 9 0 2.378689 9.373291 -0.043538 4 8 0 1.081968 8.428587 4.470359 5 7 0 1.113423 11.198615 5.093702 6 7 0 2.112954 10.926789 5.956972 7 7 0 2.706326 12.604629 4.562064 8 7 0 -0.487938 7.381311 6.489932 9 7 0 3.762717 4.214040 11.975185 10 6 0 3.041598 11.794651 5.598156 11 6 0 1.484716 12.195790 4.270870 12 6 0 -0.111031 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351453 8.339802 4.376191 15 6 0 -1.360905 7.115039 3.454436 16 6 0 -1.473503 7.892413 5.806010 17 6 0 -2.183346 7.278050 8.048582 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979417 4.694992 11.263832 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364940 10.059890 22 6 0 0.815822 5.791419 10.910032 23 6 0 2.015229 5.285473 10.389868 24 6 0 2.268811 5.362932 9.014386 25 6 0 1.328920 5.935790 8.172657 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972499 28 6 0 1.292591 9.728449 0.660365 29 6 0 0.325418 10.512475 0.051786 30 6 0 -0.793237 10.871530 0.796050 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993761 11.848192 6.108810 33 1 0 0.841422 12.589001 3.495937 34 1 0 0.910507 7.991735 5.326744 35 1 0 -2.211839 8.971958 4.139194 36 1 0 -2.733397 7.070417 8.955204 37 1 0 -1.028027 6.773308 10.479555 38 1 0 0.624576 5.739841 11.976437 39 1 0 3.197516 4.971892 8.612781 40 1 0 1.520092 5.989974 7.106787 41 1 0 1.956579 8.684924 2.416848 42 1 0 0.447558 10.832058 -0.976955 43 1 0 -1.582527 11.482807 0.372538 44 1 0 -0.939804 11.085917 4.832631 45 1 0 -0.256299 10.108685 6.144614 46 1 0 -0.477081 6.499359 3.636591 47 1 0 -2.252741 6.509392 3.634594 48 1 0 -1.361427 7.422663 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437627 3.888981 5.596779 2.839472 0.000000 6 N 5.918184 5.188620 6.204037 3.084471 1.348401 7 N 7.623480 5.338844 5.635641 4.481771 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368709 9 N 9.343694 12.686286 13.152304 9.015056 10.156666 10 C 7.200605 5.852155 6.175042 4.054931 2.080286 11 C 6.592674 4.030837 5.232571 3.793918 1.345090 12 C 4.083421 3.011655 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713129 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522846 4.978924 5.913614 18 C 2.540977 6.344313 8.776016 4.075627 5.330349 19 C 8.184337 11.569829 12.251692 7.980684 9.156940 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719648 10.832603 6.077250 7.038122 22 C 6.070202 9.945192 11.629835 6.963827 7.947077 23 C 6.760149 10.211668 11.211526 6.766884 7.989234 24 C 6.292575 9.302961 9.906616 5.608478 7.124737 25 C 4.977726 7.983200 8.967959 4.470127 6.101125 26 C 5.258973 2.373200 3.623438 2.355923 3.014537 27 C 6.418000 3.622422 2.346361 2.645978 3.656089 28 C 7.587223 4.076508 1.342097 4.031136 4.674181 29 C 7.832239 3.615248 2.350053 4.943556 5.149044 30 C 6.917967 2.342494 3.607040 4.794258 4.712977 31 C 5.597732 1.353304 4.065543 3.683144 3.682951 32 H 7.984183 6.927346 6.825319 4.780874 3.122297 33 H 6.780876 3.426223 5.023132 4.279767 2.135418 34 H 4.107566 4.777167 5.736216 0.976541 3.221733 35 H 2.841473 2.284071 6.223284 3.354712 4.114177 36 H 2.448494 7.238957 10.602547 6.042803 6.837487 37 H 4.420317 8.730386 11.362266 6.580460 7.292225 38 H 6.767612 10.808254 12.679064 7.986223 8.798251 39 H 7.118222 9.743067 9.745494 5.795165 7.449794 40 H 4.921007 7.362150 7.956832 3.617947 5.598913 41 H 6.556374 4.511176 2.589502 2.246678 3.767639 42 H 8.866000 4.503258 2.593942 5.987686 6.118057 43 H 7.358194 2.554325 4.507150 5.763674 5.444108 44 H 4.150885 2.310000 6.141864 3.358601 2.072824 45 H 3.490239 3.837737 6.765884 2.723383 2.041691 46 H 4.206340 4.649646 5.473413 2.616816 5.170675 47 H 3.463870 4.388756 6.571203 3.937270 5.953895 48 H 4.608623 3.471172 4.877811 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165240 11.245991 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932381 0.000000 11 C 2.201814 1.320710 5.656394 11.324932 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468086 13 C 3.296249 4.405666 2.967811 10.007294 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732348 6.921329 3.169733 10.357146 6.773207 16 C 4.700308 6.420541 1.303961 8.888597 5.971332 17 C 6.012181 8.027275 2.305312 7.756420 7.328323 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230967 10.370661 6.482976 1.162281 9.083442 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527315 8.781612 3.730562 4.829838 7.703871 22 C 7.251716 9.502133 4.874919 3.508114 8.319189 23 C 7.175275 9.381415 5.086048 2.591316 8.147597 24 C 6.350479 8.512154 4.248104 3.509706 7.323581 25 C 5.516706 7.707596 2.867415 4.831874 6.624770 26 C 4.029909 4.367322 4.424534 11.343385 4.657594 27 C 4.405108 4.470037 5.182395 11.512815 4.780389 28 C 5.492090 5.049189 6.531706 12.827135 5.631163 29 C 6.183701 5.512571 7.205238 13.915918 6.307442 30 C 5.923184 5.425259 6.685441 13.785933 6.214365 31 C 4.914947 4.873025 5.359981 12.565626 5.439393 32 H 2.099874 2.149909 6.339077 9.630577 1.081780 33 H 3.230547 2.148194 6.152336 12.270762 3.145010 34 H 3.233822 5.008841 1.918664 8.161364 4.367767 35 H 5.082274 6.128904 3.320838 10.942389 6.139607 36 H 6.880997 8.917273 3.349076 7.712242 8.181609 37 H 6.897168 9.108588 4.071665 5.633649 8.099616 38 H 8.084161 10.316584 5.833854 3.489413 9.120591 39 H 6.609871 8.654955 4.888186 3.492786 7.460718 40 H 5.103499 7.185849 2.519625 5.646646 6.187506 41 H 4.193196 4.530801 4.925960 10.705735 4.579126 42 H 7.131750 6.238972 8.278720 14.917988 7.133562 43 H 6.719497 6.099580 7.445999 14.697892 6.984760 44 H 3.257114 3.959034 4.083495 10.970528 4.115810 45 H 2.513536 4.184656 2.758889 9.213843 3.743958 46 H 5.629794 6.947294 2.986555 9.629680 6.653492 47 H 6.630696 7.912298 3.468101 10.536595 7.734311 48 H 6.079515 6.931704 4.176626 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375485 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880318 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363282 8.961944 8.923798 8.915193 9.256440 20 C 7.376892 5.359676 5.278813 4.930374 5.474305 21 C 8.370721 6.405224 6.525334 6.142853 6.763747 22 C 9.248884 7.484377 7.591478 7.340465 7.878835 23 C 9.245326 7.672711 7.624172 7.538420 7.927535 24 C 8.354860 6.826157 6.591798 6.594007 6.867151 25 C 7.378063 5.627193 5.336125 5.232288 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662260 28 C 4.377263 4.721315 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095516 30 C 4.360861 4.392170 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212137 6.624354 7.623705 33 H 1.081186 2.857921 3.577793 4.862019 5.900527 34 H 4.372489 2.655411 1.921994 2.478137 3.071391 35 H 4.906623 2.738081 2.167708 1.093643 2.154328 36 H 8.124340 5.740311 5.872067 4.948582 5.669583 37 H 8.617711 6.560491 6.818307 6.309481 7.041298 38 H 10.089344 8.347526 8.554451 8.272135 8.857641 39 H 8.600614 7.281837 6.932483 7.069981 7.209772 40 H 6.823183 5.136251 4.616783 4.606910 4.785978 41 H 3.998279 3.821012 2.723475 3.860209 3.814030 42 H 5.520428 6.128240 5.434207 6.172839 6.060032 43 H 5.011319 5.073069 4.697481 5.095205 5.350197 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730499 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834365 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975470 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524807 7.901938 11.858102 8.746119 29 C 6.573578 8.983549 8.547985 12.907238 9.543143 30 C 5.868355 8.212473 7.959488 12.726232 9.090406 31 C 4.526732 6.850621 6.606918 11.485191 7.761881 32 H 6.755061 7.924996 7.037811 8.875326 7.129682 33 H 5.723046 7.621155 7.213005 11.279476 8.074444 34 H 2.433735 4.182066 3.166855 7.099149 3.777694 35 H 2.118687 4.260687 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826268 2.738459 2.728260 4.581932 2.162282 38 H 6.863649 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050519 9.624705 13.925184 10.613749 43 H 6.513481 8.772834 8.661211 13.620061 9.866842 44 H 3.380942 5.136983 5.004847 9.877477 6.125024 45 H 2.551098 3.918048 3.530345 8.123073 4.475488 46 H 2.764025 4.794097 4.184390 8.566092 5.079599 47 H 2.689797 4.480953 4.392635 9.427237 5.577712 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033067 9.074300 9.028006 7.919012 6.708075 27 C 8.699066 9.606960 9.361169 8.138784 7.053642 28 C 10.081870 10.990141 10.720329 9.476308 8.415469 29 C 10.842403 11.850333 11.706961 10.517736 9.375586 30 C 10.324185 11.431939 11.451325 10.356729 9.125755 31 C 8.970235 10.101689 10.182170 9.139725 7.877108 32 H 7.909151 8.356765 8.081542 7.312757 6.805684 33 H 9.096052 10.058657 10.111658 9.203629 8.147060 34 H 5.108789 6.001955 5.846323 4.728034 3.535704 35 H 6.800745 8.070119 8.398167 7.541141 6.166371 36 H 2.928615 4.249017 5.271976 5.285933 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251526 9.044771 8.667684 7.393283 6.409449 42 H 11.919856 12.916816 12.744679 11.534956 10.414684 43 H 11.054074 12.214040 12.316562 11.267973 10.004389 44 H 7.091758 8.249166 8.559220 7.780414 6.544211 45 H 5.418960 6.519006 6.815086 6.093763 4.902952 46 H 6.434930 7.421303 7.300129 6.144272 4.914789 47 H 6.773292 7.928655 8.083766 7.120462 5.809590 48 H 7.826724 8.928721 8.928242 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629543 5.615734 6.440123 7.206137 7.217661 33 H 3.136280 3.644298 4.052996 4.054675 3.593216 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294990 8.308513 9.595732 10.023720 9.207848 37 H 8.336894 9.143958 10.513544 11.160266 10.517642 38 H 10.053588 10.631711 12.017018 12.847756 12.383273 39 H 8.141677 8.176623 9.460153 10.594227 10.575117 40 H 5.886790 6.115948 7.455489 8.464827 8.307013 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486917 5.711447 6.133840 5.429306 46 H 3.321229 3.652122 4.734626 5.440582 5.223456 47 H 4.004871 4.723967 5.637175 5.958867 5.405157 48 H 2.663114 3.187379 3.925209 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479180 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999034 4.948887 0.000000 35 H 2.827371 7.117695 4.776943 3.481402 0.000000 36 H 7.848137 8.728329 8.546209 5.224231 5.204021 37 H 9.140568 8.371153 9.278364 5.638612 6.814371 38 H 11.037110 9.115503 10.903068 7.026464 8.939475 39 H 9.435251 7.361207 9.473838 5.014768 8.079272 40 H 7.117534 6.436902 7.552879 2.747216 5.623713 41 H 3.368710 5.271334 4.201169 3.168954 4.519356 42 H 3.389584 7.988501 4.821694 6.929529 6.058658 43 H 2.135534 8.008328 4.105462 6.553393 4.570349 44 H 2.801735 5.152645 2.686778 3.638923 2.562762 45 H 4.102393 4.592404 3.791101 2.551828 3.022912 46 H 4.247160 7.396641 6.232332 2.647490 3.061983 47 H 4.426495 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721173 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708956 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206864 8.807349 10.091258 7.329128 5.426676 42 H 11.086757 12.243464 13.919496 11.570084 9.483828 43 H 9.718840 11.164168 13.134056 11.538736 9.227544 44 H 6.028003 7.105922 9.058795 8.293868 6.098484 45 H 4.823536 5.523768 7.339816 6.663882 4.587496 46 H 5.805576 6.870571 8.446511 6.371679 4.036141 47 H 5.371654 6.958668 8.857624 7.539997 5.153658 48 H 6.700752 8.106609 9.918253 8.081826 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978336 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491013 6.396252 6.058944 4.762471 4.400699 47 H 4.892262 6.873386 5.985403 4.909550 4.820881 48 H 3.550012 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899705153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2924 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3637 725. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000000091 -0.000000451 2 9 0.000000172 0.000000561 0.000000289 3 9 0.000000301 0.000000935 0.000000233 4 8 0.000000017 0.000000196 0.000000136 5 7 0.000000259 0.000000146 0.000000531 6 7 -0.000000022 -0.000000167 0.000000289 7 7 0.000000234 0.000000137 0.000000821 8 7 -0.000000205 -0.000000161 -0.000000185 9 7 -0.000000344 -0.000001310 -0.000000599 10 6 0.000000098 -0.000000038 0.000000961 11 6 0.000000013 0.000000072 0.000000692 12 6 -0.000000134 0.000000146 0.000000415 13 6 -0.000000048 0.000000140 0.000000054 14 6 -0.000000074 0.000000394 -0.000000084 15 6 0.000000114 0.000000381 -0.000000361 16 6 0.000000181 -0.000000035 -0.000000112 17 6 -0.000000130 -0.000000479 -0.000000228 18 6 0.000000026 -0.000000318 -0.000000648 19 6 -0.000000520 -0.000001050 -0.000000702 20 6 -0.000000187 -0.000000626 -0.000000371 21 6 -0.000000248 -0.000000863 -0.000000312 22 6 -0.000000294 -0.000001048 -0.000000458 23 6 -0.000000212 -0.000000982 -0.000000567 24 6 -0.000000177 -0.000000727 -0.000000377 25 6 -0.000000161 -0.000000530 -0.000000454 26 6 0.000000135 0.000000508 0.000000272 27 6 0.000000099 0.000000661 0.000000234 28 6 0.000000306 0.000000838 0.000000346 29 6 0.000000220 0.000001011 0.000000352 30 6 0.000000250 0.000000912 0.000000348 31 6 0.000000310 0.000000601 0.000000420 32 1 0.000000087 -0.000000200 0.000000780 33 1 0.000000203 0.000000316 0.000000773 34 1 0.000000071 0.000000052 -0.000000250 35 1 0.000000040 0.000000226 -0.000000007 36 1 -0.000000235 -0.000000557 -0.000000375 37 1 -0.000000292 -0.000000910 -0.000000390 38 1 -0.000000382 -0.000001217 -0.000000519 39 1 -0.000000250 -0.000000618 -0.000000545 40 1 -0.000000144 -0.000000303 -0.000000393 41 1 0.000000176 0.000000489 0.000000076 42 1 0.000000338 0.000001187 0.000000417 43 1 0.000000310 0.000000985 0.000000461 44 1 0.000000094 0.000000127 0.000000439 45 1 0.000000051 -0.000000136 0.000000199 46 1 -0.000000002 0.000000333 -0.000000417 47 1 0.000000027 0.000000408 -0.000000479 48 1 0.000000102 0.000000605 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000462 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 0.000000053 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.59D-11 DEPred=-9.38D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.75308148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.226830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974929 6.691586 2 9 0 -2.003624 10.810998 2.800691 3 9 0 2.378676 9.373274 -0.043544 4 8 0 1.081966 8.428589 4.470357 5 7 0 1.113432 11.198612 5.093699 6 7 0 2.112954 10.926791 5.956978 7 7 0 2.706344 12.604615 4.562060 8 7 0 -0.487937 7.381318 6.489934 9 7 0 3.762720 4.214048 11.975189 10 6 0 3.041604 11.794647 5.598163 11 6 0 1.484735 12.195777 4.270860 12 6 0 -0.111027 10.433433 5.112740 13 6 0 -0.055896 9.193768 4.179899 14 6 0 -1.351456 8.339808 4.376194 15 6 0 -1.360914 7.115045 3.454439 16 6 0 -1.473503 7.892418 5.806012 17 6 0 -2.183348 7.278043 8.048580 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979420 4.694999 11.263835 20 6 0 0.123863 6.440388 8.680173 21 6 0 -0.114489 6.364908 10.059887 22 6 0 0.815808 5.791389 10.910029 23 6 0 2.015231 5.285478 10.389870 24 6 0 2.268829 5.362969 9.014393 25 6 0 1.328937 5.935825 8.172664 26 6 0 0.064168 9.648492 2.730733 27 6 0 1.180762 9.295836 1.972496 28 6 0 1.292583 9.728439 0.660361 29 6 0 0.325412 10.512470 0.051783 30 6 0 -0.793239 10.871532 0.796050 31 6 0 -0.902961 10.438556 2.106962 32 1 0 3.993764 11.848188 6.108824 33 1 0 0.841449 12.588982 3.495916 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211843 8.971965 4.139200 36 1 0 -2.733400 7.070407 8.955200 37 1 0 -1.028057 6.773248 10.479549 38 1 0 0.624548 5.739785 11.976430 39 1 0 3.197547 4.971957 8.612792 40 1 0 1.520121 5.990034 7.106797 41 1 0 1.956570 8.684913 2.416842 42 1 0 0.447550 10.832050 -0.976959 43 1 0 -1.582527 11.482812 0.372539 44 1 0 -0.939798 11.085924 4.832632 45 1 0 -0.256292 10.108689 6.144613 46 1 0 -0.477093 6.499361 3.636592 47 1 0 -2.252753 6.509402 3.634598 48 1 0 -1.361436 7.422669 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.709633 5.418604 0.000000 4 O 4.637522 4.240816 4.790531 0.000000 5 N 5.437638 3.888980 5.596782 2.839467 0.000000 6 N 5.918190 5.188620 6.204054 3.084476 1.348401 7 N 7.623491 5.338846 5.635647 4.481763 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368706 9 N 9.343695 12.686288 13.152305 9.015060 10.156661 10 C 7.200611 5.852157 6.175062 4.054932 2.080287 11 C 6.592687 4.030838 5.232565 3.793906 1.345090 12 C 4.083431 3.011653 5.823215 2.419771 1.444009 13 C 4.031021 2.882931 4.878200 1.401640 2.494345 14 C 2.844876 3.002385 5.875033 2.436860 3.842296 15 C 3.713120 3.807956 5.596428 2.953836 5.048275 16 C 1.735385 4.222688 7.158878 2.932895 4.257997 17 C 1.713459 6.328856 9.522842 4.978927 5.913623 18 C 2.540978 6.344317 8.776013 4.075629 5.330352 19 C 8.184338 11.569831 12.251693 7.980687 9.156936 20 C 3.980199 7.628680 9.475719 4.753258 6.040095 21 C 4.696306 8.719661 10.832611 6.077264 7.038147 22 C 6.070202 9.945202 11.629842 6.963839 7.947097 23 C 6.760150 10.211670 11.211525 6.766887 7.989232 24 C 6.292577 9.302955 9.906606 5.608470 7.124712 25 C 4.977728 7.983193 8.967948 4.470117 6.101099 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622421 2.346361 2.645976 3.656090 28 C 7.587221 4.076508 1.342097 4.031134 4.674183 29 C 7.832239 3.615248 2.350053 4.943554 5.149046 30 C 6.917969 2.342494 3.607040 4.794256 4.712977 31 C 5.597735 1.353304 4.065544 3.683142 3.682950 32 H 7.984187 6.927349 6.825346 4.780879 3.122298 33 H 6.780893 3.426223 5.023109 4.279749 2.135418 34 H 4.107568 4.777167 5.736212 0.976541 3.221729 35 H 2.841471 2.284076 6.223283 3.354712 4.114180 36 H 2.448494 7.238963 10.602543 6.042805 6.837499 37 H 4.420316 8.730408 11.362282 6.580481 7.292270 38 H 6.767611 10.808269 12.679077 7.986240 8.798284 39 H 7.118225 9.743054 9.745476 5.795149 7.449751 40 H 4.921010 7.362135 7.956809 3.617921 5.598862 41 H 6.556370 4.511176 2.589501 2.246677 3.767642 42 H 8.865999 4.503258 2.593942 5.987684 6.118059 43 H 7.358198 2.554325 4.507151 5.763672 5.444108 44 H 4.150897 2.309999 6.141868 3.358601 2.072826 45 H 3.490251 3.837736 6.765884 2.723381 2.041690 46 H 4.206330 4.649650 5.473409 2.616821 5.170676 47 H 3.463857 4.388758 6.571196 3.937273 5.953895 48 H 4.608616 3.471175 4.877804 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429340 6.418953 0.000000 9 N 9.165233 11.245978 7.628086 0.000000 10 C 1.320725 1.357187 5.721048 9.932368 0.000000 11 C 2.201813 1.320710 5.656389 11.324924 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296254 4.405665 2.967810 10.007297 4.286088 14 C 4.603639 5.889725 2.476342 10.045965 5.720848 15 C 5.732353 6.921328 3.169736 10.357152 6.773212 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012185 8.027283 2.305312 7.756420 7.328328 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230961 10.370650 6.482978 1.162281 9.083430 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527338 8.781637 3.730565 4.829838 7.703894 22 C 7.251735 9.502152 4.874922 3.508114 8.319207 23 C 7.175270 9.381406 5.086049 2.591316 8.147588 24 C 6.350449 8.512116 4.248104 3.509707 7.323544 25 C 5.516674 7.707559 2.867414 4.831874 6.624733 26 C 4.029917 4.367323 4.424533 11.343387 4.657603 27 C 4.405121 4.470040 5.182392 11.512817 4.780403 28 C 5.492104 5.049194 6.531704 12.827136 5.631180 29 C 6.183712 5.512577 7.205237 13.915919 6.307457 30 C 5.923191 5.425264 6.685441 13.785935 6.214375 31 C 4.914951 4.873028 5.359981 12.565627 5.439400 32 H 2.099875 2.149909 6.339070 9.630561 1.081780 33 H 3.230546 2.148194 6.152331 12.270754 3.145011 34 H 3.233824 5.008833 1.918664 8.161367 4.367765 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.881002 8.917284 3.349076 7.712243 8.181615 37 H 6.897211 9.108637 4.071671 5.633648 8.099661 38 H 8.084194 10.316620 5.833857 3.489412 9.120625 39 H 6.609821 8.654893 4.888183 3.492787 7.460657 40 H 5.103441 7.185784 2.519621 5.646646 6.187441 41 H 4.193213 4.530804 4.925957 10.705737 4.579143 42 H 7.131762 6.238979 8.278718 14.917990 7.133578 43 H 6.719502 6.099585 7.446000 14.697894 6.984768 44 H 3.257111 3.959038 4.083496 10.970528 4.115810 45 H 2.513529 4.184655 2.758887 9.213841 3.743953 46 H 5.629802 6.947294 2.986557 9.629687 6.653499 47 H 6.630699 7.912297 3.468106 10.536604 7.734315 48 H 6.079520 6.931704 4.176628 11.319184 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965422 2.519398 1.503142 2.479291 17 C 7.204867 4.782275 4.812769 3.912264 4.670022 18 C 6.663252 4.379517 4.266003 3.667915 4.343603 19 C 10.363275 8.961945 8.923800 8.915196 9.256446 20 C 7.376891 5.359680 5.278815 4.930376 5.474306 21 C 8.370746 6.405246 6.525346 6.142857 6.763744 22 C 9.248904 7.484394 7.591489 7.340469 7.878833 23 C 9.245320 7.672712 7.624175 7.538422 7.927539 24 C 8.354830 6.826142 6.591791 6.594007 6.867161 25 C 7.378032 5.627176 5.336116 5.232287 5.557653 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688087 5.080356 4.350369 5.121803 5.095513 30 C 4.360859 4.392170 3.848246 4.420255 4.636860 31 C 3.670337 3.108358 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212143 6.624357 7.623712 33 H 1.081186 2.857923 3.577784 4.862016 5.900518 34 H 4.372480 2.655412 1.921994 2.478138 3.071393 35 H 4.906626 2.738083 2.167708 1.093643 2.154328 36 H 8.124354 5.740321 5.872069 4.948581 5.669576 37 H 8.617758 6.560528 6.818328 6.309488 7.041292 38 H 10.089379 8.347553 8.554467 8.272140 8.857637 39 H 8.600563 7.281810 6.932469 7.069979 7.209785 40 H 6.823126 5.136215 4.616761 4.606907 4.785994 41 H 3.998271 3.821014 2.723476 3.860205 3.814025 42 H 5.520426 6.128241 5.434207 6.172838 6.060029 43 H 5.011319 5.073068 4.697480 5.095206 5.350197 44 H 2.725018 1.091360 2.188058 2.814063 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058071 4.217813 2.780723 2.167664 1.092422 47 H 6.834362 4.708494 3.511318 2.170873 1.092995 48 H 5.861860 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026442 2.501540 3.716229 1.402184 22 C 5.975471 4.403745 3.772427 2.451217 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717402 1.401554 26 C 3.860773 6.240982 5.751541 10.288324 6.759537 27 C 4.869349 7.232394 6.549337 10.522920 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983549 8.547985 12.907239 9.543144 30 C 5.868356 8.212475 7.959490 12.726234 9.090408 31 C 4.526733 6.850625 6.606920 11.485193 7.761883 32 H 6.755059 7.924998 7.037808 8.875311 7.129676 33 H 5.723046 7.621169 7.213009 11.279470 8.074445 34 H 2.433735 4.182069 3.166858 7.099152 3.777698 35 H 2.118686 4.260685 4.329978 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826272 2.738453 2.728262 4.581931 2.162283 38 H 6.863651 5.067399 4.646854 2.672974 3.406881 39 H 6.182703 5.881360 4.632011 2.674381 3.407104 40 H 3.777948 4.032568 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758837 6.901161 42 H 7.638100 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772838 8.661213 13.620063 9.866844 44 H 3.380945 5.136993 5.004853 9.877478 6.125027 45 H 2.551099 3.918060 3.530350 8.123072 4.475491 46 H 2.764023 4.794088 4.184388 8.566098 5.079600 47 H 2.689796 4.480944 4.392633 9.427245 5.577714 48 H 3.434259 5.704080 5.399929 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400804 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033078 9.074310 9.028007 7.919004 6.708066 27 C 8.699076 9.606969 9.361170 8.138775 7.053632 28 C 10.081879 10.990149 10.720330 9.476299 8.415459 29 C 10.842413 11.850342 11.706962 10.517728 9.375577 30 C 10.324196 11.431949 11.451326 10.356722 9.125747 31 C 8.970246 10.101699 10.182172 9.139718 7.877100 32 H 7.909172 8.356782 8.081529 7.312715 6.805643 33 H 9.096078 10.058678 10.111653 9.203601 8.147031 34 H 5.108802 6.001967 5.846326 4.728027 3.535694 35 H 6.800748 8.070122 8.398167 7.541139 6.166369 36 H 2.928610 4.249014 5.271978 5.285939 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251536 9.044780 8.667685 7.393273 6.409437 42 H 11.919866 12.916825 12.744680 11.534948 10.414675 43 H 11.054085 12.214050 12.316564 11.267967 10.004382 44 H 7.091779 8.249183 8.559221 7.780401 6.544196 45 H 5.418983 6.519024 6.815086 6.093746 4.902932 46 H 6.434926 7.421300 7.300133 6.144283 4.914800 47 H 6.773285 7.928651 8.083772 7.120478 5.809607 48 H 7.826722 8.928720 8.928246 7.816243 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629555 5.615754 6.440145 7.206157 7.217674 33 H 3.136264 3.644277 4.052974 4.054658 3.593204 34 H 3.193804 3.608972 4.993718 5.875509 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098468 36 H 7.294992 8.308512 9.595730 10.023720 9.207850 37 H 8.336914 9.143975 10.513561 11.160284 10.517662 38 H 10.053603 10.631725 12.017032 12.847770 12.383289 39 H 8.141662 8.176606 9.460136 10.594211 10.575103 40 H 5.886769 6.115926 7.455467 8.464808 8.306996 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978566 4.044927 45 H 3.459632 4.486916 5.711446 6.133840 5.429306 46 H 3.321231 3.652120 4.734623 5.440581 5.223458 47 H 4.004870 4.723963 5.637170 5.958863 5.405156 48 H 2.663112 3.187373 3.925204 4.234866 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479188 0.000000 33 H 3.097821 4.160907 0.000000 34 H 4.431994 4.999035 4.948874 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848140 8.728332 8.546227 5.224234 5.204018 37 H 9.140588 8.371197 9.278412 5.638632 6.814377 38 H 11.037126 9.115536 10.903103 7.026480 8.939479 39 H 9.435237 7.361140 9.473789 5.014753 8.079269 40 H 7.117516 6.436834 7.552826 2.747189 5.623709 41 H 3.368710 5.271356 4.201149 3.168951 4.519356 42 H 3.389585 7.988522 4.821678 6.929527 6.058660 43 H 2.135534 8.008339 4.105455 6.553392 4.570353 44 H 2.801736 5.152644 2.686789 3.638924 2.562766 45 H 4.102392 4.592398 3.791106 2.551827 3.022912 46 H 4.247163 7.396651 6.232322 2.647494 3.061983 47 H 4.426495 8.581573 6.823094 3.881607 2.514063 48 H 3.065147 7.872432 5.721161 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306542 0.000000 38 H 4.708949 2.457601 0.000000 39 H 6.300545 4.958342 4.303945 0.000000 40 H 4.761958 4.299080 4.957620 2.473511 0.000000 41 H 8.206861 8.807366 10.091272 7.329110 5.426651 42 H 11.086757 12.243482 13.919510 11.570069 9.483809 43 H 9.718843 11.164188 13.134072 11.538723 9.227529 44 H 6.028014 7.105957 9.058821 8.293843 6.098453 45 H 4.823549 5.523808 7.339843 6.663852 4.587457 46 H 5.805567 6.870562 8.446506 6.371695 4.036162 47 H 5.371644 6.958652 8.857615 7.540021 5.153687 48 H 6.700745 8.106604 9.918250 8.081837 5.696881 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491009 6.396250 6.058946 4.762476 4.400701 47 H 4.892256 6.873381 5.985403 4.909551 4.820881 48 H 3.550006 5.132241 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898991051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 367. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000000226 -0.000000006 2 9 0.000000169 0.000000538 0.000000340 3 9 0.000000235 0.000001001 0.000000264 4 8 0.000000045 0.000000098 -0.000000110 5 7 -0.000000157 -0.000000086 0.000000553 6 7 0.000000128 -0.000000084 0.000000792 7 7 0.000000035 0.000000073 0.000000903 8 7 0.000000034 -0.000000145 -0.000000372 9 7 -0.000000439 -0.000001265 -0.000000673 10 6 0.000000030 -0.000000171 0.000000451 11 6 0.000000283 0.000000338 0.000000773 12 6 0.000000328 -0.000000013 0.000000239 13 6 0.000000215 0.000000380 0.000000184 14 6 0.000000171 0.000000071 -0.000000121 15 6 -0.000000018 0.000000449 -0.000000305 16 6 -0.000000181 -0.000000032 -0.000000288 17 6 -0.000000187 -0.000000324 -0.000000496 18 6 -0.000000340 -0.000000505 0.000000060 19 6 -0.000000277 -0.000001173 -0.000000568 20 6 -0.000000214 -0.000000540 -0.000000420 21 6 -0.000000277 -0.000000818 -0.000000503 22 6 -0.000000248 -0.000001022 -0.000000541 23 6 -0.000000352 -0.000000944 -0.000000397 24 6 -0.000000322 -0.000000673 -0.000000567 25 6 -0.000000154 -0.000000542 -0.000000425 26 6 0.000000189 0.000000515 0.000000102 27 6 0.000000256 0.000000574 0.000000132 28 6 0.000000166 0.000000894 0.000000172 29 6 0.000000373 0.000000985 0.000000379 30 6 0.000000282 0.000000858 0.000000437 31 6 0.000000079 0.000000708 0.000000143 32 1 0.000000009 -0.000000216 0.000000777 33 1 0.000000166 0.000000396 0.000000767 34 1 -0.000000080 -0.000000013 0.000000099 35 1 0.000000110 0.000000396 -0.000000061 36 1 -0.000000138 -0.000000592 -0.000000427 37 1 -0.000000252 -0.000000873 -0.000000385 38 1 -0.000000351 -0.000001200 -0.000000499 39 1 -0.000000216 -0.000000674 -0.000000511 40 1 -0.000000135 -0.000000355 -0.000000443 41 1 0.000000101 0.000000563 0.000000135 42 1 0.000000356 0.000001183 0.000000447 43 1 0.000000288 0.000000989 0.000000460 44 1 0.000000097 0.000000165 0.000000376 45 1 -0.000000058 -0.000000063 0.000000348 46 1 0.000000074 0.000000387 -0.000000402 47 1 0.000000041 0.000000387 -0.000000501 48 1 0.000000121 0.000000600 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000464 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 0.000000056 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= 2.73D-12 DEPred=-1.23D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.05211178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.12036 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10116 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00001 -0.00001 3.08517 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36196 -0.00000 0.00000 -0.00001 -0.00001 2.36195 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80657 D65 -1.77275 -0.00000 0.00000 -0.00001 -0.00001 -1.77276 D66 1.34190 -0.00000 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D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.239483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691587 2 9 0 -2.003627 10.810987 2.800687 3 9 0 2.378689 9.373291 -0.043537 4 8 0 1.081968 8.428587 4.470359 5 7 0 1.113423 11.198615 5.093702 6 7 0 2.112955 10.926788 5.956971 7 7 0 2.706326 12.604628 4.562064 8 7 0 -0.487938 7.381311 6.489932 9 7 0 3.762718 4.214041 11.975185 10 6 0 3.041599 11.794650 5.598155 11 6 0 1.484716 12.195790 4.270871 12 6 0 -0.111031 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351453 8.339802 4.376191 15 6 0 -1.360905 7.115040 3.454436 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979417 4.694993 11.263832 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364939 10.059890 22 6 0 0.815822 5.791418 10.910032 23 6 0 2.015229 5.285473 10.389868 24 6 0 2.268812 5.362934 9.014386 25 6 0 1.328921 5.935791 8.172657 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972499 28 6 0 1.292591 9.728449 0.660365 29 6 0 0.325418 10.512475 0.051786 30 6 0 -0.793237 10.871529 0.796050 31 6 0 -0.902961 10.438551 2.106961 32 1 0 3.993762 11.848190 6.108809 33 1 0 0.841422 12.589001 3.495938 34 1 0 0.910507 7.991735 5.326744 35 1 0 -2.211839 8.971959 4.139194 36 1 0 -2.733397 7.070416 8.955204 37 1 0 -1.028028 6.773306 10.479555 38 1 0 0.624575 5.739839 11.976436 39 1 0 3.197517 4.971895 8.612782 40 1 0 1.520092 5.989976 7.106787 41 1 0 1.956579 8.684924 2.416848 42 1 0 0.447558 10.832058 -0.976955 43 1 0 -1.582527 11.482807 0.372538 44 1 0 -0.939803 11.085917 4.832631 45 1 0 -0.256299 10.108685 6.144614 46 1 0 -0.477082 6.499360 3.636591 47 1 0 -2.252742 6.509392 3.634594 48 1 0 -1.361428 7.422663 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637521 4.240817 4.790534 0.000000 5 N 5.437628 3.888981 5.596779 2.839472 0.000000 6 N 5.918185 5.188620 6.204036 3.084471 1.348401 7 N 7.623481 5.338844 5.635641 4.481771 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368709 9 N 9.343694 12.686285 13.152304 9.015056 10.156665 10 C 7.200606 5.852155 6.175041 4.054931 2.080286 11 C 6.592675 4.030837 5.232571 3.793919 1.345090 12 C 4.083422 3.011655 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713129 3.807953 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522846 4.978925 5.913614 18 C 2.540977 6.344313 8.776017 4.075627 5.330349 19 C 8.184337 11.569828 12.251692 7.980683 9.156939 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719648 10.832603 6.077250 7.038123 22 C 6.070202 9.945192 11.629835 6.963827 7.947077 23 C 6.760149 10.211668 11.211525 6.766884 7.989234 24 C 6.292575 9.302961 9.906615 5.608477 7.124736 25 C 4.977726 7.983199 8.967958 4.470126 6.101124 26 C 5.258973 2.373200 3.623438 2.355923 3.014537 27 C 6.418000 3.622422 2.346361 2.645978 3.656089 28 C 7.587223 4.076508 1.342097 4.031136 4.674181 29 C 7.832239 3.615248 2.350053 4.943556 5.149044 30 C 6.917967 2.342494 3.607040 4.794258 4.712977 31 C 5.597732 1.353304 4.065543 3.683144 3.682951 32 H 7.984184 6.927346 6.825317 4.780873 3.122297 33 H 6.780877 3.426224 5.023133 4.279768 2.135419 34 H 4.107566 4.777167 5.736216 0.976541 3.221733 35 H 2.841474 2.284071 6.223284 3.354711 4.114177 36 H 2.448494 7.238958 10.602547 6.042803 6.837488 37 H 4.420317 8.730387 11.362267 6.580461 7.292227 38 H 6.767612 10.808254 12.679064 7.986223 8.798251 39 H 7.118222 9.743066 9.745493 5.795164 7.449792 40 H 4.921007 7.362149 7.956831 3.617945 5.598911 41 H 6.556374 4.511176 2.589502 2.246678 3.767639 42 H 8.866000 4.503258 2.593942 5.987686 6.118057 43 H 7.358195 2.554325 4.507150 5.763674 5.444108 44 H 4.150885 2.310000 6.141864 3.358601 2.072824 45 H 3.490239 3.837737 6.765884 2.723383 2.041691 46 H 4.206340 4.649646 5.473413 2.616815 5.170675 47 H 3.463870 4.388756 6.571204 3.937270 5.953895 48 H 4.608623 3.471172 4.877812 3.353230 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165239 11.245990 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932380 0.000000 11 C 2.201814 1.320710 5.656394 11.324931 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468086 13 C 3.296248 4.405666 2.967811 10.007294 4.286083 14 C 4.603637 5.889725 2.476341 10.045962 5.720845 15 C 5.732348 6.921329 3.169733 10.357146 6.773207 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012182 8.027275 2.305312 7.756420 7.328324 18 C 5.224957 7.352869 1.377459 6.859067 6.529219 19 C 8.230966 10.370661 6.482976 1.162281 9.083441 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527316 8.781613 3.730562 4.829838 7.703872 22 C 7.251717 9.502134 4.874919 3.508114 8.319190 23 C 7.175274 9.381415 5.086048 2.591316 8.147596 24 C 6.350477 8.512152 4.248104 3.509706 7.323580 25 C 5.516704 7.707595 2.867415 4.831874 6.624769 26 C 4.029908 4.367322 4.424534 11.343385 4.657594 27 C 4.405107 4.470037 5.182395 11.512814 4.780388 28 C 5.492089 5.049189 6.531706 12.827134 5.631162 29 C 6.183700 5.512570 7.205238 13.915917 6.307441 30 C 5.923183 5.425258 6.685440 13.785932 6.214364 31 C 4.914947 4.873025 5.359981 12.565625 5.439393 32 H 2.099874 2.149909 6.339077 9.630576 1.081780 33 H 3.230547 2.148194 6.152336 12.270761 3.145010 34 H 3.233822 5.008841 1.918664 8.161363 4.367766 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880998 8.917274 3.349076 7.712242 8.181610 37 H 6.897170 9.108590 4.071665 5.633649 8.099618 38 H 8.084162 10.316585 5.833854 3.489413 9.120593 39 H 6.609868 8.654952 4.888185 3.492786 7.460715 40 H 5.103497 7.185847 2.519625 5.646646 6.187503 41 H 4.193194 4.530801 4.925960 10.705734 4.579125 42 H 7.131749 6.238971 8.278720 14.917988 7.133562 43 H 6.719497 6.099580 7.445999 14.697892 6.984759 44 H 3.257114 3.959034 4.083495 10.970527 4.115810 45 H 2.513536 4.184656 2.758889 9.213842 3.743958 46 H 5.629793 6.947294 2.986555 9.629680 6.653492 47 H 6.630696 7.912298 3.468102 10.536596 7.734311 48 H 6.079515 6.931704 4.176626 11.319178 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880318 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363281 8.961943 8.923797 8.915193 9.256441 20 C 7.376891 5.359676 5.278813 4.930374 5.474305 21 C 8.370722 6.405225 6.525334 6.142853 6.763747 22 C 9.248884 7.484377 7.591478 7.340465 7.878835 23 C 9.245325 7.672710 7.624172 7.538420 7.927535 24 C 8.354859 6.826156 6.591797 6.594006 6.867152 25 C 7.378062 5.627192 5.336124 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712760 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721315 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095516 30 C 4.360861 4.392171 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615401 32 H 3.129561 4.454550 5.212137 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900527 34 H 4.372489 2.655411 1.921994 2.478137 3.071392 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124340 5.740312 5.872067 4.948583 5.669583 37 H 8.617712 6.560493 6.818308 6.309482 7.041298 38 H 10.089345 8.347527 8.554451 8.272135 8.857641 39 H 8.600612 7.281835 6.932482 7.069981 7.209772 40 H 6.823181 5.136249 4.616781 4.606909 4.785978 41 H 3.998279 3.821011 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172839 6.060032 43 H 5.011319 5.073069 4.697481 5.095205 5.350196 44 H 2.725011 1.091360 2.188057 2.814061 4.224289 45 H 3.301220 1.091477 2.176544 2.730499 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716229 1.402183 22 C 5.975470 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524808 7.901938 11.858101 8.746118 29 C 6.573578 8.983549 8.547985 12.907237 9.543143 30 C 5.868355 8.212473 7.959488 12.726232 9.090406 31 C 4.526732 6.850622 6.606918 11.485191 7.761881 32 H 6.755061 7.924997 7.037812 8.875325 7.129682 33 H 5.723046 7.621155 7.213005 11.279476 8.074444 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826269 2.738458 2.728260 4.581932 2.162282 38 H 6.863649 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758835 6.901162 42 H 7.638102 10.050520 9.624705 13.925183 10.613749 43 H 6.513481 8.772834 8.661211 13.620060 9.866842 44 H 3.380942 5.136983 5.004848 9.877477 6.125024 45 H 2.551098 3.918049 3.530345 8.123073 4.475488 46 H 2.764025 4.794097 4.184391 8.566092 5.079599 47 H 2.689797 4.480953 4.392635 9.427237 5.577712 48 H 3.434259 5.704086 5.399930 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788753 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033067 9.074300 9.028005 7.919011 6.708075 27 C 8.699066 9.606960 9.361169 8.138783 7.053642 28 C 10.081870 10.990141 10.720329 9.476307 8.415468 29 C 10.842403 11.850333 11.706961 10.517735 9.375586 30 C 10.324186 11.431939 11.451324 10.356728 9.125755 31 C 8.970235 10.101689 10.182170 9.139724 7.877107 32 H 7.909153 8.356766 8.081541 7.312755 6.805682 33 H 9.096052 10.058658 10.111657 9.203628 8.147059 34 H 5.108789 6.001955 5.846322 4.728033 3.535703 35 H 6.800745 8.070119 8.398167 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251526 9.044771 8.667684 7.393282 6.409448 42 H 11.919857 12.916816 12.744679 11.534955 10.414683 43 H 11.054074 12.214040 12.316562 11.267973 10.004388 44 H 7.091759 8.249166 8.559220 7.780413 6.544210 45 H 5.418961 6.519007 6.815085 6.093762 4.902951 46 H 6.434931 7.421303 7.300129 6.144273 4.914790 47 H 6.773292 7.928655 8.083766 7.120462 5.809591 48 H 7.826724 8.928721 8.928243 7.816235 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440121 7.206136 7.217660 33 H 3.136281 3.644299 4.052997 4.054676 3.593217 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294991 8.308513 9.595732 10.023720 9.207848 37 H 8.336895 9.143958 10.513545 11.160267 10.517643 38 H 10.053588 10.631711 12.017018 12.847756 12.383274 39 H 8.141676 8.176622 9.460152 10.594226 10.575116 40 H 5.886789 6.115947 7.455487 8.464826 8.307012 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486917 5.711447 6.133840 5.429306 46 H 3.321229 3.652121 4.734625 5.440581 5.223456 47 H 4.004871 4.723967 5.637176 5.958867 5.405157 48 H 2.663114 3.187379 3.925210 4.234870 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948887 0.000000 35 H 2.827371 7.117695 4.776943 3.481402 0.000000 36 H 7.848137 8.728331 8.546210 5.224231 5.204021 37 H 9.140568 8.371155 9.278365 5.638612 6.814371 38 H 11.037110 9.115505 10.903068 7.026464 8.939475 39 H 9.435250 7.361204 9.473837 5.014767 8.079272 40 H 7.117533 6.436900 7.552878 2.747214 5.623713 41 H 3.368710 5.271332 4.201170 3.168954 4.519356 42 H 3.389584 7.988500 4.821695 6.929529 6.058659 43 H 2.135534 8.008327 4.105462 6.553393 4.570349 44 H 2.801735 5.152646 2.686778 3.638923 2.562762 45 H 4.102393 4.592404 3.791101 2.551828 3.022912 46 H 4.247160 7.396641 6.232333 2.647490 3.061983 47 H 4.426495 8.581568 6.823102 3.881604 2.514066 48 H 3.065146 7.872424 5.721174 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306556 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206864 8.807349 10.091258 7.329127 5.426674 42 H 11.086758 12.243465 13.919496 11.570083 9.483827 43 H 9.718840 11.164168 13.134057 11.538735 9.227543 44 H 6.028004 7.105923 9.058796 8.293867 6.098483 45 H 4.823537 5.523769 7.339816 6.663881 4.587495 46 H 5.805576 6.870571 8.446511 6.371680 4.036142 47 H 5.371654 6.958668 8.857624 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081827 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978336 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396251 6.058943 4.762471 4.400699 47 H 4.892262 6.873386 5.985403 4.909550 4.820881 48 H 3.550013 5.132246 4.546220 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899799109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3142 761. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000000073 -0.000000485 2 9 0.000000178 0.000000560 0.000000291 3 9 0.000000308 0.000000930 0.000000229 4 8 0.000000016 0.000000195 0.000000171 5 7 0.000000300 0.000000170 0.000000532 6 7 -0.000000043 -0.000000175 0.000000245 7 7 0.000000252 0.000000151 0.000000809 8 7 -0.000000236 -0.000000177 -0.000000122 9 7 -0.000000392 -0.000001281 -0.000000643 10 6 0.000000101 -0.000000035 0.000001008 11 6 -0.000000020 0.000000040 0.000000685 12 6 -0.000000166 0.000000158 0.000000428 13 6 -0.000000063 0.000000123 0.000000040 14 6 -0.000000087 0.000000420 -0.000000088 15 6 0.000000124 0.000000378 -0.000000368 16 6 0.000000220 -0.000000038 -0.000000096 17 6 -0.000000088 -0.000000505 -0.000000204 18 6 0.000000082 -0.000000307 -0.000000710 19 6 -0.000000215 -0.000001236 -0.000000418 20 6 -0.000000194 -0.000000631 -0.000000366 21 6 -0.000000260 -0.000000844 -0.000000396 22 6 -0.000000504 -0.000000959 -0.000000386 23 6 -0.000000310 -0.000000921 -0.000000681 24 6 -0.000000147 -0.000000708 -0.000000593 25 6 -0.000000252 -0.000000486 -0.000000455 26 6 0.000000122 0.000000510 0.000000278 27 6 0.000000089 0.000000668 0.000000239 28 6 0.000000315 0.000000834 0.000000360 29 6 0.000000210 0.000001013 0.000000348 30 6 0.000000247 0.000000917 0.000000342 31 6 0.000000326 0.000000589 0.000000445 32 1 0.000000096 -0.000000198 0.000000782 33 1 0.000000208 0.000000312 0.000000774 34 1 0.000000078 0.000000061 -0.000000282 35 1 0.000000033 0.000000219 -0.000000006 36 1 -0.000000243 -0.000000553 -0.000000378 37 1 -0.000000275 -0.000000924 -0.000000382 38 1 -0.000000363 -0.000001235 -0.000000471 39 1 -0.000000206 -0.000000640 -0.000000533 40 1 -0.000000133 -0.000000307 -0.000000367 41 1 0.000000179 0.000000486 0.000000070 42 1 0.000000336 0.000001189 0.000000414 43 1 0.000000311 0.000000985 0.000000460 44 1 0.000000092 0.000000126 0.000000444 45 1 0.000000059 -0.000000143 0.000000186 46 1 -0.000000007 0.000000329 -0.000000418 47 1 0.000000025 0.000000409 -0.000000477 48 1 0.000000101 0.000000604 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000465 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 0.000000063 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= 5.82D-11 DEPred=-1.24D-11 R=-4.70D+00 Trust test=-4.70D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.30465615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64872 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 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2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00001 -0.00001 3.11766 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11217 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D12 -3.10705 -0.00000 0.00000 -0.00001 -0.00001 -3.10705 D13 0.04422 -0.00000 0.00000 -0.00001 -0.00001 0.04421 D14 -1.57044 -0.00000 0.00000 -0.00002 -0.00002 -1.57046 D15 2.56698 -0.00000 0.00000 -0.00002 -0.00002 2.56696 D16 0.52607 -0.00000 0.00000 -0.00002 -0.00002 0.52605 D17 1.52880 -0.00000 0.00000 -0.00001 -0.00001 1.52879 D18 -0.61696 -0.00000 0.00000 -0.00001 -0.00001 -0.61698 D19 -2.65787 -0.00000 0.00000 -0.00002 -0.00002 -2.65788 D20 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D25 3.13468 -0.00000 0.00000 0.00000 0.00000 3.13468 D26 -0.00781 0.00000 0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01340 0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91760 -0.00000 0.00000 -0.00000 -0.00000 0.91760 D31 3.03481 -0.00000 0.00000 -0.00000 -0.00000 3.03480 D32 -1.13500 0.00000 0.00000 -0.00000 -0.00000 -1.13500 D33 3.04759 -0.00000 0.00000 -0.00000 -0.00000 3.04759 D34 -1.11839 -0.00000 0.00000 -0.00000 -0.00000 -1.11839 D35 0.99499 0.00000 0.00000 0.00000 0.00000 0.99499 D36 -1.14696 -0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 0.00000 0.00000 0.00000 0.00000 0.97025 D38 3.08363 0.00000 0.00000 0.00000 0.00000 3.08363 D39 -1.05004 0.00000 0.00000 -0.00000 -0.00000 -1.05004 D40 1.07829 -0.00000 0.00000 -0.00000 -0.00000 1.07829 D41 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D42 3.12119 0.00000 0.00000 -0.00000 -0.00000 3.12119 D43 -1.03366 -0.00000 0.00000 -0.00000 -0.00000 -1.03367 D44 1.03056 0.00000 0.00000 -0.00000 -0.00000 1.03056 D45 1.01531 -0.00000 0.00000 -0.00000 -0.00000 1.01531 D46 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D47 -1.07532 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-1.77275 D66 1.34190 0.00000 0.00000 0.00001 0.00001 1.34190 D67 0.30122 0.00000 0.00000 0.00001 0.00001 0.30123 D68 -2.86730 -0.00000 0.00000 0.00000 0.00000 -2.86729 D69 -0.01273 -0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D71 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D72 -0.02223 0.00000 0.00000 0.00000 0.00000 -0.02222 D73 2.87531 0.00000 0.00000 0.00003 0.00003 2.87534 D74 -0.26788 0.00000 0.00000 0.00003 0.00003 -0.26785 D75 -0.28251 0.00000 0.00000 0.00003 0.00003 -0.28248 D76 2.85749 0.00000 0.00000 0.00003 0.00003 2.85752 D77 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D78 -0.03084 0.00000 0.00000 0.00000 0.00000 -0.03083 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11233 0.00000 0.00000 0.00000 0.00000 3.11233 D81 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D82 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D83 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.599565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963643 7.974928 6.691585 2 9 0 -2.003623 10.811000 2.800691 3 9 0 2.378674 9.373271 -0.043546 4 8 0 1.081966 8.428589 4.470357 5 7 0 1.113433 11.198612 5.093698 6 7 0 2.112955 10.926790 5.956978 7 7 0 2.706347 12.604613 4.562059 8 7 0 -0.487936 7.381319 6.489935 9 7 0 3.762721 4.214050 11.975190 10 6 0 3.041606 11.794646 5.598163 11 6 0 1.484738 12.195775 4.270858 12 6 0 -0.111026 10.433434 5.112740 13 6 0 -0.055896 9.193769 4.179899 14 6 0 -1.351456 8.339809 4.376194 15 6 0 -1.360915 7.115046 3.454439 16 6 0 -1.473503 7.892419 5.806013 17 6 0 -2.183349 7.278041 8.048579 18 6 0 -0.863626 7.033494 7.768710 19 6 0 2.979420 4.695000 11.263836 20 6 0 0.123863 6.440388 8.680174 21 6 0 -0.114492 6.364903 10.059887 22 6 0 0.815805 5.791384 10.910029 23 6 0 2.015231 5.285478 10.389870 24 6 0 2.268832 5.362975 9.014394 25 6 0 1.328940 5.935831 8.172665 26 6 0 0.064168 9.648492 2.730733 27 6 0 1.180761 9.295835 1.972495 28 6 0 1.292581 9.728438 0.660360 29 6 0 0.325411 10.512469 0.051783 30 6 0 -0.793239 10.871532 0.796050 31 6 0 -0.902961 10.438556 2.106962 32 1 0 3.993765 11.848187 6.108825 33 1 0 0.841453 12.588980 3.495914 34 1 0 0.910507 7.991737 5.326741 35 1 0 -2.211843 8.971966 4.139201 36 1 0 -2.733401 7.070405 8.955199 37 1 0 -1.028062 6.773238 10.479547 38 1 0 0.624543 5.739776 11.976429 39 1 0 3.197552 4.971967 8.612794 40 1 0 1.520126 5.990044 7.106799 41 1 0 1.956569 8.684911 2.416841 42 1 0 0.447548 10.832049 -0.976959 43 1 0 -1.582527 11.482813 0.372539 44 1 0 -0.939797 11.085925 4.832632 45 1 0 -0.256291 10.108689 6.144612 46 1 0 -0.477095 6.499361 3.636592 47 1 0 -2.252755 6.509404 3.634599 48 1 0 -1.361438 7.422670 2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909582 0.000000 3 F 8.709632 5.418604 0.000000 4 O 4.637522 4.240816 4.790531 0.000000 5 N 5.437640 3.888980 5.596783 2.839467 0.000000 6 N 5.918191 5.188620 6.204056 3.084476 1.348401 7 N 7.623493 5.338847 5.635648 4.481763 2.190172 8 N 2.553851 5.260279 7.407543 2.764066 4.368705 9 N 9.343696 12.686288 13.152307 9.015061 10.156661 10 C 7.200613 5.852158 6.175064 4.054932 2.080287 11 C 6.592690 4.030838 5.232565 3.793905 1.345090 12 C 4.083433 3.011652 5.823215 2.419771 1.444009 13 C 4.031021 2.882931 4.878200 1.401640 2.494345 14 C 2.844876 3.002385 5.875033 2.436860 3.842296 15 C 3.713118 3.807956 5.596428 2.953837 5.048275 16 C 1.735385 4.222689 7.158877 2.932895 4.257997 17 C 1.713459 6.328857 9.522842 4.978927 5.913625 18 C 2.540978 6.344317 8.776013 4.075629 5.330353 19 C 8.184338 11.569831 12.251694 7.980688 9.156936 20 C 3.980199 7.628680 9.475719 4.753258 6.040095 21 C 4.696306 8.719662 10.832613 6.077266 7.038151 22 C 6.070202 9.945204 11.629844 6.963841 7.947100 23 C 6.760150 10.211671 11.211526 6.766888 7.989232 24 C 6.292577 9.302954 9.906605 5.608469 7.124708 25 C 4.977728 7.983192 8.967946 4.470115 6.101094 26 C 5.258974 2.373200 3.623438 2.355921 3.014537 27 C 6.417998 3.622421 2.346361 2.645976 3.656091 28 C 7.587221 4.076508 1.342097 4.031134 4.674184 29 C 7.832239 3.615248 2.350053 4.943554 5.149047 30 C 6.917969 2.342494 3.607040 4.794256 4.712978 31 C 5.597736 1.353304 4.065544 3.683142 3.682951 32 H 7.984188 6.927350 6.825349 4.780879 3.122298 33 H 6.780896 3.426224 5.023107 4.279747 2.135418 34 H 4.107568 4.777167 5.736212 0.976541 3.221728 35 H 2.841471 2.284077 6.223283 3.354713 4.114180 36 H 2.448494 7.238964 10.602543 6.042806 6.837501 37 H 4.420315 8.730411 11.362285 6.580485 7.292277 38 H 6.767611 10.808272 12.679080 7.986243 8.798289 39 H 7.118225 9.743052 9.745473 5.795147 7.449744 40 H 4.921011 7.362132 7.956806 3.617916 5.598853 41 H 6.556370 4.511176 2.589501 2.246677 3.767642 42 H 8.865999 4.503258 2.593943 5.987684 6.118060 43 H 7.358198 2.554325 4.507151 5.763672 5.444108 44 H 4.150899 2.309999 6.141868 3.358601 2.072826 45 H 3.490253 3.837736 6.765884 2.723381 2.041690 46 H 4.206328 4.649650 5.473408 2.616822 5.170677 47 H 3.463855 4.388758 6.571196 3.937274 5.953895 48 H 4.608614 3.471175 4.877803 3.353231 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429339 6.418952 0.000000 9 N 9.165232 11.245976 7.628087 0.000000 10 C 1.320725 1.357187 5.721047 9.932367 0.000000 11 C 2.201813 1.320710 5.656388 11.324923 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296254 4.405665 2.967810 10.007297 4.286088 14 C 4.603639 5.889725 2.476342 10.045966 5.720848 15 C 5.732353 6.921328 3.169736 10.357154 6.773212 16 C 4.700307 6.420540 1.303961 8.888599 5.971330 17 C 6.012187 8.027285 2.305312 7.756420 7.328329 18 C 5.224956 7.352869 1.377458 6.859068 6.529217 19 C 8.230960 10.370649 6.482978 1.162281 9.083429 20 C 5.612494 7.850208 2.461056 5.390269 6.832283 21 C 6.527342 8.781641 3.730566 4.829838 7.703898 22 C 7.251738 9.502156 4.874923 3.508114 8.319210 23 C 7.175269 9.381404 5.086049 2.591316 8.147586 24 C 6.350443 8.512110 4.248103 3.509707 7.323537 25 C 5.516668 7.707553 2.867413 4.831875 6.624727 26 C 4.029918 4.367324 4.424533 11.343388 4.657604 27 C 4.405123 4.470040 5.182392 11.512818 4.780405 28 C 5.492106 5.049195 6.531703 12.827137 5.631182 29 C 6.183713 5.512578 7.205237 13.915920 6.307459 30 C 5.923192 5.425264 6.685441 13.785935 6.214376 31 C 4.914952 4.873029 5.359981 12.565628 5.439401 32 H 2.099875 2.149909 6.339069 9.630559 1.081780 33 H 3.230546 2.148194 6.152330 12.270753 3.145011 34 H 3.233824 5.008832 1.918664 8.161368 4.367765 35 H 5.082276 6.128908 3.320838 10.942391 6.139610 36 H 6.881003 8.917286 3.349076 7.712244 8.181617 37 H 6.897218 9.108645 4.071671 5.633648 8.099669 38 H 8.084199 10.316626 5.833858 3.489412 9.120631 39 H 6.609813 8.654883 4.888183 3.492788 7.460647 40 H 5.103431 7.185774 2.519620 5.646647 6.187430 41 H 4.193215 4.530804 4.925956 10.705738 4.579145 42 H 7.131763 6.238981 8.278718 14.917991 7.133580 43 H 6.719503 6.099586 7.446000 14.697895 6.984769 44 H 3.257111 3.959038 4.083496 10.970528 4.115810 45 H 2.513528 4.184655 2.758887 9.213841 3.743953 46 H 5.629803 6.947294 2.986558 9.629688 6.653500 47 H 6.630699 7.912297 3.468107 10.536606 7.734315 48 H 6.079521 6.931703 4.176628 11.319185 6.977940 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375481 1.552418 0.000000 14 C 4.787856 2.542524 1.564051 0.000000 15 C 5.880314 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965422 2.519398 1.503142 2.479291 17 C 7.204869 4.782277 4.812770 3.912264 4.670020 18 C 6.663252 4.379518 4.266003 3.667915 4.343603 19 C 10.363274 8.961945 8.923801 8.915197 9.256447 20 C 7.376891 5.359680 5.278816 4.930376 5.474307 21 C 8.370750 6.405249 6.525348 6.142857 6.763743 22 C 9.248908 7.484397 7.591491 7.340469 7.878833 23 C 9.245320 7.672713 7.624175 7.538423 7.927540 24 C 8.354825 6.826140 6.591789 6.594007 6.867163 25 C 7.378027 5.627173 5.336114 5.232287 5.557655 26 C 3.298281 2.514117 1.523572 2.534597 2.995490 27 C 3.712752 3.581059 2.532266 3.619928 3.662256 28 C 4.377257 4.721316 3.806759 4.767247 4.655936 29 C 4.688087 5.080356 4.350369 5.121803 5.095512 30 C 4.360859 4.392170 3.848246 4.420255 4.636860 31 C 3.670337 3.108358 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212144 6.624357 7.623712 33 H 1.081186 2.857923 3.577783 4.862015 5.900517 34 H 4.372478 2.655411 1.921994 2.478138 3.071394 35 H 4.906626 2.738082 2.167708 1.093643 2.154328 36 H 8.124357 5.740323 5.872070 4.948581 5.669575 37 H 8.617766 6.560534 6.818332 6.309489 7.041291 38 H 10.089385 8.347558 8.554470 8.272141 8.857637 39 H 8.600555 7.281805 6.932466 7.069979 7.209787 40 H 6.823117 5.136209 4.616757 4.606906 4.785997 41 H 3.998271 3.821014 2.723476 3.860205 3.814025 42 H 5.520426 6.128241 5.434207 6.172838 6.060028 43 H 5.011319 5.073068 4.697480 5.095206 5.350197 44 H 2.725018 1.091360 2.188058 2.814063 4.224292 45 H 3.301222 1.091477 2.176543 2.730499 4.173623 46 H 6.058071 4.217813 2.780724 2.167664 1.092422 47 H 6.834361 4.708494 3.511318 2.170873 1.092995 48 H 5.861859 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735622 6.607886 5.696794 0.000000 20 C 3.594548 2.534522 1.468902 4.227990 0.000000 21 C 4.719710 3.026441 2.501540 3.716230 1.402184 22 C 5.975472 4.403744 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941881 3.762267 2.451757 2.423513 25 C 4.157279 3.762060 2.485033 3.717403 1.401554 26 C 3.860773 6.240982 5.751542 10.288325 6.759537 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858104 8.746118 29 C 6.573577 8.983549 8.547985 12.907240 9.543144 30 C 5.868356 8.212476 7.959490 12.726234 9.090408 31 C 4.526733 6.850625 6.606920 11.485193 7.761883 32 H 6.755059 7.924999 7.037807 8.875309 7.129675 33 H 5.723047 7.621171 7.213010 11.279469 8.074445 34 H 2.433735 4.182070 3.166858 7.099153 3.777698 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603687 2.938795 37 H 4.826273 2.738452 2.728262 4.581932 2.162283 38 H 6.863651 5.067398 4.646854 2.672974 3.406881 39 H 6.182702 5.881361 4.632011 2.674381 3.407105 40 H 3.777948 4.032569 2.684992 4.592127 2.151248 41 H 4.886708 7.129844 6.270819 9.758839 6.901161 42 H 7.638100 10.050519 9.624704 13.925186 10.613749 43 H 6.513483 8.772838 8.661213 13.620063 9.866844 44 H 3.380946 5.136995 5.004854 9.877478 6.125028 45 H 2.551100 3.918062 3.530351 8.123073 4.475492 46 H 2.764023 4.794087 4.184388 8.566099 5.079600 47 H 2.689796 4.480943 4.392633 9.427246 5.577715 48 H 3.434259 5.704080 5.399929 10.234580 6.522099 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414374 2.788787 2.410384 1.385666 0.000000 26 C 8.033080 9.074311 9.028008 7.919003 6.708065 27 C 8.699078 9.606971 9.361170 8.138773 7.053630 28 C 10.081881 10.990151 10.720330 9.476298 8.415457 29 C 10.842415 11.850344 11.706963 10.517727 9.375576 30 C 10.324198 11.431951 11.451327 10.356721 9.125746 31 C 8.970248 10.101701 10.182172 9.139717 7.877098 32 H 7.909176 8.356785 8.081528 7.312708 6.805636 33 H 9.096082 10.058681 10.111653 9.203596 8.147026 34 H 5.108804 6.001969 5.846326 4.728025 3.535693 35 H 6.800749 8.070122 8.398168 7.541139 6.166368 36 H 2.928609 4.249013 5.271978 5.285940 4.289782 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251538 9.044782 8.667686 7.393272 6.409436 42 H 11.919868 12.916827 12.744681 11.534946 10.414674 43 H 11.054087 12.214052 12.316564 11.267966 10.004380 44 H 7.091782 8.249186 8.559222 7.780398 6.544193 45 H 5.418987 6.519027 6.815086 6.093743 4.902928 46 H 6.434926 7.421301 7.300134 6.144285 4.914803 47 H 6.773284 7.928650 8.083773 7.120481 5.809610 48 H 7.826722 8.928720 8.928247 7.816244 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629556 5.615756 6.440148 7.206159 7.217676 33 H 3.136263 3.644274 4.052972 4.054656 3.593203 34 H 3.193804 3.608972 4.993718 5.875509 5.632329 35 H 2.760741 4.038473 4.995555 5.051513 4.098468 36 H 7.294992 8.308512 9.595730 10.023720 9.207851 37 H 8.336917 9.143978 10.513564 11.160287 10.517665 38 H 10.053606 10.631728 12.017035 12.847773 12.383291 39 H 8.141659 8.176604 9.460134 10.594209 10.575101 40 H 5.886766 6.115922 7.455464 8.464806 8.306993 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978566 4.044927 45 H 3.459631 4.486916 5.711447 6.133840 5.429306 46 H 3.321231 3.652120 4.734623 5.440580 5.223457 47 H 4.004869 4.723963 5.637170 5.958862 5.405155 48 H 2.663112 3.187373 3.925203 4.234865 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479190 0.000000 33 H 3.097820 4.160907 0.000000 34 H 4.431994 4.999034 4.948872 0.000000 35 H 2.827375 7.117698 4.776947 3.481403 0.000000 36 H 7.848141 8.728334 8.546230 5.224235 5.204018 37 H 9.140591 8.371205 9.278420 5.638635 6.814378 38 H 11.037128 9.115543 10.903109 7.026483 8.939480 39 H 9.435235 7.361128 9.473782 5.014751 8.079268 40 H 7.117513 6.436823 7.552817 2.747184 5.623708 41 H 3.368710 5.271359 4.201146 3.168951 4.519356 42 H 3.389585 7.988525 4.821677 6.929527 6.058660 43 H 2.135534 8.008340 4.105455 6.553392 4.570353 44 H 2.801735 5.152644 2.686790 3.638924 2.562766 45 H 4.102391 4.592397 3.791106 2.551827 3.022912 46 H 4.247163 7.396652 6.232321 2.647495 3.061983 47 H 4.426495 8.581574 6.823093 3.881608 2.514063 48 H 3.065146 7.872433 5.721159 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306540 0.000000 38 H 4.708948 2.457601 0.000000 39 H 6.300546 4.958342 4.303945 0.000000 40 H 4.761959 4.299080 4.957620 2.473511 0.000000 41 H 8.206861 8.807369 10.091275 7.329108 5.426647 42 H 11.086757 12.243485 13.919513 11.570066 9.483807 43 H 9.718843 11.164191 13.134074 11.538720 9.227526 44 H 6.028017 7.105964 9.058825 8.293839 6.098448 45 H 4.823551 5.523815 7.339848 6.663848 4.587451 46 H 5.805565 6.870561 8.446505 6.371698 4.036165 47 H 5.371642 6.958650 8.857613 7.540025 5.153692 48 H 6.700744 8.106604 9.918250 8.081839 5.696883 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471001 5.978339 4.523610 0.000000 45 H 4.562913 7.192734 6.079798 1.772981 0.000000 46 H 3.491009 6.396250 6.058946 4.762476 4.400701 47 H 4.892256 6.873381 5.985402 4.909551 4.820881 48 H 3.550005 5.132240 4.546220 4.414335 4.734361 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9898513081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2289 338. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000000242 0.000000033 2 9 0.000000161 0.000000541 0.000000338 3 9 0.000000224 0.000001007 0.000000271 4 8 0.000000043 0.000000102 -0.000000138 5 7 -0.000000202 -0.000000111 0.000000556 6 7 0.000000143 -0.000000079 0.000000835 7 7 0.000000016 0.000000059 0.000000913 8 7 0.000000071 -0.000000146 -0.000000399 9 7 -0.000000433 -0.000001269 -0.000000666 10 6 0.000000028 -0.000000170 0.000000404 11 6 0.000000320 0.000000372 0.000000774 12 6 0.000000365 -0.000000019 0.000000225 13 6 0.000000236 0.000000393 0.000000201 14 6 0.000000182 0.000000038 -0.000000124 15 6 -0.000000030 0.000000456 -0.000000300 16 6 -0.000000233 -0.000000020 -0.000000316 17 6 -0.000000205 -0.000000307 -0.000000514 18 6 -0.000000380 -0.000000514 0.000000110 19 6 -0.000000375 -0.000001112 -0.000000665 20 6 -0.000000208 -0.000000538 -0.000000422 21 6 -0.000000254 -0.000000830 -0.000000495 22 6 -0.000000155 -0.000001061 -0.000000568 23 6 -0.000000361 -0.000000941 -0.000000382 24 6 -0.000000334 -0.000000683 -0.000000477 25 6 -0.000000134 -0.000000556 -0.000000401 26 6 0.000000201 0.000000511 0.000000094 27 6 0.000000267 0.000000567 0.000000125 28 6 0.000000162 0.000000900 0.000000147 29 6 0.000000384 0.000000981 0.000000389 30 6 0.000000284 0.000000854 0.000000443 31 6 0.000000062 0.000000720 0.000000113 32 1 0.000000000 -0.000000219 0.000000777 33 1 0.000000161 0.000000402 0.000000769 34 1 -0.000000088 -0.000000021 0.000000124 35 1 0.000000119 0.000000405 -0.000000060 36 1 -0.000000134 -0.000000595 -0.000000431 37 1 -0.000000257 -0.000000866 -0.000000381 38 1 -0.000000347 -0.000001195 -0.000000519 39 1 -0.000000231 -0.000000671 -0.000000504 40 1 -0.000000132 -0.000000359 -0.000000458 41 1 0.000000097 0.000000565 0.000000144 42 1 0.000000357 0.000001183 0.000000450 43 1 0.000000288 0.000000988 0.000000460 44 1 0.000000100 0.000000166 0.000000378 45 1 -0.000000067 -0.000000058 0.000000361 46 1 0.000000082 0.000000390 -0.000000401 47 1 0.000000043 0.000000385 -0.000000503 48 1 0.000000122 0.000000600 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000066 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -4.55D-12 DEPred=-1.60D-11 R= 2.84D-01 Trust test= 2.84D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.82340305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11217 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26394 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00001 -0.00001 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 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0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.694023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974933 6.691587 2 9 0 -2.003627 10.810987 2.800687 3 9 0 2.378689 9.373292 -0.043537 4 8 0 1.081968 8.428586 4.470359 5 7 0 1.113423 11.198615 5.093703 6 7 0 2.112955 10.926787 5.956970 7 7 0 2.706326 12.604628 4.562064 8 7 0 -0.487938 7.381311 6.489932 9 7 0 3.762718 4.214041 11.975185 10 6 0 3.041599 11.794650 5.598154 11 6 0 1.484715 12.195790 4.270871 12 6 0 -0.111031 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179900 14 6 0 -1.351453 8.339802 4.376191 15 6 0 -1.360906 7.115040 3.454436 16 6 0 -1.473504 7.892413 5.806010 17 6 0 -2.183347 7.278049 8.048582 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979418 4.694993 11.263832 20 6 0 0.123863 6.440387 8.680172 21 6 0 -0.114474 6.364939 10.059890 22 6 0 0.815822 5.791418 10.910032 23 6 0 2.015229 5.285474 10.389868 24 6 0 2.268812 5.362934 9.014386 25 6 0 1.328921 5.935791 8.172657 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180770 9.295843 1.972499 28 6 0 1.292592 9.728449 0.660366 29 6 0 0.325419 10.512475 0.051787 30 6 0 -0.793236 10.871529 0.796050 31 6 0 -0.902961 10.438550 2.106961 32 1 0 3.993763 11.848189 6.108807 33 1 0 0.841420 12.589003 3.495939 34 1 0 0.910507 7.991735 5.326744 35 1 0 -2.211839 8.971959 4.139194 36 1 0 -2.733397 7.070415 8.955204 37 1 0 -1.028028 6.773307 10.479555 38 1 0 0.624575 5.739840 11.976436 39 1 0 3.197517 4.971895 8.612782 40 1 0 1.520092 5.989976 7.106787 41 1 0 1.956580 8.684924 2.416848 42 1 0 0.447559 10.832058 -0.976954 43 1 0 -1.582527 11.482807 0.372538 44 1 0 -0.939803 11.085917 4.832631 45 1 0 -0.256299 10.108685 6.144614 46 1 0 -0.477082 6.499360 3.636590 47 1 0 -2.252742 6.509392 3.634594 48 1 0 -1.361428 7.422664 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637521 4.240817 4.790534 0.000000 5 N 5.437628 3.888981 5.596779 2.839472 0.000000 6 N 5.918186 5.188620 6.204035 3.084470 1.348401 7 N 7.623481 5.338843 5.635640 4.481772 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368709 9 N 9.343694 12.686285 13.152303 9.015055 10.156664 10 C 7.200606 5.852155 6.175039 4.054930 2.080286 11 C 6.592675 4.030837 5.232572 3.793920 1.345090 12 C 4.083422 3.011655 5.823213 2.419772 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713129 3.807952 5.596435 2.953834 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713459 6.328850 9.522846 4.978925 5.913615 18 C 2.540977 6.344313 8.776017 4.075627 5.330349 19 C 8.184337 11.569828 12.251691 7.980683 9.156938 20 C 3.980199 7.628676 9.475721 4.753255 6.040093 21 C 4.696307 8.719648 10.832603 6.077250 7.038123 22 C 6.070202 9.945192 11.629834 6.963826 7.947077 23 C 6.760149 10.211668 11.211525 6.766884 7.989233 24 C 6.292575 9.302960 9.906615 5.608476 7.124735 25 C 4.977726 7.983199 8.967958 4.470126 6.101124 26 C 5.258973 2.373200 3.623438 2.355923 3.014537 27 C 6.418000 3.622422 2.346361 2.645978 3.656089 28 C 7.587224 4.076508 1.342097 4.031136 4.674181 29 C 7.832240 3.615248 2.350053 4.943556 5.149044 30 C 6.917967 2.342494 3.607040 4.794258 4.712977 31 C 5.597733 1.353304 4.065543 3.683144 3.682951 32 H 7.984185 6.927346 6.825314 4.780873 3.122297 33 H 6.780877 3.426224 5.023135 4.279769 2.135419 34 H 4.107566 4.777167 5.736216 0.976541 3.221733 35 H 2.841474 2.284070 6.223284 3.354711 4.114177 36 H 2.448494 7.238958 10.602547 6.042803 6.837488 37 H 4.420317 8.730387 11.362267 6.580461 7.292226 38 H 6.767612 10.808254 12.679063 7.986223 8.798251 39 H 7.118222 9.743066 9.745492 5.795164 7.449792 40 H 4.921007 7.362149 7.956830 3.617945 5.598911 41 H 6.556374 4.511176 2.589502 2.246678 3.767639 42 H 8.866001 4.503258 2.593942 5.987686 6.118057 43 H 7.358195 2.554325 4.507150 5.763674 5.444108 44 H 4.150886 2.310000 6.141864 3.358601 2.072824 45 H 3.490240 3.837738 6.765884 2.723384 2.041691 46 H 4.206340 4.649645 5.473413 2.616815 5.170675 47 H 3.463870 4.388756 6.571204 3.937270 5.953896 48 H 4.608623 3.471171 4.877812 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418959 0.000000 9 N 9.165238 11.245990 7.628085 0.000000 10 C 1.320725 1.357187 5.721054 9.932379 0.000000 11 C 2.201814 1.320710 5.656394 11.324931 2.084822 12 C 2.429452 3.599285 3.369590 10.038916 3.468086 13 C 3.296248 4.405666 2.967811 10.007293 4.286083 14 C 4.603637 5.889725 2.476341 10.045962 5.720845 15 C 5.732347 6.921329 3.169733 10.357146 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012183 8.027276 2.305312 7.756420 7.328324 18 C 5.224957 7.352869 1.377459 6.859067 6.529219 19 C 8.230966 10.370661 6.482976 1.162281 9.083441 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527316 8.781613 3.730562 4.829838 7.703872 22 C 7.251717 9.502133 4.874919 3.508114 8.319190 23 C 7.175274 9.381415 5.086048 2.591316 8.147596 24 C 6.350477 8.512152 4.248104 3.509706 7.323579 25 C 5.516704 7.707595 2.867415 4.831874 6.624769 26 C 4.029908 4.367321 4.424534 11.343384 4.657593 27 C 4.405106 4.470036 5.182395 11.512814 4.780386 28 C 5.492088 5.049188 6.531706 12.827134 5.631161 29 C 6.183699 5.512570 7.205238 13.915916 6.307440 30 C 5.923183 5.425258 6.685440 13.785932 6.214364 31 C 4.914946 4.873025 5.359981 12.565625 5.439392 32 H 2.099874 2.149909 6.339077 9.630576 1.081780 33 H 3.230547 2.148194 6.152336 12.270761 3.145010 34 H 3.233822 5.008841 1.918664 8.161363 4.367766 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880999 8.917274 3.349076 7.712242 8.181611 37 H 6.897170 9.108590 4.071665 5.633649 8.099619 38 H 8.084162 10.316585 5.833854 3.489413 9.120593 39 H 6.609868 8.654952 4.888185 3.492785 7.460715 40 H 5.103496 7.185847 2.519625 5.646646 6.187503 41 H 4.193193 4.530800 4.925960 10.705733 4.579123 42 H 7.131748 6.238971 8.278720 14.917987 7.133560 43 H 6.719496 6.099579 7.445999 14.697892 6.984759 44 H 3.257114 3.959034 4.083495 10.970527 4.115810 45 H 2.513537 4.184656 2.758889 9.213842 3.743959 46 H 5.629793 6.947293 2.986556 9.629681 6.653491 47 H 6.630695 7.912298 3.468102 10.536596 7.734311 48 H 6.079514 6.931704 4.176626 11.319179 6.977933 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965420 2.519399 1.503142 2.479292 17 C 7.204856 4.782266 4.812767 3.912265 4.670028 18 C 6.663249 4.379512 4.266001 3.667915 4.343604 19 C 10.363281 8.961943 8.923797 8.915193 9.256441 20 C 7.376891 5.359676 5.278812 4.930374 5.474305 21 C 8.370721 6.405224 6.525334 6.142853 6.763747 22 C 9.248884 7.484377 7.591478 7.340465 7.878835 23 C 9.245325 7.672710 7.624172 7.538420 7.927535 24 C 8.354859 6.826156 6.591797 6.594006 6.867152 25 C 7.378062 5.627192 5.336124 5.232287 5.557644 26 C 3.298287 2.514118 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377264 4.721315 3.806760 4.767250 4.655941 29 C 4.688091 5.080355 4.350369 5.121805 5.095516 30 C 4.360861 4.392171 3.848247 4.420255 4.636860 31 C 3.670340 3.108360 2.562048 3.123347 3.615401 32 H 3.129561 4.454550 5.212136 6.624354 7.623704 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372490 2.655411 1.921994 2.478137 3.071392 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124340 5.740312 5.872067 4.948583 5.669583 37 H 8.617712 6.560492 6.818308 6.309482 7.041298 38 H 10.089345 8.347527 8.554451 8.272135 8.857641 39 H 8.600613 7.281835 6.932482 7.069981 7.209772 40 H 6.823181 5.136249 4.616781 4.606909 4.785978 41 H 3.998280 3.821011 2.723475 3.860209 3.814031 42 H 5.520429 6.128241 5.434208 6.172840 6.060032 43 H 5.011320 5.073069 4.697481 5.095205 5.350196 44 H 2.725010 1.091360 2.188057 2.814060 4.224288 45 H 3.301220 1.091477 2.176544 2.730499 4.173623 46 H 6.058075 4.217810 2.780720 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719707 3.026444 2.501540 3.716230 1.402183 22 C 5.975470 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762057 2.485032 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522918 7.366381 28 C 6.123722 8.524808 7.901938 11.858101 8.746118 29 C 6.573579 8.983549 8.547985 12.907237 9.543143 30 C 5.868355 8.212473 7.959488 12.726231 9.090406 31 C 4.526732 6.850622 6.606918 11.485191 7.761881 32 H 6.755061 7.924998 7.037812 8.875325 7.129683 33 H 5.723046 7.621155 7.213005 11.279476 8.074444 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603685 2.938794 37 H 4.826269 2.738459 2.728260 4.581932 2.162282 38 H 6.863649 5.067402 4.646853 2.672974 3.406881 39 H 6.182704 5.881357 4.632011 2.674380 3.407104 40 H 3.777950 4.032564 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758835 6.901161 42 H 7.638102 10.050520 9.624705 13.925183 10.613748 43 H 6.513481 8.772835 8.661211 13.620060 9.866841 44 H 3.380942 5.136983 5.004848 9.877476 6.125023 45 H 2.551098 3.918049 3.530345 8.123073 4.475488 46 H 2.764025 4.794097 4.184391 8.566093 5.079600 47 H 2.689797 4.480953 4.392635 9.427237 5.577712 48 H 3.434259 5.704086 5.399931 10.234574 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788753 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033067 9.074300 9.028005 7.919011 6.708074 27 C 8.699066 9.606960 9.361168 8.138783 7.053641 28 C 10.081870 10.990141 10.720329 9.476307 8.415468 29 C 10.842403 11.850332 11.706961 10.517735 9.375585 30 C 10.324185 11.431939 11.451324 10.356728 9.125754 31 C 8.970235 10.101689 10.182170 9.139724 7.877107 32 H 7.909153 8.356766 8.081541 7.312755 6.805682 33 H 9.096052 10.058657 10.111657 9.203628 8.147059 34 H 5.108789 6.001955 5.846322 4.728032 3.535703 35 H 6.800745 8.070119 8.398166 7.541140 6.166370 36 H 2.928615 4.249017 5.271976 5.285934 4.289776 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251526 9.044771 8.667684 7.393282 6.409448 42 H 11.919856 12.916815 12.744679 11.534954 10.414683 43 H 11.054074 12.214040 12.316561 11.267972 10.004388 44 H 7.091759 8.249166 8.559219 7.780413 6.544210 45 H 5.418961 6.519006 6.815085 6.093762 4.902951 46 H 6.434931 7.421303 7.300130 6.144273 4.914790 47 H 6.773292 7.928655 8.083766 7.120462 5.809590 48 H 7.826724 8.928721 8.928243 7.816236 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629541 5.615731 6.440119 7.206134 7.217659 33 H 3.136282 3.644301 4.052999 4.054678 3.593218 34 H 3.193806 3.608975 4.993722 5.875512 5.632330 35 H 2.760740 4.038473 4.995554 5.051512 4.098465 36 H 7.294991 8.308513 9.595732 10.023720 9.207848 37 H 8.336895 9.143958 10.513545 11.160267 10.517643 38 H 10.053588 10.631711 12.017018 12.847756 12.383274 39 H 8.141676 8.176622 9.460151 10.594226 10.575116 40 H 5.886789 6.115947 7.455487 8.464826 8.307012 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985166 4.922815 4.978563 4.044926 45 H 3.459633 4.486917 5.711447 6.133840 5.429306 46 H 3.321228 3.652121 4.734625 5.440581 5.223455 47 H 4.004871 4.723968 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234870 3.848253 31 32 33 34 35 31 C 0.000000 32 H 6.479179 0.000000 33 H 3.097833 4.160907 0.000000 34 H 4.431995 4.999033 4.948888 0.000000 35 H 2.827371 7.117694 4.776942 3.481402 0.000000 36 H 7.848138 8.728332 8.546209 5.224231 5.204021 37 H 9.140568 8.371156 9.278364 5.638612 6.814371 38 H 11.037110 9.115505 10.903068 7.026464 8.939475 39 H 9.435250 7.361203 9.473837 5.014767 8.079272 40 H 7.117532 6.436899 7.552878 2.747214 5.623713 41 H 3.368710 5.271330 4.201172 3.168954 4.519356 42 H 3.389584 7.988498 4.821697 6.929529 6.058659 43 H 2.135534 8.008327 4.105463 6.553393 4.570349 44 H 2.801735 5.152646 2.686777 3.638923 2.562762 45 H 4.102393 4.592405 3.791100 2.551828 3.022911 46 H 4.247159 7.396640 6.232333 2.647490 3.061983 47 H 4.426495 8.581567 6.823103 3.881604 2.514067 48 H 3.065145 7.872423 5.721175 3.743929 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306557 0.000000 38 H 4.708955 2.457602 0.000000 39 H 6.300538 4.958342 4.303945 0.000000 40 H 4.761950 4.299080 4.957621 2.473512 0.000000 41 H 8.206864 8.807349 10.091258 7.329127 5.426674 42 H 11.086758 12.243464 13.919496 11.570083 9.483827 43 H 9.718840 11.164168 13.134057 11.538735 9.227543 44 H 6.028004 7.105923 9.058796 8.293866 6.098482 45 H 4.823537 5.523769 7.339816 6.663881 4.587495 46 H 5.805576 6.870571 8.446512 6.371680 4.036142 47 H 5.371654 6.958668 8.857624 7.539998 5.153658 48 H 6.700752 8.106609 9.918253 8.081827 5.696869 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978336 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396251 6.058943 4.762471 4.400699 47 H 4.892262 6.873387 5.985403 4.909550 4.820881 48 H 3.550014 5.132246 4.546219 4.414332 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899753588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000021 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2282 255. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000000080 -0.000000477 2 9 0.000000152 0.000000564 0.000000310 3 9 0.000000306 0.000000932 0.000000237 4 8 0.000000034 0.000000205 0.000000191 5 7 0.000000294 0.000000162 0.000000545 6 7 -0.000000023 -0.000000210 0.000000227 7 7 0.000000278 0.000000089 0.000000893 8 7 -0.000000141 -0.000000203 -0.000000149 9 7 -0.000000358 -0.000001303 -0.000000613 10 6 0.000000112 0.000000063 0.000000958 11 6 0.000000021 0.000000076 0.000000660 12 6 -0.000000206 0.000000151 0.000000435 13 6 -0.000000089 0.000000064 0.000000010 14 6 -0.000000086 0.000000448 -0.000000104 15 6 0.000000123 0.000000379 -0.000000366 16 6 0.000000143 -0.000000004 -0.000000114 17 6 -0.000000148 -0.000000499 -0.000000199 18 6 0.000000004 -0.000000279 -0.000000704 19 6 -0.000000358 -0.000001148 -0.000000539 20 6 -0.000000178 -0.000000647 -0.000000318 21 6 -0.000000276 -0.000000841 -0.000000325 22 6 -0.000000466 -0.000000972 -0.000000402 23 6 -0.000000225 -0.000000971 -0.000000637 24 6 -0.000000113 -0.000000742 -0.000000496 25 6 -0.000000207 -0.000000504 -0.000000493 26 6 0.000000091 0.000000520 0.000000307 27 6 0.000000098 0.000000679 0.000000216 28 6 0.000000318 0.000000840 0.000000366 29 6 0.000000200 0.000001010 0.000000361 30 6 0.000000262 0.000000917 0.000000314 31 6 0.000000364 0.000000579 0.000000444 32 1 0.000000077 -0.000000211 0.000000774 33 1 0.000000184 0.000000312 0.000000762 34 1 0.000000077 0.000000064 -0.000000295 35 1 0.000000024 0.000000210 -0.000000002 36 1 -0.000000222 -0.000000540 -0.000000404 37 1 -0.000000260 -0.000000913 -0.000000396 38 1 -0.000000364 -0.000001214 -0.000000484 39 1 -0.000000234 -0.000000643 -0.000000549 40 1 -0.000000147 -0.000000314 -0.000000387 41 1 0.000000190 0.000000478 0.000000071 42 1 0.000000333 0.000001189 0.000000418 43 1 0.000000312 0.000000982 0.000000463 44 1 0.000000067 0.000000140 0.000000437 45 1 0.000000065 -0.000000161 0.000000199 46 1 -0.000000005 0.000000319 -0.000000417 47 1 0.000000030 0.000000417 -0.000000474 48 1 0.000000100 0.000000608 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000057 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -3.46D-11 DEPred=-1.69D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.12021488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 -0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 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 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.204806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963642 7.974929 6.691585 2 9 0 -2.003625 10.810995 2.800689 3 9 0 2.378681 9.373280 -0.043541 4 8 0 1.081966 8.428588 4.470357 5 7 0 1.113429 11.198612 5.093700 6 7 0 2.112956 10.926788 5.956974 7 7 0 2.706338 12.604619 4.562062 8 7 0 -0.487937 7.381316 6.489933 9 7 0 3.762720 4.214048 11.975189 10 6 0 3.041603 11.794647 5.598160 11 6 0 1.484728 12.195781 4.270864 12 6 0 -0.111028 10.433432 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351455 8.339806 4.376193 15 6 0 -1.360912 7.115043 3.454437 16 6 0 -1.473503 7.892416 5.806011 17 6 0 -2.183348 7.278044 8.048580 18 6 0 -0.863626 7.033493 7.768710 19 6 0 2.979420 4.694998 11.263835 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114484 6.364919 10.059888 22 6 0 0.815812 5.791399 10.910031 23 6 0 2.015231 5.285477 10.389869 24 6 0 2.268824 5.362958 9.014391 25 6 0 1.328932 5.935814 8.172662 26 6 0 0.064169 9.648492 2.730733 27 6 0 1.180765 9.295839 1.972497 28 6 0 1.292586 9.728443 0.660363 29 6 0 0.325415 10.512473 0.051785 30 6 0 -0.793237 10.871532 0.796050 31 6 0 -0.902961 10.438555 2.106961 32 1 0 3.993764 11.848187 6.108818 33 1 0 0.841439 12.588989 3.495925 34 1 0 0.910507 7.991736 5.326741 35 1 0 -2.211842 8.971963 4.139198 36 1 0 -2.733400 7.070408 8.955201 37 1 0 -1.028048 6.773268 10.479550 38 1 0 0.624557 5.739804 11.976432 39 1 0 3.197537 4.971937 8.612789 40 1 0 1.520112 5.990015 7.106794 41 1 0 1.956573 8.684916 2.416844 42 1 0 0.447554 10.832053 -0.976957 43 1 0 -1.582526 11.482812 0.372539 44 1 0 -0.939800 11.085922 4.832632 45 1 0 -0.256294 10.108687 6.144613 46 1 0 -0.477091 6.499360 3.636591 47 1 0 -2.252751 6.509399 3.634596 48 1 0 -1.361434 7.422667 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240817 4.790531 0.000000 5 N 5.437636 3.888980 5.596780 2.839469 0.000000 6 N 5.918190 5.188620 6.204046 3.084473 1.348401 7 N 7.623489 5.338845 5.635645 4.481767 2.190172 8 N 2.553851 5.260279 7.407544 2.764066 4.368706 9 N 9.343695 12.686287 13.152305 9.015059 10.156662 10 C 7.200611 5.852157 6.175053 4.054932 2.080287 11 C 6.592684 4.030838 5.232567 3.793911 1.345090 12 C 4.083429 3.011654 5.823214 2.419771 1.444008 13 C 4.031020 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842297 15 C 3.713122 3.807956 5.596431 2.953836 5.048275 16 C 1.735386 4.222688 7.158879 2.932895 4.257997 17 C 1.713459 6.328855 9.522843 4.978926 5.913621 18 C 2.540977 6.344316 8.776014 4.075628 5.330351 19 C 8.184338 11.569831 12.251692 7.980687 9.156936 20 C 3.980199 7.628679 9.475719 4.753257 6.040094 21 C 4.696307 8.719657 10.832608 6.077260 7.038138 22 C 6.070202 9.945199 11.629839 6.963835 7.947090 23 C 6.760150 10.211670 11.211525 6.766887 7.989232 24 C 6.292577 9.302958 9.906608 5.608473 7.124719 25 C 4.977727 7.983196 8.967951 4.470120 6.101106 26 C 5.258973 2.373200 3.623438 2.355922 3.014537 27 C 6.417998 3.622422 2.346361 2.645976 3.656089 28 C 7.587222 4.076508 1.342097 4.031134 4.674181 29 C 7.832239 3.615248 2.350053 4.943554 5.149045 30 C 6.917969 2.342494 3.607040 4.794256 4.712977 31 C 5.597735 1.353304 4.065544 3.683143 3.682950 32 H 7.984187 6.927348 6.825334 4.780877 3.122297 33 H 6.780888 3.426223 5.023119 4.279756 2.135418 34 H 4.107568 4.777167 5.736212 0.976541 3.221730 35 H 2.841471 2.284076 6.223284 3.354712 4.114179 36 H 2.448494 7.238962 10.602544 6.042805 6.837496 37 H 4.420316 8.730401 11.362276 6.580475 7.292255 38 H 6.767612 10.808265 12.679072 7.986235 8.798272 39 H 7.118224 9.743059 9.745481 5.795155 7.449764 40 H 4.921009 7.362140 7.956816 3.617929 5.598877 41 H 6.556371 4.511176 2.589502 2.246676 3.767640 42 H 8.866000 4.503258 2.593942 5.987684 6.118058 43 H 7.358198 2.554325 4.507151 5.763672 5.444108 44 H 4.150894 2.310000 6.141867 3.358601 2.072825 45 H 3.490248 3.837737 6.765883 2.723382 2.041690 46 H 4.206332 4.649649 5.473411 2.616820 5.170676 47 H 3.463860 4.388757 6.571199 3.937272 5.953895 48 H 4.608617 3.471174 4.877807 3.353231 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429341 6.418955 0.000000 9 N 9.165234 11.245981 7.628086 0.000000 10 C 1.320725 1.357187 5.721049 9.932371 0.000000 11 C 2.201813 1.320710 5.656391 11.324926 2.084822 12 C 2.429451 3.599286 3.369589 10.038917 3.468087 13 C 3.296251 4.405666 2.967810 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732351 6.921329 3.169735 10.357152 6.773210 16 C 4.700307 6.420541 1.303961 8.888598 5.971331 17 C 6.012185 8.027281 2.305312 7.756420 7.328327 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230962 10.370653 6.482978 1.162281 9.083433 20 C 5.612494 7.850208 2.461056 5.390269 6.832284 21 C 6.527331 8.781628 3.730564 4.829838 7.703886 22 C 7.251728 9.502145 4.874921 3.508114 8.319201 23 C 7.175270 9.381408 5.086049 2.591316 8.147589 24 C 6.350456 8.512127 4.248104 3.509707 7.323554 25 C 5.516683 7.707571 2.867414 4.831875 6.624744 26 C 4.029913 4.367323 4.424533 11.343387 4.657599 27 C 4.405114 4.470039 5.182392 11.512816 4.780397 28 C 5.492097 5.049192 6.531704 12.827135 5.631172 29 C 6.183706 5.512574 7.205237 13.915919 6.307450 30 C 5.923187 5.425261 6.685441 13.785934 6.214370 31 C 4.914949 4.873027 5.359981 12.565627 5.439397 32 H 2.099875 2.149909 6.339072 9.630564 1.081780 33 H 3.230546 2.148194 6.152332 12.270756 3.145011 34 H 3.233823 5.008836 1.918665 8.161366 4.367765 35 H 5.082276 6.128907 3.320838 10.942390 6.139609 36 H 6.881002 8.917281 3.349076 7.712243 8.181614 37 H 6.897197 9.108621 4.071669 5.633649 8.099647 38 H 8.084183 10.316608 5.833856 3.489412 9.120614 39 H 6.609835 8.654912 4.888184 3.492787 7.460675 40 H 5.103458 7.185804 2.519622 5.646647 6.187461 41 H 4.193204 4.530803 4.925957 10.705736 4.579136 42 H 7.131756 6.238976 8.278719 14.917989 7.133571 43 H 6.719499 6.099583 7.446000 14.697894 6.984764 44 H 3.257113 3.959037 4.083495 10.970527 4.115810 45 H 2.513532 4.184655 2.758887 9.213840 3.743955 46 H 5.629799 6.947295 2.986557 9.629686 6.653497 47 H 6.630698 7.912298 3.468105 10.536604 7.734314 48 H 6.079517 6.931704 4.176628 11.319184 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880316 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965421 2.519398 1.503142 2.479291 17 C 7.204864 4.782272 4.812769 3.912264 4.670023 18 C 6.663251 4.379515 4.266002 3.667915 4.343603 19 C 10.363276 8.961944 8.923800 8.915196 9.256446 20 C 7.376891 5.359678 5.278814 4.930376 5.474307 21 C 8.370737 6.405238 6.525342 6.142855 6.763745 22 C 9.248897 7.484388 7.591486 7.340468 7.878835 23 C 9.245321 7.672711 7.624174 7.538422 7.927539 24 C 8.354839 6.826146 6.591793 6.594007 6.867159 25 C 7.378041 5.627181 5.336119 5.232288 5.557651 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712755 3.581058 2.532266 3.619929 3.662258 28 C 4.377259 4.721315 3.806759 4.767248 4.655938 29 C 4.688088 5.080355 4.350369 5.121804 5.095514 30 C 4.360859 4.392170 3.848246 4.420256 4.636861 31 C 3.670338 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577788 4.862018 5.900522 34 H 4.372483 2.655411 1.921994 2.478138 3.071393 35 H 4.906626 2.738082 2.167709 1.093643 2.154328 36 H 8.124350 5.740318 5.872068 4.948581 5.669578 37 H 8.617742 6.560516 6.818321 6.309486 7.041294 38 H 10.089367 8.347544 8.554462 8.272139 8.857639 39 H 8.600579 7.281817 6.932473 7.069981 7.209782 40 H 6.823144 5.136226 4.616768 4.606908 4.785990 41 H 3.998275 3.821013 2.723475 3.860207 3.814027 42 H 5.520427 6.128241 5.434207 6.172839 6.060030 43 H 5.011319 5.073069 4.697480 5.095206 5.350197 44 H 2.725015 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730499 4.173623 46 H 6.058074 4.217812 2.780723 2.167664 1.092422 47 H 6.834363 4.708494 3.511318 2.170873 1.092995 48 H 5.861862 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607886 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719709 3.026443 2.501540 3.716230 1.402184 22 C 5.975471 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203847 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157279 3.762059 2.485033 3.717402 1.401554 26 C 3.860774 6.240981 5.751541 10.288324 6.759536 27 C 4.869349 7.232395 6.549337 10.522920 7.366380 28 C 6.123720 8.524806 7.901936 11.858102 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543143 30 C 5.868356 8.212475 7.959489 12.726233 9.090407 31 C 4.526733 6.850624 6.606919 11.485192 7.761883 32 H 6.755060 7.924999 7.037809 8.875314 7.129677 33 H 5.723046 7.621165 7.213007 11.279471 8.074444 34 H 2.433736 4.182069 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603686 2.938795 37 H 4.826271 2.738455 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182703 5.881359 4.632011 2.674381 3.407105 40 H 3.777949 4.032566 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758837 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772837 8.661212 13.620062 9.866844 44 H 3.380944 5.136990 5.004850 9.877477 6.125025 45 H 2.551099 3.918056 3.530348 8.123072 4.475489 46 H 2.764024 4.794091 4.184389 8.566097 5.079600 47 H 2.689796 4.480947 4.392634 9.427244 5.577715 48 H 3.434259 5.704082 5.399930 10.234578 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033074 9.074306 9.028007 7.919006 6.708069 27 C 8.699072 9.606966 9.361169 8.138777 7.053635 28 C 10.081876 10.990146 10.720329 9.476301 8.415462 29 C 10.842410 11.850339 11.706962 10.517730 9.375580 30 C 10.324193 11.431946 11.451326 10.356724 9.125750 31 C 8.970242 10.101696 10.182171 9.139720 7.877102 32 H 7.909165 8.356776 8.081532 7.312727 6.805655 33 H 9.096068 10.058670 10.111654 9.203609 8.147040 34 H 5.108798 6.001964 5.846325 4.728029 3.535698 35 H 6.800747 8.070121 8.398167 7.541140 6.166369 36 H 2.928612 4.249015 5.271977 5.285937 4.289780 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251532 9.044777 8.667684 7.393276 6.409441 42 H 11.919863 12.916822 12.744680 11.534950 10.414678 43 H 11.054082 12.214047 12.316563 11.267969 10.004384 44 H 7.091771 8.249176 8.559220 7.780404 6.544200 45 H 5.418975 6.519017 6.815084 6.093750 4.902937 46 H 6.434928 7.421302 7.300133 6.144281 4.914798 47 H 6.773288 7.928654 8.083772 7.120475 5.809603 48 H 7.826723 8.928721 8.928246 7.816242 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615745 6.440135 7.206148 7.217668 33 H 3.136271 3.644285 4.052983 4.054665 3.593209 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051514 4.098468 36 H 7.294991 8.308512 9.595730 10.023720 9.207850 37 H 8.336907 9.143969 10.513555 11.160278 10.517655 38 H 10.053598 10.631720 12.017027 12.847765 12.383284 39 H 8.141667 8.176611 9.460141 10.594216 10.575108 40 H 5.886776 6.115933 7.455474 8.464814 8.307002 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044927 45 H 3.459632 4.486916 5.711446 6.133840 5.429306 46 H 3.321231 3.652121 4.734625 5.440582 5.223458 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234868 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479185 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999033 4.948879 0.000000 35 H 2.827375 7.117697 4.776946 3.481403 0.000000 36 H 7.848140 8.728333 8.546222 5.224234 5.204019 37 H 9.140581 8.371183 9.278396 5.638626 6.814374 38 H 11.037121 9.115525 10.903091 7.026475 8.939477 39 H 9.435242 7.361159 9.473805 5.014758 8.079270 40 H 7.117522 6.436854 7.552843 2.747197 5.623711 41 H 3.368710 5.271347 4.201158 3.168951 4.519356 42 H 3.389585 7.988513 4.821685 6.929527 6.058660 43 H 2.135534 8.008334 4.105457 6.553392 4.570353 44 H 2.801736 5.152645 2.686785 3.638924 2.562765 45 H 4.102392 4.592400 3.791104 2.551827 3.022912 46 H 4.247163 7.396648 6.232327 2.647493 3.061983 47 H 4.426495 8.581572 6.823097 3.881607 2.514064 48 H 3.065147 7.872429 5.721166 3.743929 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306547 0.000000 38 H 4.708952 2.457602 0.000000 39 H 6.300543 4.958342 4.303945 0.000000 40 H 4.761955 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807360 10.091267 7.329116 5.426658 42 H 11.086758 12.243476 13.919505 11.570073 9.483815 43 H 9.718843 11.164181 13.134067 11.538727 9.227534 44 H 6.028011 7.105945 9.058812 8.293850 6.098462 45 H 4.823545 5.523794 7.339833 6.663861 4.587469 46 H 5.805569 6.870565 8.446509 6.371692 4.036156 47 H 5.371647 6.958658 8.857619 7.540016 5.153679 48 H 6.700747 8.106606 9.918252 8.081835 5.696878 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978338 4.523611 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491011 6.396251 6.058946 4.762475 4.400701 47 H 4.892259 6.873384 5.985403 4.909551 4.820881 48 H 3.550009 5.132243 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899104555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000010 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 -0.000000173 -0.000000122 2 9 0.000000182 0.000000533 0.000000347 3 9 0.000000251 0.000000990 0.000000255 4 8 0.000000045 0.000000131 -0.000000049 5 7 -0.000000004 -0.000000032 0.000000567 6 7 0.000000028 -0.000000097 0.000000659 7 7 0.000000099 0.000000124 0.000000877 8 7 -0.000000037 -0.000000152 -0.000000323 9 7 -0.000000390 -0.000001299 -0.000000632 10 6 0.000000051 -0.000000162 0.000000559 11 6 0.000000179 0.000000249 0.000000762 12 6 0.000000226 0.000000040 0.000000275 13 6 0.000000159 0.000000316 0.000000124 14 6 0.000000135 0.000000125 -0.000000106 15 6 0.000000008 0.000000439 -0.000000317 16 6 -0.000000143 -0.000000035 -0.000000240 17 6 -0.000000183 -0.000000369 -0.000000411 18 6 -0.000000213 -0.000000454 -0.000000134 19 6 -0.000000521 -0.000001016 -0.000000764 20 6 -0.000000191 -0.000000566 -0.000000423 21 6 -0.000000243 -0.000000838 -0.000000426 22 6 -0.000000127 -0.000001077 -0.000000561 23 6 -0.000000274 -0.000000984 -0.000000414 24 6 -0.000000320 -0.000000704 -0.000000374 25 6 -0.000000142 -0.000000555 -0.000000407 26 6 0.000000154 0.000000521 0.000000128 27 6 0.000000221 0.000000601 0.000000150 28 6 0.000000196 0.000000877 0.000000210 29 6 0.000000352 0.000000992 0.000000366 30 6 0.000000267 0.000000874 0.000000422 31 6 0.000000135 0.000000664 0.000000209 32 1 0.000000035 -0.000000211 0.000000778 33 1 0.000000184 0.000000382 0.000000779 34 1 -0.000000061 -0.000000015 0.000000055 35 1 0.000000103 0.000000368 -0.000000055 36 1 -0.000000177 -0.000000588 -0.000000401 37 1 -0.000000272 -0.000000865 -0.000000381 38 1 -0.000000358 -0.000001187 -0.000000529 39 1 -0.000000257 -0.000000660 -0.000000524 40 1 -0.000000141 -0.000000356 -0.000000439 41 1 0.000000109 0.000000555 0.000000116 42 1 0.000000352 0.000001186 0.000000438 43 1 0.000000292 0.000000987 0.000000457 44 1 0.000000094 0.000000158 0.000000399 45 1 -0.000000027 -0.000000088 0.000000302 46 1 0.000000055 0.000000377 -0.000000408 47 1 0.000000042 0.000000392 -0.000000499 48 1 0.000000117 0.000000601 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000048 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= 3.37D-11 DEPred=-7.20D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.07781722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 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2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.129790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974934 6.691586 2 9 0 -2.003628 10.810985 2.800686 3 9 0 2.378693 9.373297 -0.043535 4 8 0 1.081968 8.428586 4.470359 5 7 0 1.113421 11.198615 5.093703 6 7 0 2.112955 10.926786 5.956968 7 7 0 2.706320 12.604633 4.562067 8 7 0 -0.487938 7.381309 6.489931 9 7 0 3.762717 4.214040 11.975185 10 6 0 3.041597 11.794651 5.598154 11 6 0 1.484710 12.195794 4.270875 12 6 0 -0.111032 10.433428 5.112742 13 6 0 -0.055894 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360904 7.115038 3.454435 16 6 0 -1.473503 7.892411 5.806009 17 6 0 -2.183346 7.278050 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979417 4.694992 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114469 6.364950 10.059891 22 6 0 0.815827 5.791429 10.910034 23 6 0 2.015229 5.285473 10.389868 24 6 0 2.268807 5.362922 9.014385 25 6 0 1.328916 5.935780 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180772 9.295845 1.972500 28 6 0 1.292594 9.728452 0.660367 29 6 0 0.325421 10.512478 0.051788 30 6 0 -0.793236 10.871530 0.796051 31 6 0 -0.902960 10.438550 2.106960 32 1 0 3.993761 11.848190 6.108805 33 1 0 0.841413 12.589008 3.495945 34 1 0 0.910508 7.991734 5.326743 35 1 0 -2.211839 8.971956 4.139193 36 1 0 -2.733396 7.070417 8.955204 37 1 0 -1.028019 6.773327 10.479556 38 1 0 0.624585 5.739859 11.976439 39 1 0 3.197507 4.971874 8.612779 40 1 0 1.520083 5.989956 7.106784 41 1 0 1.956582 8.684927 2.416849 42 1 0 0.447561 10.832062 -0.976953 43 1 0 -1.582526 11.482806 0.372538 44 1 0 -0.939805 11.085915 4.832631 45 1 0 -0.256300 10.108683 6.144614 46 1 0 -0.477080 6.499359 3.636589 47 1 0 -2.252740 6.509390 3.634592 48 1 0 -1.361426 7.422662 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437626 3.888981 5.596777 2.839473 0.000000 6 N 5.918184 5.188620 6.204029 3.084468 1.348401 7 N 7.623478 5.338843 5.635640 4.481774 2.190172 8 N 2.553851 5.260277 7.407547 2.764066 4.368709 9 N 9.343694 12.686285 13.152303 9.015056 10.156665 10 C 7.200604 5.852154 6.175034 4.054930 2.080286 11 C 6.592671 4.030837 5.232573 3.793923 1.345090 12 C 4.083419 3.011656 5.823212 2.419772 1.444008 13 C 4.031018 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713130 3.807952 5.596437 2.953833 5.048275 16 C 1.735386 4.222685 7.158883 2.932896 4.257997 17 C 1.713459 6.328849 9.522847 4.978924 5.913612 18 C 2.540977 6.344312 8.776017 4.075627 5.330348 19 C 8.184336 11.569828 12.251691 7.980683 9.156939 20 C 3.980199 7.628676 9.475721 4.753255 6.040093 21 C 4.696307 8.719645 10.832600 6.077247 7.038114 22 C 6.070203 9.945189 11.629832 6.963823 7.947070 23 C 6.760149 10.211668 11.211525 6.766884 7.989234 24 C 6.292574 9.302963 9.906619 5.608480 7.124744 25 C 4.977725 7.983203 8.967962 4.470131 6.101132 26 C 5.258972 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656088 28 C 7.587224 4.076508 1.342097 4.031136 4.674179 29 C 7.832240 3.615248 2.350053 4.943556 5.149043 30 C 6.917967 2.342494 3.607040 4.794257 4.712976 31 C 5.597732 1.353304 4.065543 3.683144 3.682951 32 H 7.984183 6.927345 6.825308 4.780872 3.122297 33 H 6.780872 3.426224 5.023141 4.279773 2.135419 34 H 4.107566 4.777167 5.736216 0.976541 3.221734 35 H 2.841473 2.284070 6.223285 3.354711 4.114177 36 H 2.448495 7.238957 10.602547 6.042802 6.837485 37 H 4.420317 8.730380 11.362261 6.580454 7.292211 38 H 6.767612 10.808249 12.679059 7.986219 8.798240 39 H 7.118222 9.743071 9.745499 5.795171 7.449806 40 H 4.921006 7.362156 7.956838 3.617955 5.598928 41 H 6.556374 4.511176 2.589502 2.246678 3.767638 42 H 8.866001 4.503258 2.593942 5.987685 6.118055 43 H 7.358194 2.554325 4.507151 5.763674 5.444107 44 H 4.150882 2.310001 6.141863 3.358601 2.072824 45 H 3.490236 3.837738 6.765883 2.723384 2.041691 46 H 4.206341 4.649645 5.473415 2.616815 5.170675 47 H 3.463872 4.388755 6.571206 3.937270 5.953896 48 H 4.608624 3.471171 4.877814 3.353230 5.254247 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429345 6.418961 0.000000 9 N 9.165239 11.245992 7.628085 0.000000 10 C 1.320725 1.357187 5.721055 9.932382 0.000000 11 C 2.201814 1.320710 5.656395 11.324933 2.084822 12 C 2.429452 3.599285 3.369590 10.038916 3.468086 13 C 3.296246 4.405667 2.967811 10.007293 4.286083 14 C 4.603637 5.889725 2.476340 10.045962 5.720845 15 C 5.732346 6.921330 3.169733 10.357146 6.773206 16 C 4.700308 6.420541 1.303961 8.888597 5.971332 17 C 6.012181 8.027273 2.305312 7.756419 7.328322 18 C 5.224956 7.352868 1.377459 6.859067 6.529219 19 C 8.230967 10.370663 6.482976 1.162281 9.083443 20 C 5.612496 7.850211 2.461055 5.390268 6.832288 21 C 6.527308 8.781604 3.730561 4.829838 7.703863 22 C 7.251710 9.502126 4.874919 3.508114 8.319182 23 C 7.175274 9.381416 5.086048 2.591316 8.147598 24 C 6.350486 8.512164 4.248105 3.509706 7.323591 25 C 5.516714 7.707606 2.867416 4.831874 6.624780 26 C 4.029905 4.367322 4.424534 11.343384 4.657591 27 C 4.405101 4.470037 5.182395 11.512814 4.780383 28 C 5.492083 5.049188 6.531706 12.827134 5.631157 29 C 6.183695 5.512569 7.205238 13.915917 6.307437 30 C 5.923180 5.425257 6.685441 13.785932 6.214361 31 C 4.914944 4.873025 5.359981 12.565625 5.439391 32 H 2.099874 2.149909 6.339078 9.630579 1.081780 33 H 3.230547 2.148194 6.152337 12.270763 3.145010 34 H 3.233820 5.008843 1.918664 8.161363 4.367767 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880996 8.917270 3.349076 7.712241 8.181608 37 H 6.897155 9.108573 4.071663 5.633649 8.099602 38 H 8.084150 10.316572 5.833853 3.489413 9.120580 39 H 6.609884 8.654972 4.888187 3.492785 7.460734 40 H 5.103515 7.185868 2.519627 5.646646 6.187524 41 H 4.193188 4.530801 4.925960 10.705734 4.579120 42 H 7.131744 6.238969 8.278720 14.917988 7.133556 43 H 6.719494 6.099578 7.445999 14.697892 6.984756 44 H 3.257115 3.959033 4.083495 10.970527 4.115810 45 H 2.513538 4.184656 2.758889 9.213842 3.743959 46 H 5.629791 6.947296 2.986555 9.629680 6.653491 47 H 6.630694 7.912299 3.468101 10.536595 7.734310 48 H 6.079512 6.931706 4.176626 11.319178 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880320 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519399 1.503142 2.479292 17 C 7.204853 4.782264 4.812766 3.912265 4.670029 18 C 6.663248 4.379511 4.266000 3.667915 4.343605 19 C 10.363282 8.961943 8.923797 8.915193 9.256440 20 C 7.376891 5.359674 5.278812 4.930374 5.474305 21 C 8.370712 6.405217 6.525330 6.142851 6.763748 22 C 9.248877 7.484371 7.591475 7.340464 7.878836 23 C 9.245326 7.672710 7.624172 7.538420 7.927535 24 C 8.354869 6.826161 6.591801 6.594007 6.867150 25 C 7.378072 5.627198 5.336128 5.232288 5.557643 26 C 3.298289 2.514117 1.523572 2.534599 2.995491 27 C 3.712762 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806760 4.767251 4.655942 29 C 4.688091 5.080355 4.350369 5.121805 5.095517 30 C 4.360861 4.392171 3.848247 4.420255 4.636861 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212135 6.624353 7.623703 33 H 1.081186 2.857921 3.577797 4.862022 5.900531 34 H 4.372492 2.655411 1.921994 2.478138 3.071391 35 H 4.906622 2.738081 2.167708 1.093643 2.154328 36 H 8.124336 5.740309 5.872066 4.948583 5.669585 37 H 8.617696 6.560480 6.818301 6.309479 7.041301 38 H 10.089332 8.347517 8.554446 8.272134 8.857643 39 H 8.600629 7.281844 6.932488 7.069982 7.209770 40 H 6.823200 5.136261 4.616790 4.606911 4.785975 41 H 3.998282 3.821010 2.723475 3.860210 3.814032 42 H 5.520429 6.128240 5.434208 6.172840 6.060034 43 H 5.011319 5.073069 4.697481 5.095205 5.350197 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058078 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026445 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522918 7.366381 28 C 6.123722 8.524808 7.901938 11.858101 8.746118 29 C 6.573579 8.983549 8.547985 12.907237 9.543143 30 C 5.868355 8.212473 7.959488 12.726231 9.090406 31 C 4.526732 6.850621 6.606918 11.485190 7.761881 32 H 6.755061 7.924996 7.037812 8.875327 7.129683 33 H 5.723046 7.621151 7.213003 11.279477 8.074443 34 H 2.433735 4.182066 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758835 6.901161 42 H 7.638102 10.050520 9.624705 13.925183 10.613749 43 H 6.513481 8.772834 8.661210 13.620060 9.866841 44 H 3.380941 5.136980 5.004846 9.877476 6.125022 45 H 2.551097 3.918045 3.530343 8.123072 4.475487 46 H 2.764025 4.794098 4.184391 8.566092 5.079600 47 H 2.689797 4.480955 4.392636 9.427237 5.577713 48 H 3.434260 5.704087 5.399931 10.234574 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033063 9.074297 9.028005 7.919014 6.708078 27 C 8.699063 9.606957 9.361169 8.138786 7.053645 28 C 10.081867 10.990138 10.720329 9.476311 8.415472 29 C 10.842400 11.850330 11.706961 10.517739 9.375589 30 C 10.324182 11.431936 11.451324 10.356731 9.125758 31 C 8.970231 10.101686 10.182170 9.139727 7.877111 32 H 7.909144 8.356759 8.081543 7.312767 6.805694 33 H 9.096043 10.058650 10.111658 9.203638 8.147068 34 H 5.108786 6.001953 5.846322 4.728036 3.535708 35 H 6.800744 8.070118 8.398166 7.541141 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251523 9.044768 8.667684 7.393286 6.409452 42 H 11.919853 12.916813 12.744679 11.534958 10.414687 43 H 11.054070 12.214037 12.316561 11.267976 10.004391 44 H 7.091751 8.249160 8.559219 7.780418 6.544215 45 H 5.418953 6.519000 6.815085 6.093767 4.902957 46 H 6.434933 7.421305 7.300129 6.144271 4.914788 47 H 6.773296 7.928658 8.083766 7.120459 5.809587 48 H 7.826725 8.928722 8.928243 7.816235 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629539 5.615727 6.440114 7.206130 7.217656 33 H 3.136286 3.644306 4.053004 4.054682 3.593221 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760740 4.038474 4.995555 5.051512 4.098465 36 H 7.294990 8.308513 9.595732 10.023720 9.207848 37 H 8.336888 9.143952 10.513538 11.160260 10.517636 38 H 10.053583 10.631706 12.017013 12.847751 12.383269 39 H 8.141682 8.176628 9.460158 10.594232 10.575122 40 H 5.886797 6.115955 7.455495 8.464833 8.307019 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737175 3.985165 4.922814 4.978563 4.044926 45 H 3.459633 4.486916 5.711446 6.133840 5.429306 46 H 3.321229 3.652123 4.734627 5.440583 5.223456 47 H 4.004872 4.723969 5.637177 5.958868 5.405158 48 H 2.663114 3.187381 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479176 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999033 4.948891 0.000000 35 H 2.827371 7.117694 4.776943 3.481403 0.000000 36 H 7.848137 8.728330 8.546204 5.224230 5.204021 37 H 9.140561 8.371139 9.278348 5.638606 6.814368 38 H 11.037105 9.115491 10.903056 7.026460 8.939473 39 H 9.435256 7.361224 9.473853 5.014773 8.079274 40 H 7.117539 6.436921 7.552896 2.747224 5.623715 41 H 3.368710 5.271325 4.201178 3.168954 4.519357 42 H 3.389584 7.988493 4.821701 6.929529 6.058659 43 H 2.135534 8.008324 4.105464 6.553393 4.570350 44 H 2.801735 5.152646 2.686775 3.638923 2.562762 45 H 4.102393 4.592406 3.791099 2.551829 3.022912 46 H 4.247160 7.396639 6.232337 2.647490 3.061983 47 H 4.426495 8.581567 6.823105 3.881604 2.514066 48 H 3.065146 7.872421 5.721178 3.743928 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306561 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807343 10.091253 7.329134 5.426683 42 H 11.086758 12.243458 13.919491 11.570089 9.483834 43 H 9.718839 11.164162 13.134051 11.538741 9.227550 44 H 6.028001 7.105910 9.058787 8.293875 6.098493 45 H 4.823534 5.523755 7.339807 6.663890 4.587507 46 H 5.805578 6.870574 8.446514 6.371677 4.036137 47 H 5.371657 6.958674 8.857628 7.539993 5.153651 48 H 6.700753 8.106610 9.918254 8.081825 5.696867 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470995 5.978335 4.523610 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491014 6.396253 6.058944 4.762471 4.400699 47 H 4.892264 6.873388 5.985404 4.909549 4.820881 48 H 3.550015 5.132247 4.546220 4.414332 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900139478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1331 708. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000083 -0.000000463 2 9 0.000000182 0.000000554 0.000000300 3 9 0.000000293 0.000000935 0.000000240 4 8 0.000000060 0.000000237 0.000000106 5 7 0.000000295 0.000000193 0.000000467 6 7 -0.000000042 -0.000000221 0.000000308 7 7 0.000000193 0.000000117 0.000000823 8 7 -0.000000108 -0.000000235 -0.000000077 9 7 -0.000000360 -0.000001306 -0.000000613 10 6 0.000000137 0.000000027 0.000000959 11 6 0.000000058 0.000000082 0.000000690 12 6 -0.000000218 0.000000150 0.000000412 13 6 -0.000000048 0.000000109 0.000000046 14 6 -0.000000055 0.000000402 -0.000000120 15 6 0.000000125 0.000000373 -0.000000368 16 6 0.000000024 0.000000033 -0.000000154 17 6 -0.000000065 -0.000000515 -0.000000207 18 6 -0.000000016 -0.000000298 -0.000000618 19 6 -0.000000314 -0.000001168 -0.000000504 20 6 -0.000000191 -0.000000627 -0.000000390 21 6 -0.000000260 -0.000000840 -0.000000363 22 6 -0.000000470 -0.000000967 -0.000000407 23 6 -0.000000261 -0.000000954 -0.000000650 24 6 -0.000000144 -0.000000724 -0.000000528 25 6 -0.000000252 -0.000000489 -0.000000450 26 6 0.000000107 0.000000503 0.000000300 27 6 0.000000129 0.000000664 0.000000203 28 6 0.000000314 0.000000840 0.000000352 29 6 0.000000217 0.000001008 0.000000361 30 6 0.000000266 0.000000917 0.000000315 31 6 0.000000273 0.000000618 0.000000439 32 1 0.000000088 -0.000000207 0.000000778 33 1 0.000000212 0.000000297 0.000000791 34 1 0.000000047 0.000000023 -0.000000210 35 1 0.000000020 0.000000229 -0.000000005 36 1 -0.000000223 -0.000000540 -0.000000428 37 1 -0.000000268 -0.000000916 -0.000000385 38 1 -0.000000367 -0.000001218 -0.000000484 39 1 -0.000000218 -0.000000645 -0.000000551 40 1 -0.000000133 -0.000000318 -0.000000392 41 1 0.000000180 0.000000481 0.000000074 42 1 0.000000334 0.000001186 0.000000424 43 1 0.000000314 0.000000981 0.000000463 44 1 0.000000077 0.000000132 0.000000449 45 1 0.000000069 -0.000000173 0.000000204 46 1 0.000000002 0.000000324 -0.000000414 47 1 0.000000022 0.000000414 -0.000000471 48 1 0.000000101 0.000000617 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000462 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 0.000000050 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= -1.82D-12 DEPred=-1.13D-11 R= 1.61D-01 Trust test= 1.61D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.70275379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 -0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 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0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.322297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963641 7.974930 6.691585 2 9 0 -2.003625 10.810994 2.800689 3 9 0 2.378682 9.373283 -0.043541 4 8 0 1.081967 8.428588 4.470357 5 7 0 1.113428 11.198613 5.093700 6 7 0 2.112955 10.926789 5.956973 7 7 0 2.706334 12.604623 4.562062 8 7 0 -0.487937 7.381314 6.489933 9 7 0 3.762719 4.214045 11.975189 10 6 0 3.041601 11.794650 5.598159 11 6 0 1.484724 12.195784 4.270865 12 6 0 -0.111029 10.433431 5.112741 13 6 0 -0.055895 9.193766 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360910 7.115042 3.454437 16 6 0 -1.473503 7.892415 5.806011 17 6 0 -2.183347 7.278045 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694996 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114481 6.364925 10.059889 22 6 0 0.815815 5.791405 10.910031 23 6 0 2.015230 5.285476 10.389869 24 6 0 2.268820 5.362949 9.014390 25 6 0 1.328929 5.935806 8.172661 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972498 28 6 0 1.292587 9.728444 0.660363 29 6 0 0.325415 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106962 32 1 0 3.993763 11.848190 6.108816 33 1 0 0.841434 12.588992 3.495927 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971961 4.139197 36 1 0 -2.733398 7.070410 8.955201 37 1 0 -1.028041 6.773281 10.479552 38 1 0 0.624563 5.739816 11.976434 39 1 0 3.197531 4.971922 8.612787 40 1 0 1.520106 5.990001 7.106792 41 1 0 1.956574 8.684918 2.416845 42 1 0 0.447554 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372539 44 1 0 -0.939801 11.085920 4.832633 45 1 0 -0.256294 10.108686 6.144613 46 1 0 -0.477089 6.499359 3.636592 47 1 0 -2.252748 6.509398 3.634595 48 1 0 -1.361431 7.422666 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437634 3.888980 5.596779 2.839469 0.000000 6 N 5.918188 5.188619 6.204043 3.084473 1.348401 7 N 7.623486 5.338844 5.635645 4.481768 2.190172 8 N 2.553851 5.260278 7.407544 2.764067 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156664 10 C 7.200609 5.852155 6.175051 4.054932 2.080287 11 C 6.592681 4.030836 5.232568 3.793913 1.345090 12 C 4.083426 3.011654 5.823214 2.419771 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713123 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978926 5.913619 18 C 2.540977 6.344315 8.776014 4.075628 5.330351 19 C 8.184338 11.569830 12.251693 7.980687 9.156938 20 C 3.980199 7.628679 9.475720 4.753257 6.040095 21 C 4.696307 8.719654 10.832607 6.077257 7.038134 22 C 6.070202 9.945197 11.629838 6.963833 7.947086 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302959 9.906612 5.608476 7.124726 25 C 4.977727 7.983198 8.967954 4.470124 6.101113 26 C 5.258973 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622422 2.346361 2.645976 3.656089 28 C 7.587221 4.076508 1.342097 4.031134 4.674181 29 C 7.832239 3.615248 2.350053 4.943554 5.149044 30 C 6.917968 2.342494 3.607040 4.794256 4.712976 31 C 5.597734 1.353304 4.065544 3.683143 3.682949 32 H 7.984186 6.927347 6.825331 4.780877 3.122297 33 H 6.780885 3.426222 5.023122 4.279759 2.135418 34 H 4.107567 4.777167 5.736213 0.976541 3.221731 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238961 10.602544 6.042804 6.837494 37 H 4.420316 8.730396 11.362273 6.580471 7.292246 38 H 6.767612 10.808261 12.679070 7.986232 8.798266 39 H 7.118224 9.743062 9.745486 5.795160 7.449774 40 H 4.921008 7.362144 7.956821 3.617936 5.598889 41 H 6.556371 4.511176 2.589501 2.246677 3.767640 42 H 8.865999 4.503258 2.593942 5.987684 6.118057 43 H 7.358197 2.554325 4.507151 5.763672 5.444107 44 H 4.150891 2.310000 6.141867 3.358601 2.072825 45 H 3.490246 3.837738 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473412 2.616819 5.170677 47 H 3.463862 4.388757 6.571200 3.937272 5.953895 48 H 4.608619 3.471175 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165237 11.245985 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932376 0.000000 11 C 2.201813 1.320710 5.656392 11.324929 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296251 4.405667 2.967810 10.007296 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169735 10.357151 6.773210 16 C 4.700308 6.420541 1.303961 8.888598 5.971331 17 C 6.012185 8.027280 2.305312 7.756420 7.328326 18 C 5.224957 7.352869 1.377458 6.859068 6.529219 19 C 8.230965 10.370657 6.482977 1.162281 9.083437 20 C 5.612496 7.850210 2.461056 5.390269 6.832286 21 C 6.527327 8.781624 3.730564 4.829838 7.703882 22 C 7.251726 9.502142 4.874921 3.508114 8.319198 23 C 7.175273 9.381411 5.086049 2.591316 8.147593 24 C 6.350465 8.512137 4.248104 3.509707 7.323564 25 C 5.516691 7.707580 2.867415 4.831875 6.624753 26 C 4.029911 4.367323 4.424533 11.343387 4.657598 27 C 4.405112 4.470039 5.182393 11.512817 4.780395 28 C 5.492095 5.049192 6.531704 12.827136 5.631170 29 C 6.183704 5.512573 7.205237 13.915919 6.307448 30 C 5.923185 5.425260 6.685441 13.785935 6.214368 31 C 4.914947 4.873026 5.359981 12.565627 5.439396 32 H 2.099875 2.149909 6.339074 9.630570 1.081780 33 H 3.230546 2.148194 6.152333 12.270759 3.145011 34 H 3.233823 5.008838 1.918665 8.161367 4.367767 35 H 5.082276 6.128907 3.320838 10.942390 6.139609 36 H 6.881001 8.917279 3.349076 7.712242 8.181613 37 H 6.897188 9.108611 4.071668 5.633649 8.099638 38 H 8.084177 10.316601 5.833856 3.489412 9.120608 39 H 6.609848 8.654927 4.888185 3.492787 7.460691 40 H 5.103472 7.185820 2.519623 5.646647 6.187476 41 H 4.193202 4.530804 4.925958 10.705737 4.579135 42 H 7.131753 6.238975 8.278719 14.917990 7.133569 43 H 6.719497 6.099581 7.446000 14.697894 6.984762 44 H 3.257113 3.959036 4.083495 10.970527 4.115810 45 H 2.513532 4.184655 2.758887 9.213841 3.743955 46 H 5.629799 6.947296 2.986556 9.629685 6.653498 47 H 6.630697 7.912298 3.468105 10.536602 7.734314 48 H 6.079516 6.931705 4.176627 11.319182 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204862 4.782270 4.812768 3.912264 4.670024 18 C 6.663250 4.379514 4.266002 3.667915 4.343603 19 C 10.363279 8.961944 8.923800 8.915195 9.256445 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370733 6.405234 6.525340 6.142855 6.763746 22 C 9.248894 7.484385 7.591484 7.340467 7.878835 23 C 9.245324 7.672712 7.624174 7.538422 7.927538 24 C 8.354847 6.826150 6.591795 6.594008 6.867158 25 C 7.378049 5.627185 5.336121 5.232288 5.557650 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581058 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688088 5.080355 4.350369 5.121804 5.095515 30 C 4.360859 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615403 32 H 3.129562 4.454551 5.212141 6.624356 7.623709 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372485 2.655412 1.921994 2.478138 3.071393 35 H 4.906625 2.738083 2.167709 1.093643 2.154328 36 H 8.124347 5.740316 5.872068 4.948581 5.669579 37 H 8.617733 6.560508 6.818317 6.309484 7.041295 38 H 10.089361 8.347538 8.554459 8.272138 8.857640 39 H 8.600591 7.281824 6.932478 7.069981 7.209780 40 H 6.823157 5.136235 4.616773 4.606909 4.785987 41 H 3.998277 3.821013 2.723475 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011318 5.073068 4.697480 5.095206 5.350198 44 H 2.725014 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941880 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240981 5.751541 10.288324 6.759536 27 C 4.869350 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983549 8.547985 12.907239 9.543144 30 C 5.868356 8.212474 7.959489 12.726234 9.090407 31 C 4.526733 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924998 7.037810 8.875320 7.129680 33 H 5.723046 7.621162 7.213007 11.279474 8.074445 34 H 2.433736 4.182069 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798064 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777949 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620062 9.866843 44 H 3.380943 5.136987 5.004849 9.877477 6.125025 45 H 2.551098 3.918054 3.530347 8.123072 4.475489 46 H 2.764024 4.794091 4.184389 8.566096 5.079600 47 H 2.689797 4.480948 4.392635 9.427243 5.577715 48 H 3.434259 5.704083 5.399929 10.234577 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033072 9.074305 9.028007 7.919009 6.708072 27 C 8.699070 9.606964 9.361170 8.138780 7.053638 28 C 10.081874 10.990145 10.720330 9.476304 8.415464 29 C 10.842408 11.850337 11.706962 10.517733 9.375583 30 C 10.324191 11.431944 11.451326 10.356726 9.125752 31 C 8.970240 10.101694 10.182172 9.139723 7.877105 32 H 7.909162 8.356774 8.081537 7.312738 6.805666 33 H 9.096064 10.058667 10.111656 9.203617 8.147047 34 H 5.108797 6.001962 5.846325 4.728032 3.535701 35 H 6.800746 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251531 9.044776 8.667685 7.393279 6.409444 42 H 11.919861 12.916820 12.744680 11.534953 10.414681 43 H 11.054079 12.214045 12.316563 11.267971 10.004386 44 H 7.091767 8.249173 8.559220 7.780407 6.544203 45 H 5.418970 6.519014 6.815085 6.093754 4.902941 46 H 6.434929 7.421302 7.300132 6.144279 4.914796 47 H 6.773290 7.928655 8.083771 7.120472 5.809600 48 H 7.826724 8.928721 8.928245 7.816240 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629548 5.615743 6.440132 7.206145 7.217666 33 H 3.136273 3.644288 4.052986 4.054667 3.593210 34 H 3.193804 3.608972 4.993719 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051514 4.098468 36 H 7.294991 8.308512 9.595730 10.023720 9.207849 37 H 8.336903 9.143965 10.513552 11.160274 10.517651 38 H 10.053595 10.631717 12.017024 12.847763 12.383281 39 H 8.141671 8.176616 9.460146 10.594221 10.575112 40 H 5.886781 6.115938 7.455479 8.464819 8.307006 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985168 4.922817 4.978566 4.044927 45 H 3.459632 4.486916 5.711446 6.133839 5.429306 46 H 3.321231 3.652122 4.734626 5.440583 5.223459 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925207 4.234869 3.848254 31 32 33 34 35 31 C 0.000000 32 H 6.479183 0.000000 33 H 3.097826 4.160907 0.000000 34 H 4.431994 4.999035 4.948881 0.000000 35 H 2.827374 7.117697 4.776945 3.481403 0.000000 36 H 7.848139 8.728332 8.546218 5.224233 5.204019 37 H 9.140577 8.371174 9.278386 5.638622 6.814373 38 H 11.037117 9.115519 10.903084 7.026473 8.939476 39 H 9.435246 7.361176 9.473816 5.014762 8.079271 40 H 7.117526 6.436871 7.552855 2.747204 5.623712 41 H 3.368710 5.271345 4.201161 3.168951 4.519356 42 H 3.389585 7.988510 4.821686 6.929527 6.058660 43 H 2.135534 8.008332 4.105457 6.553392 4.570353 44 H 2.801736 5.152645 2.686784 3.638924 2.562765 45 H 4.102392 4.592400 3.791103 2.551827 3.022913 46 H 4.247163 7.396648 6.232329 2.647493 3.061983 47 H 4.426495 8.581572 6.823098 3.881607 2.514063 48 H 3.065147 7.872428 5.721167 3.743928 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306550 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958342 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206862 8.807356 10.091265 7.329121 5.426664 42 H 11.086757 12.243472 13.919503 11.570078 9.483820 43 H 9.718842 11.164177 13.134064 11.538731 9.227538 44 H 6.028008 7.105937 9.058806 8.293856 6.098470 45 H 4.823543 5.523786 7.339827 6.663867 4.587477 46 H 5.805570 6.870567 8.446509 6.371688 4.036152 47 H 5.371648 6.958662 8.857621 7.540011 5.153674 48 H 6.700748 8.106607 9.918252 8.081832 5.696875 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978338 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396253 6.058946 4.762474 4.400700 47 H 4.892259 6.873384 5.985403 4.909550 4.820881 48 H 3.550009 5.132244 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899093309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 835. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000000214 -0.000000046 2 9 0.000000182 0.000000535 0.000000341 3 9 0.000000231 0.000000997 0.000000268 4 8 0.000000077 0.000000147 -0.000000119 5 7 -0.000000116 -0.000000024 0.000000481 6 7 0.000000116 -0.000000127 0.000000785 7 7 0.000000012 0.000000051 0.000000903 8 7 0.000000127 -0.000000193 -0.000000322 9 7 -0.000000435 -0.000001271 -0.000000671 10 6 0.000000067 -0.000000109 0.000000484 11 6 0.000000314 0.000000329 0.000000765 12 6 0.000000224 0.000000003 0.000000252 13 6 0.000000192 0.000000344 0.000000170 14 6 0.000000168 0.000000098 -0.000000143 15 6 0.000000001 0.000000432 -0.000000315 16 6 -0.000000329 0.000000023 -0.000000304 17 6 -0.000000171 -0.000000349 -0.000000476 18 6 -0.000000363 -0.000000471 0.000000024 19 6 -0.000000302 -0.000001152 -0.000000574 20 6 -0.000000191 -0.000000550 -0.000000430 21 6 -0.000000254 -0.000000830 -0.000000473 22 6 -0.000000245 -0.000001024 -0.000000532 23 6 -0.000000364 -0.000000932 -0.000000467 24 6 -0.000000297 -0.000000694 -0.000000511 25 6 -0.000000168 -0.000000541 -0.000000401 26 6 0.000000164 0.000000510 0.000000131 27 6 0.000000262 0.000000585 0.000000120 28 6 0.000000186 0.000000888 0.000000184 29 6 0.000000357 0.000000983 0.000000389 30 6 0.000000295 0.000000863 0.000000403 31 6 0.000000068 0.000000709 0.000000184 32 1 0.000000014 -0.000000222 0.000000779 33 1 0.000000172 0.000000373 0.000000780 34 1 -0.000000084 -0.000000035 0.000000108 35 1 0.000000095 0.000000380 -0.000000052 36 1 -0.000000150 -0.000000579 -0.000000441 37 1 -0.000000256 -0.000000875 -0.000000380 38 1 -0.000000347 -0.000001199 -0.000000504 39 1 -0.000000225 -0.000000672 -0.000000515 40 1 -0.000000128 -0.000000358 -0.000000450 41 1 0.000000108 0.000000552 0.000000131 42 1 0.000000351 0.000001183 0.000000448 43 1 0.000000292 0.000000986 0.000000462 44 1 0.000000088 0.000000167 0.000000396 45 1 -0.000000027 -0.000000098 0.000000336 46 1 0.000000067 0.000000378 -0.000000401 47 1 0.000000036 0.000000393 -0.000000494 48 1 0.000000118 0.000000610 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000463 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 0.000000051 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= -7.73D-12 DEPred=-8.32D-12 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.12920352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.004379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963639 7.974935 6.691587 2 9 0 -2.003627 10.810984 2.800686 3 9 0 2.378694 9.373298 -0.043534 4 8 0 1.081969 8.428586 4.470359 5 7 0 1.113420 11.198616 5.093703 6 7 0 2.112954 10.926788 5.956967 7 7 0 2.706317 12.604636 4.562066 8 7 0 -0.487938 7.381308 6.489930 9 7 0 3.762716 4.214037 11.975185 10 6 0 3.041595 11.794654 5.598152 11 6 0 1.484707 12.195796 4.270875 12 6 0 -0.111032 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339800 4.376190 15 6 0 -1.360902 7.115037 3.454435 16 6 0 -1.473503 7.892411 5.806009 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979416 4.694989 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114467 6.364953 10.059892 22 6 0 0.815829 5.791432 10.910034 23 6 0 2.015228 5.285471 10.389867 24 6 0 2.268804 5.362916 9.014384 25 6 0 1.328914 5.935775 8.172655 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292595 9.728453 0.660367 29 6 0 0.325421 10.512478 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438550 2.106961 32 1 0 3.993760 11.848194 6.108803 33 1 0 0.841409 12.589009 3.495946 34 1 0 0.910508 7.991733 5.326744 35 1 0 -2.211839 8.971955 4.139192 36 1 0 -2.733395 7.070420 8.955205 37 1 0 -1.028015 6.773334 10.479557 38 1 0 0.624588 5.739865 11.976440 39 1 0 3.197503 4.971865 8.612778 40 1 0 1.520079 5.989948 7.106783 41 1 0 1.956583 8.684927 2.416850 42 1 0 0.447562 10.832062 -0.976953 43 1 0 -1.582526 11.482806 0.372538 44 1 0 -0.939806 11.085913 4.832632 45 1 0 -0.256300 10.108682 6.144615 46 1 0 -0.477078 6.499358 3.636590 47 1 0 -2.252737 6.509388 3.634592 48 1 0 -1.361423 7.422660 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437624 3.888980 5.596777 2.839474 0.000000 6 N 5.918184 5.188619 6.204028 3.084468 1.348401 7 N 7.623476 5.338841 5.635639 4.481775 2.190172 8 N 2.553851 5.260277 7.407548 2.764067 4.368711 9 N 9.343694 12.686286 13.152304 9.015056 10.156668 10 C 7.200603 5.852153 6.175033 4.054931 2.080286 11 C 6.592669 4.030835 5.232574 3.793924 1.345091 12 C 4.083417 3.011656 5.823212 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002382 5.875038 2.436860 3.842297 15 C 3.713131 3.807953 5.596437 2.953833 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328848 9.522847 4.978924 5.913611 18 C 2.540977 6.344312 8.776017 4.075627 5.330348 19 C 8.184337 11.569829 12.251692 7.980684 9.156942 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719643 10.832599 6.077246 7.038113 22 C 6.070203 9.945188 11.629831 6.963823 7.947069 23 C 6.760149 10.211668 11.211526 6.766884 7.989236 24 C 6.292574 9.302965 9.906620 5.608482 7.124749 25 C 4.977725 7.983204 8.967964 4.470132 6.101137 26 C 5.258972 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656087 28 C 7.587223 4.076509 1.342097 4.031136 4.674179 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917966 2.342494 3.607040 4.794258 4.712975 31 C 5.597731 1.353304 4.065543 3.683144 3.682950 32 H 7.984182 6.927344 6.825306 4.780873 3.122297 33 H 6.780869 3.426222 5.023142 4.279775 2.135419 34 H 4.107565 4.777167 5.736216 0.976541 3.221735 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238955 10.602547 6.042802 6.837483 37 H 4.420318 8.730378 11.362259 6.580452 7.292207 38 H 6.767613 10.808247 12.679058 7.986217 8.798237 39 H 7.118221 9.743073 9.745501 5.795174 7.449813 40 H 4.921005 7.362158 7.956841 3.617959 5.598936 41 H 6.556374 4.511176 2.589502 2.246678 3.767638 42 H 8.866000 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507150 5.763674 5.444106 44 H 4.150879 2.310001 6.141864 3.358601 2.072824 45 H 3.490235 3.837739 6.765883 2.723383 2.041691 46 H 4.206342 4.649646 5.473416 2.616814 5.170675 47 H 3.463875 4.388756 6.571206 3.937270 5.953896 48 H 4.608626 3.471172 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165243 11.245998 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932387 0.000000 11 C 2.201814 1.320710 5.656397 11.324937 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468086 13 C 3.296246 4.405667 2.967811 10.007294 4.286083 14 C 4.603637 5.889725 2.476340 10.045962 5.720845 15 C 5.732346 6.921330 3.169732 10.357144 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012181 8.027272 2.305312 7.756419 7.328322 18 C 5.224958 7.352869 1.377459 6.859067 6.529221 19 C 8.230971 10.370668 6.482976 1.162281 9.083448 20 C 5.612498 7.850213 2.461055 5.390268 6.832291 21 C 6.527307 8.781603 3.730561 4.829838 7.703863 22 C 7.251710 9.502126 4.874918 3.508114 8.319183 23 C 7.175278 9.381420 5.086048 2.591316 8.147603 24 C 6.350493 8.512171 4.248105 3.509706 7.323599 25 C 5.516721 7.707613 2.867417 4.831874 6.624788 26 C 4.029904 4.367321 4.424534 11.343385 4.657590 27 C 4.405100 4.470037 5.182395 11.512815 4.780382 28 C 5.492082 5.049187 6.531707 12.827134 5.631155 29 C 6.183694 5.512567 7.205238 13.915917 6.307435 30 C 5.923179 5.425255 6.685441 13.785933 6.214359 31 C 4.914943 4.873023 5.359981 12.565625 5.439389 32 H 2.099874 2.149909 6.339080 9.630585 1.081780 33 H 3.230547 2.148194 6.152338 12.270766 3.145010 34 H 3.233822 5.008845 1.918665 8.161363 4.367768 35 H 5.082274 6.128903 3.320838 10.942389 6.139606 36 H 6.880996 8.917269 3.349076 7.712241 8.181608 37 H 6.897151 9.108569 4.071663 5.633649 8.099598 38 H 8.084148 10.316570 5.833852 3.489413 9.120578 39 H 6.609893 8.654983 4.888187 3.492785 7.460746 40 H 5.103525 7.185878 2.519628 5.646646 6.187535 41 H 4.193187 4.530802 4.925961 10.705734 4.579120 42 H 7.131742 6.238968 8.278720 14.917988 7.133554 43 H 6.719493 6.099576 7.445999 14.697892 6.984754 44 H 3.257115 3.959033 4.083494 10.970527 4.115810 45 H 2.513538 4.184656 2.758889 9.213842 3.743960 46 H 5.629791 6.947296 2.986554 9.629678 6.653491 47 H 6.630695 7.912299 3.468101 10.536594 7.734311 48 H 6.079512 6.931705 4.176625 11.319177 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204851 4.782262 4.812765 3.912265 4.670030 18 C 6.663248 4.379510 4.266000 3.667915 4.343605 19 C 10.363286 8.961944 8.923798 8.915193 9.256439 20 C 7.376892 5.359674 5.278812 4.930374 5.474305 21 C 8.370711 6.405215 6.525328 6.142851 6.763748 22 C 9.248876 7.484369 7.591474 7.340464 7.878836 23 C 9.245329 7.672710 7.624172 7.538420 7.927534 24 C 8.354875 6.826164 6.591802 6.594007 6.867148 25 C 7.378077 5.627201 5.336130 5.232288 5.557641 26 C 3.298289 2.514117 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806760 4.767251 4.655943 29 C 4.688090 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392171 3.848247 4.420255 4.636862 31 C 3.670339 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212135 6.624354 7.623703 33 H 1.081186 2.857921 3.577797 4.862021 5.900531 34 H 4.372494 2.655412 1.921994 2.478137 3.071391 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124334 5.740307 5.872065 4.948583 5.669586 37 H 8.617691 6.560475 6.818298 6.309479 7.041301 38 H 10.089330 8.347515 8.554444 8.272134 8.857643 39 H 8.600638 7.281848 6.932491 7.069982 7.209767 40 H 6.823208 5.136266 4.616792 4.606912 4.785972 41 H 3.998283 3.821011 2.723475 3.860209 3.814032 42 H 5.520428 6.128240 5.434208 6.172840 6.060034 43 H 5.011317 5.073069 4.697481 5.095205 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288322 6.759535 27 C 4.869352 7.232396 6.549339 10.522919 7.366381 28 C 6.123722 8.524808 7.901938 11.858101 8.746119 29 C 6.573579 8.983548 8.547985 12.907238 9.543143 30 C 5.868355 8.212472 7.959488 12.726232 9.090405 31 C 4.526731 6.850620 6.606917 11.485191 7.761880 32 H 6.755062 7.924997 7.037814 8.875334 7.129687 33 H 5.723045 7.621149 7.213003 11.279480 8.074444 34 H 2.433736 4.182066 3.166855 7.099149 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738461 2.728260 4.581932 2.162282 38 H 6.863648 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032561 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050519 9.624705 13.925184 10.613749 43 H 6.513481 8.772833 8.661210 13.620060 9.866841 44 H 3.380939 5.136977 5.004844 9.877476 6.125021 45 H 2.551097 3.918044 3.530342 8.123073 4.475486 46 H 2.764025 4.794099 4.184391 8.566090 5.079599 47 H 2.689797 4.480956 4.392636 9.427235 5.577712 48 H 3.434260 5.704088 5.399931 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410384 1.385665 0.000000 26 C 8.033062 9.074296 9.028005 7.919015 6.708080 27 C 8.699062 9.606956 9.361169 8.138788 7.053647 28 C 10.081866 10.990137 10.720329 9.476312 8.415473 29 C 10.842399 11.850329 11.706961 10.517740 9.375590 30 C 10.324181 11.431935 11.451324 10.356732 9.125759 31 C 8.970230 10.101685 10.182170 9.139729 7.877112 32 H 7.909144 8.356760 8.081549 7.312777 6.805703 33 H 9.096041 10.058649 10.111660 9.203643 8.147073 34 H 5.108785 6.001952 5.846322 4.728038 3.535709 35 H 6.800744 8.070118 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289774 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251522 9.044767 8.667684 7.393287 6.409454 42 H 11.919852 12.916812 12.744679 11.534959 10.414688 43 H 11.054069 12.214036 12.316562 11.267977 10.004392 44 H 7.091748 8.249158 8.559219 7.780420 6.544217 45 H 5.418950 6.518998 6.815085 6.093769 4.902959 46 H 6.434932 7.421304 7.300127 6.144268 4.914785 47 H 6.773296 7.928658 8.083765 7.120456 5.809585 48 H 7.826725 8.928721 8.928241 7.816232 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615726 6.440112 7.206128 7.217654 33 H 3.136286 3.644308 4.053006 4.054682 3.593220 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760740 4.038474 4.995555 5.051512 4.098465 36 H 7.294989 8.308513 9.595732 10.023720 9.207847 37 H 8.336886 9.143950 10.513537 11.160258 10.517634 38 H 10.053581 10.631704 12.017011 12.847749 12.383267 39 H 8.141685 8.176631 9.460160 10.594234 10.575124 40 H 5.886799 6.115958 7.455498 8.464836 8.307021 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321230 3.652124 4.734628 5.440584 5.223457 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187380 3.925212 4.234872 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999035 4.948893 0.000000 35 H 2.827371 7.117694 4.776942 3.481403 0.000000 36 H 7.848136 8.728330 8.546202 5.224230 5.204021 37 H 9.140559 8.371136 9.278343 5.638604 6.814368 38 H 11.037104 9.115490 10.903053 7.026459 8.939473 39 H 9.435258 7.361238 9.473861 5.014775 8.079274 40 H 7.117542 6.436933 7.552903 2.747228 5.623715 41 H 3.368710 5.271325 4.201180 3.168954 4.519357 42 H 3.389584 7.988490 4.821701 6.929529 6.058659 43 H 2.135534 8.008321 4.105463 6.553393 4.570349 44 H 2.801735 5.152646 2.686774 3.638923 2.562761 45 H 4.102393 4.592406 3.791099 2.551828 3.022913 46 H 4.247161 7.396639 6.232338 2.647489 3.061983 47 H 4.426496 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872421 5.721178 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306563 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300535 4.958342 4.303945 0.000000 40 H 4.761946 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807341 10.091252 7.329136 5.426686 42 H 11.086757 12.243456 13.919489 11.570091 9.483836 43 H 9.718839 11.164159 13.134050 11.538743 9.227552 44 H 6.027998 7.105905 9.058783 8.293878 6.098497 45 H 4.823531 5.523751 7.339803 6.663894 4.587512 46 H 5.805578 6.870574 8.446513 6.371673 4.036133 47 H 5.371658 6.958676 8.857629 7.539989 5.153647 48 H 6.700754 8.106611 9.918254 8.081822 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470996 5.978336 4.523610 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396254 6.058945 4.762470 4.400699 47 H 4.892264 6.873388 5.985404 4.909549 4.820881 48 H 3.550014 5.132248 4.546221 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899816775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2746 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2444 95. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 -0.000000078 -0.000000462 2 9 0.000000174 0.000000559 0.000000302 3 9 0.000000298 0.000000935 0.000000235 4 8 0.000000052 0.000000229 0.000000122 5 7 0.000000279 0.000000162 0.000000499 6 7 -0.000000021 -0.000000184 0.000000301 7 7 0.000000241 0.000000118 0.000000853 8 7 -0.000000152 -0.000000193 -0.000000153 9 7 -0.000000371 -0.000001298 -0.000000623 10 6 0.000000103 0.000000004 0.000000943 11 6 0.000000045 0.000000082 0.000000686 12 6 -0.000000192 0.000000139 0.000000417 13 6 -0.000000068 0.000000122 0.000000025 14 6 -0.000000062 0.000000400 -0.000000105 15 6 0.000000124 0.000000376 -0.000000364 16 6 0.000000091 -0.000000010 -0.000000102 17 6 -0.000000120 -0.000000498 -0.000000214 18 6 0.000000023 -0.000000296 -0.000000669 19 6 -0.000000357 -0.000001143 -0.000000544 20 6 -0.000000173 -0.000000638 -0.000000349 21 6 -0.000000256 -0.000000848 -0.000000355 22 6 -0.000000428 -0.000000984 -0.000000420 23 6 -0.000000257 -0.000000956 -0.000000639 24 6 -0.000000148 -0.000000729 -0.000000488 25 6 -0.000000224 -0.000000500 -0.000000459 26 6 0.000000105 0.000000511 0.000000285 27 6 0.000000104 0.000000669 0.000000220 28 6 0.000000313 0.000000837 0.000000351 29 6 0.000000216 0.000001011 0.000000359 30 6 0.000000258 0.000000915 0.000000327 31 6 0.000000317 0.000000592 0.000000435 32 1 0.000000082 -0.000000207 0.000000777 33 1 0.000000195 0.000000309 0.000000770 34 1 0.000000053 0.000000025 -0.000000212 35 1 0.000000032 0.000000223 -0.000000005 36 1 -0.000000237 -0.000000549 -0.000000390 37 1 -0.000000272 -0.000000915 -0.000000388 38 1 -0.000000366 -0.000001220 -0.000000489 39 1 -0.000000230 -0.000000638 -0.000000544 40 1 -0.000000138 -0.000000315 -0.000000385 41 1 0.000000179 0.000000484 0.000000075 42 1 0.000000335 0.000001187 0.000000418 43 1 0.000000311 0.000000983 0.000000461 44 1 0.000000080 0.000000136 0.000000449 45 1 0.000000073 -0.000000159 0.000000195 46 1 -0.000000007 0.000000328 -0.000000418 47 1 0.000000027 0.000000413 -0.000000476 48 1 0.000000101 0.000000610 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000050 Search for a local minimum. Step number 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= 1.50D-11 DEPred=-1.00D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.79704551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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2.09581 A59 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 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-0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.965474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691585 2 9 0 -2.003625 10.810993 2.800689 3 9 0 2.378683 9.373283 -0.043540 4 8 0 1.081967 8.428588 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112954 10.926790 5.956973 7 7 0 2.706332 12.604624 4.562063 8 7 0 -0.487937 7.381314 6.489932 9 7 0 3.762718 4.214044 11.975188 10 6 0 3.041600 11.794651 5.598159 11 6 0 1.484723 12.195785 4.270865 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193766 4.179899 14 6 0 -1.351454 8.339804 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806010 17 6 0 -2.183347 7.278046 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694995 11.263834 20 6 0 0.123863 6.440387 8.680173 21 6 0 -0.114480 6.364928 10.059889 22 6 0 0.815817 5.791408 10.910032 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268819 5.362946 9.014389 25 6 0 1.328927 5.935803 8.172660 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972498 28 6 0 1.292588 9.728445 0.660364 29 6 0 0.325416 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993761 11.848192 6.108817 33 1 0 0.841433 12.588992 3.495927 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971960 4.139197 36 1 0 -2.733398 7.070412 8.955202 37 1 0 -1.028039 6.773286 10.479552 38 1 0 0.624565 5.739820 11.976435 39 1 0 3.197528 4.971916 8.612786 40 1 0 1.520103 5.989996 7.106791 41 1 0 1.956575 8.684918 2.416845 42 1 0 0.447555 10.832056 -0.976956 43 1 0 -1.582526 11.482811 0.372539 44 1 0 -0.939802 11.085919 4.832633 45 1 0 -0.256294 10.108685 6.144613 46 1 0 -0.477088 6.499358 3.636592 47 1 0 -2.252747 6.509397 3.634595 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437632 3.888979 5.596779 2.839469 0.000000 6 N 5.918187 5.188619 6.204043 3.084473 1.348401 7 N 7.623485 5.338843 5.635645 4.481769 2.190172 8 N 2.553851 5.260278 7.407544 2.764067 4.368708 9 N 9.343695 12.686288 13.152306 9.015060 10.156665 10 C 7.200608 5.852155 6.175051 4.054933 2.080287 11 C 6.592680 4.030836 5.232568 3.793913 1.345090 12 C 4.083425 3.011654 5.823214 2.419771 1.444008 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713124 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978926 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156939 20 C 3.980199 7.628679 9.475720 4.753257 6.040095 21 C 4.696307 8.719653 10.832606 6.077257 7.038132 22 C 6.070203 9.945196 11.629837 6.963833 7.947085 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302960 9.906612 5.608477 7.124728 25 C 4.977727 7.983199 8.967955 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417998 3.622422 2.346361 2.645976 3.656088 28 C 7.587221 4.076508 1.342097 4.031134 4.674180 29 C 7.832238 3.615248 2.350053 4.943554 5.149044 30 C 6.917968 2.342494 3.607040 4.794256 4.712975 31 C 5.597733 1.353304 4.065544 3.683143 3.682949 32 H 7.984185 6.927347 6.825331 4.780877 3.122297 33 H 6.780883 3.426221 5.023122 4.279759 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420317 8.730395 11.362271 6.580469 7.292243 38 H 6.767612 10.808260 12.679068 7.986231 8.798264 39 H 7.118223 9.743063 9.745487 5.795161 7.449779 40 H 4.921008 7.362146 7.956823 3.617939 5.598894 41 H 6.556371 4.511176 2.589501 2.246676 3.767640 42 H 8.865999 4.503258 2.593942 5.987684 6.118056 43 H 7.358196 2.554325 4.507151 5.763672 5.444106 44 H 4.150888 2.310000 6.141867 3.358601 2.072825 45 H 3.490245 3.837738 6.765883 2.723381 2.041690 46 H 4.206334 4.649650 5.473413 2.616819 5.170677 47 H 3.463864 4.388758 6.571200 3.937272 5.953895 48 H 4.608620 3.471176 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165238 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932377 0.000000 11 C 2.201813 1.320710 5.656392 11.324930 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296251 4.405667 2.967811 10.007297 4.286087 14 C 4.603638 5.889725 2.476341 10.045965 5.720847 15 C 5.732350 6.921330 3.169734 10.357150 6.773211 16 C 4.700308 6.420541 1.303961 8.888598 5.971332 17 C 6.012183 8.027278 2.305312 7.756420 7.328325 18 C 5.224956 7.352869 1.377458 6.859068 6.529218 19 C 8.230966 10.370658 6.482977 1.162281 9.083439 20 C 5.612496 7.850210 2.461056 5.390269 6.832287 21 C 6.527325 8.781622 3.730563 4.829838 7.703880 22 C 7.251724 9.502141 4.874921 3.508114 8.319197 23 C 7.175274 9.381412 5.086048 2.591316 8.147595 24 C 6.350468 8.512141 4.248105 3.509707 7.323568 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029911 4.367323 4.424533 11.343387 4.657598 27 C 4.405112 4.470039 5.182393 11.512817 4.780396 28 C 5.492094 5.049192 6.531704 12.827136 5.631170 29 C 6.183704 5.512573 7.205237 13.915919 6.307448 30 C 5.923185 5.425260 6.685441 13.785935 6.214368 31 C 4.914947 4.873026 5.359981 12.565627 5.439395 32 H 2.099875 2.149909 6.339075 9.630572 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233824 5.008839 1.918665 8.161367 4.367768 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880999 8.917277 3.349076 7.712243 8.181611 37 H 6.897184 9.108607 4.071667 5.633649 8.099634 38 H 8.084174 10.316598 5.833855 3.489412 9.120605 39 H 6.609853 8.654933 4.888185 3.492787 7.460697 40 H 5.103478 7.185826 2.519624 5.646647 6.187483 41 H 4.193203 4.530805 4.925958 10.705737 4.579135 42 H 7.131753 6.238975 8.278719 14.917990 7.133569 43 H 6.719497 6.099581 7.446000 14.697894 6.984762 44 H 3.257113 3.959036 4.083495 10.970527 4.115810 45 H 2.513532 4.184655 2.758887 9.213841 3.743955 46 H 5.629799 6.947297 2.986556 9.629684 6.653498 47 H 6.630698 7.912298 3.468104 10.536602 7.734314 48 H 6.079517 6.931705 4.176627 11.319181 6.977937 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912264 4.670025 18 C 6.663250 4.379514 4.266001 3.667915 4.343603 19 C 10.363280 8.961945 8.923800 8.915195 9.256444 20 C 7.376892 5.359677 5.278814 4.930375 5.474306 21 C 8.370731 6.405232 6.525339 6.142854 6.763746 22 C 9.248892 7.484383 7.591483 7.340467 7.878835 23 C 9.245325 7.672712 7.624174 7.538422 7.927537 24 C 8.354850 6.826152 6.591796 6.594008 6.867156 25 C 7.378052 5.627187 5.336123 5.232288 5.557648 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712757 3.581058 2.532266 3.619929 3.662259 28 C 4.377260 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615404 32 H 3.129562 4.454551 5.212141 6.624357 7.623709 33 H 1.081186 2.857922 3.577789 4.862018 5.900523 34 H 4.372486 2.655412 1.921994 2.478138 3.071392 35 H 4.906625 2.738083 2.167709 1.093643 2.154328 36 H 8.124346 5.740314 5.872067 4.948581 5.669580 37 H 8.617729 6.560505 6.818315 6.309484 7.041296 38 H 10.089358 8.347536 8.554457 8.272138 8.857640 39 H 8.600596 7.281827 6.932479 7.069982 7.209778 40 H 6.823162 5.136238 4.616775 4.606909 4.785985 41 H 3.998277 3.821013 2.723475 3.860207 3.814028 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011317 5.073068 4.697480 5.095206 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224290 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217812 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402183 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288324 6.759536 27 C 4.869350 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983548 8.547985 12.907239 9.543144 30 C 5.868356 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924997 7.037810 8.875322 7.129681 33 H 5.723046 7.621161 7.213006 11.279475 8.074445 34 H 2.433736 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738457 2.728261 4.581932 2.162282 38 H 6.863650 5.067401 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901161 42 H 7.638101 10.050519 9.624704 13.925185 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380942 5.136985 5.004848 9.877477 6.125024 45 H 2.551098 3.918053 3.530346 8.123072 4.475488 46 H 2.764023 4.794092 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427242 5.577714 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033071 9.074304 9.028007 7.919010 6.708073 27 C 8.699069 9.606963 9.361170 8.138781 7.053639 28 C 10.081873 10.990144 10.720330 9.476305 8.415465 29 C 10.842407 11.850336 11.706962 10.517734 9.375583 30 C 10.324190 11.431943 11.451326 10.356727 9.125753 31 C 8.970239 10.101693 10.182172 9.139723 7.877106 32 H 7.909160 8.356772 8.081538 7.312743 6.805670 33 H 9.096062 10.058666 10.111657 9.203619 8.147049 34 H 5.108796 6.001961 5.846325 4.728033 3.535702 35 H 6.800746 8.070120 8.398167 7.541141 6.166370 36 H 2.928613 4.249016 5.271977 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044775 8.667685 7.393280 6.409445 42 H 11.919860 12.916819 12.744680 11.534953 10.414681 43 H 11.054078 12.214044 12.316563 11.267972 10.004387 44 H 7.091765 8.249171 8.559220 7.780409 6.544205 45 H 5.418968 6.519012 6.815085 6.093755 4.902943 46 H 6.434928 7.421302 7.300131 6.144277 4.914794 47 H 6.773291 7.928655 8.083770 7.120470 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629548 5.615744 6.440132 7.206145 7.217666 33 H 3.136272 3.644288 4.052986 4.054666 3.593209 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098468 36 H 7.294990 8.308512 9.595730 10.023719 9.207849 37 H 8.336901 9.143964 10.513550 11.160273 10.517650 38 H 10.053594 10.631716 12.017023 12.847761 12.383280 39 H 8.141673 8.176617 9.460147 10.594222 10.575113 40 H 5.886783 6.115940 7.455481 8.464821 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321232 3.652123 4.734626 5.440583 5.223459 47 H 4.004871 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925207 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479183 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999036 4.948881 0.000000 35 H 2.827374 7.117698 4.776945 3.481403 0.000000 36 H 7.848138 8.728331 8.546216 5.224233 5.204019 37 H 9.140575 8.371170 9.278383 5.638621 6.814372 38 H 11.037116 9.115516 10.903082 7.026472 8.939476 39 H 9.435247 7.361184 9.473821 5.014764 8.079272 40 H 7.117528 6.436878 7.552859 2.747207 5.623712 41 H 3.368710 5.271346 4.201161 3.168951 4.519356 42 H 3.389585 7.988510 4.821686 6.929527 6.058660 43 H 2.135534 8.008331 4.105456 6.553392 4.570353 44 H 2.801736 5.152645 2.686784 3.638924 2.562765 45 H 4.102392 4.592400 3.791104 2.551827 3.022913 46 H 4.247164 7.396649 6.232329 2.647492 3.061983 47 H 4.426496 8.581572 6.823098 3.881606 2.514063 48 H 3.065148 7.872428 5.721167 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761953 4.299080 4.957621 2.473512 0.000000 41 H 8.206862 8.807355 10.091264 7.329122 5.426666 42 H 11.086757 12.243470 13.919501 11.570079 9.483822 43 H 9.718841 11.164175 13.134063 11.538732 9.227540 44 H 6.028006 7.105934 9.058804 8.293859 6.098472 45 H 4.823541 5.523782 7.339825 6.663870 4.587480 46 H 5.805570 6.870567 8.446509 6.371686 4.036150 47 H 5.371650 6.958663 8.857622 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470999 5.978339 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396253 6.058947 4.762474 4.400700 47 H 4.892259 6.873384 5.985404 4.909550 4.820881 48 H 3.550008 5.132244 4.546222 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899089522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1614 1398. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000000184 -0.000000093 2 9 0.000000195 0.000000531 0.000000330 3 9 0.000000245 0.000000994 0.000000255 4 8 0.000000051 0.000000135 -0.000000094 5 7 -0.000000017 -0.000000021 0.000000533 6 7 0.000000021 -0.000000080 0.000000686 7 7 0.000000070 0.000000151 0.000000836 8 7 -0.000000012 -0.000000157 -0.000000313 9 7 -0.000000389 -0.000001299 -0.000000629 10 6 0.000000061 -0.000000212 0.000000575 11 6 0.000000169 0.000000225 0.000000797 12 6 0.000000268 0.000000040 0.000000265 13 6 0.000000190 0.000000367 0.000000152 14 6 0.000000143 0.000000093 -0.000000119 15 6 0.000000003 0.000000435 -0.000000313 16 6 -0.000000186 -0.000000029 -0.000000259 17 6 -0.000000159 -0.000000360 -0.000000437 18 6 -0.000000237 -0.000000475 -0.000000071 19 6 -0.000000517 -0.000001021 -0.000000769 20 6 -0.000000199 -0.000000552 -0.000000449 21 6 -0.000000249 -0.000000834 -0.000000458 22 6 -0.000000115 -0.000001084 -0.000000558 23 6 -0.000000282 -0.000000981 -0.000000395 24 6 -0.000000331 -0.000000694 -0.000000397 25 6 -0.000000149 -0.000000552 -0.000000392 26 6 0.000000180 0.000000506 0.000000110 27 6 0.000000224 0.000000592 0.000000154 28 6 0.000000195 0.000000874 0.000000204 29 6 0.000000359 0.000000993 0.000000365 30 6 0.000000265 0.000000870 0.000000430 31 6 0.000000089 0.000000683 0.000000206 32 1 0.000000042 -0.000000207 0.000000780 33 1 0.000000193 0.000000384 0.000000782 34 1 -0.000000071 -0.000000028 0.000000090 35 1 0.000000104 0.000000376 -0.000000055 36 1 -0.000000171 -0.000000590 -0.000000407 37 1 -0.000000273 -0.000000865 -0.000000377 38 1 -0.000000360 -0.000001189 -0.000000529 39 1 -0.000000252 -0.000000658 -0.000000519 40 1 -0.000000136 -0.000000356 -0.000000439 41 1 0.000000103 0.000000558 0.000000122 42 1 0.000000354 0.000001185 0.000000438 43 1 0.000000290 0.000000988 0.000000456 44 1 0.000000099 0.000000153 0.000000401 45 1 -0.000000032 -0.000000083 0.000000307 46 1 0.000000060 0.000000382 -0.000000406 47 1 0.000000039 0.000000391 -0.000000499 48 1 0.000000118 0.000000604 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000460 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 0.000000049 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.59D-11 DEPred=-8.97D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.96125677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 -0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89692 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12036 A78 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A79 2.11994 -0.00000 0.00000 -0.00000 -0.00000 2.11994 A80 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A81 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A82 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 A83 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14260 0.00000 0.00000 0.00000 0.00000 3.14260 D1 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D2 3.11767 0.00000 0.00000 0.00000 0.00000 3.11767 D3 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D4 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D5 1.26393 -0.00000 0.00000 -0.00000 -0.00000 1.26393 D6 -0.84227 0.00000 0.00000 -0.00000 -0.00000 -0.84227 D7 -2.94064 0.00000 0.00000 -0.00000 -0.00000 -2.94065 D8 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D9 3.10976 -0.00000 0.00000 -0.00000 -0.00000 3.10976 D10 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00002 0.00002 0.52608 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52881 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65787 0.00000 0.00000 0.00001 0.00001 -2.65786 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 0.00000 0.00000 0.01340 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91760 0.00000 0.00000 0.00000 0.00000 0.91760 D31 3.03481 0.00000 0.00000 0.00000 0.00000 3.03481 D32 -1.13500 -0.00000 0.00000 0.00000 0.00000 -1.13500 D33 3.04759 0.00000 0.00000 0.00000 0.00000 3.04759 D34 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D35 0.99499 -0.00000 0.00000 -0.00000 -0.00000 0.99499 D36 -1.14696 0.00000 0.00000 -0.00000 -0.00000 -1.14696 D37 0.97025 -0.00000 0.00000 -0.00000 -0.00000 0.97025 D38 3.08363 -0.00000 0.00000 -0.00000 -0.00000 3.08363 D39 -1.05004 -0.00000 0.00000 0.00000 0.00000 -1.05004 D40 1.07829 0.00000 0.00000 0.00000 0.00000 1.07829 D41 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D42 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D43 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 D44 1.03056 -0.00000 0.00000 0.00000 0.00000 1.03056 D45 1.01531 0.00000 0.00000 0.00000 0.00000 1.01531 D46 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D47 -1.07532 0.00000 0.00000 0.00000 0.00000 -1.07532 D48 -0.01421 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D49 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D50 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 D51 -1.05777 0.00000 0.00000 -0.00000 -0.00000 -1.05777 D52 -2.11310 -0.00000 0.00000 -0.00000 -0.00000 -2.11311 D53 1.04502 -0.00000 0.00000 -0.00000 -0.00000 1.04502 D54 1.00569 0.00000 0.00000 -0.00000 -0.00000 1.00569 D55 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D56 -1.09039 0.00000 0.00000 -0.00000 -0.00000 -1.09039 D57 -1.13213 -0.00000 0.00000 -0.00000 -0.00000 -1.13213 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96334 D59 3.05497 0.00000 0.00000 -0.00000 -0.00000 3.05497 D60 3.08518 -0.00000 0.00000 -0.00000 -0.00000 3.08517 D61 -1.10253 -0.00000 0.00000 -0.00000 -0.00000 -1.10253 D62 0.98910 -0.00000 0.00000 -0.00000 -0.00000 0.98909 D63 2.36195 -0.00000 0.00000 -0.00001 -0.00001 2.36194 D64 -0.80657 -0.00000 0.00000 -0.00000 -0.00000 -0.80658 D65 -1.77276 -0.00000 0.00000 -0.00001 -0.00001 -1.77277 D66 1.34190 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-0.00000 0.01420 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D105 -0.01288 -0.00000 0.00000 0.00000 0.00000 -0.01288 D106 3.12577 -0.00000 0.00000 -0.00000 -0.00000 3.12577 D107 -3.13845 -0.00000 0.00000 0.00000 0.00000 -3.13845 D108 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D109 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D110 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D113 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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 0.000018 0.000004 NO Predicted change in Energy=-1.011383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003628 10.810983 2.800686 3 9 0 2.378695 9.373299 -0.043534 4 8 0 1.081969 8.428586 4.470359 5 7 0 1.113419 11.198616 5.093703 6 7 0 2.112954 10.926788 5.956967 7 7 0 2.706316 12.604637 4.562067 8 7 0 -0.487938 7.381307 6.489930 9 7 0 3.762715 4.214036 11.975185 10 6 0 3.041594 11.794655 5.598153 11 6 0 1.484706 12.195796 4.270875 12 6 0 -0.111033 10.433427 5.112743 13 6 0 -0.055893 9.193764 4.179899 14 6 0 -1.351452 8.339799 4.376189 15 6 0 -1.360901 7.115036 3.454434 16 6 0 -1.473503 7.892410 5.806008 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979416 4.694989 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114465 6.364957 10.059892 22 6 0 0.815830 5.791435 10.910034 23 6 0 2.015228 5.285471 10.389867 24 6 0 2.268802 5.362912 9.014383 25 6 0 1.328912 5.935771 8.172654 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180773 9.295846 1.972501 28 6 0 1.292595 9.728454 0.660367 29 6 0 0.325421 10.512479 0.051788 30 6 0 -0.793235 10.871530 0.796051 31 6 0 -0.902960 10.438549 2.106961 32 1 0 3.993759 11.848195 6.108804 33 1 0 0.841409 12.589010 3.495946 34 1 0 0.910508 7.991733 5.326743 35 1 0 -2.211839 8.971954 4.139191 36 1 0 -2.733395 7.070421 8.955205 37 1 0 -1.028012 6.773340 10.479558 38 1 0 0.624591 5.739871 11.976440 39 1 0 3.197500 4.971859 8.612777 40 1 0 1.520077 5.989942 7.106782 41 1 0 1.956583 8.684928 2.416850 42 1 0 0.447562 10.832063 -0.976952 43 1 0 -1.582526 11.482806 0.372538 44 1 0 -0.939807 11.085913 4.832632 45 1 0 -0.256300 10.108682 6.144615 46 1 0 -0.477077 6.499357 3.636590 47 1 0 -2.252737 6.509387 3.634591 48 1 0 -1.361422 7.422660 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437623 3.888980 5.596777 2.839473 0.000000 6 N 5.918182 5.188619 6.204028 3.084468 1.348401 7 N 7.623475 5.338841 5.635640 4.481775 2.190172 8 N 2.553851 5.260277 7.407548 2.764067 4.368711 9 N 9.343693 12.686285 13.152304 9.015056 10.156668 10 C 7.200602 5.852153 6.175033 4.054931 2.080286 11 C 6.592668 4.030835 5.232574 3.793924 1.345090 12 C 4.083416 3.011656 5.823212 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713132 3.807953 5.596437 2.953833 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328847 9.522846 4.978924 5.913609 18 C 2.540977 6.344312 8.776017 4.075627 5.330348 19 C 8.184336 11.569828 12.251692 7.980684 9.156941 20 C 3.980199 7.628675 9.475721 4.753255 6.040093 21 C 4.696307 8.719642 10.832598 6.077244 7.038110 22 C 6.070203 9.945186 11.629830 6.963822 7.947067 23 C 6.760149 10.211668 11.211526 6.766884 7.989236 24 C 6.292574 9.302965 9.906621 5.608483 7.124751 25 C 4.977725 7.983205 8.967965 4.470134 6.101140 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656087 28 C 7.587223 4.076508 1.342097 4.031136 4.674179 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917966 2.342494 3.607040 4.794257 4.712975 31 C 5.597730 1.353304 4.065543 3.683144 3.682950 32 H 7.984181 6.927344 6.825306 4.780873 3.122297 33 H 6.780868 3.426222 5.023143 4.279775 2.135419 34 H 4.107565 4.777167 5.736216 0.976541 3.221735 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238955 10.602547 6.042802 6.837482 37 H 4.420318 8.730375 11.362257 6.580450 7.292202 38 H 6.767613 10.808246 12.679056 7.986216 8.798234 39 H 7.118221 9.743075 9.745503 5.795176 7.449817 40 H 4.921005 7.362160 7.956843 3.617962 5.598941 41 H 6.556374 4.511176 2.589502 2.246678 3.767638 42 H 8.866000 4.503258 2.593942 5.987685 6.118054 43 H 7.358193 2.554325 4.507151 5.763674 5.444106 44 H 4.150878 2.310001 6.141864 3.358601 2.072824 45 H 3.490234 3.837738 6.765883 2.723383 2.041691 46 H 4.206343 4.649646 5.473416 2.616814 5.170675 47 H 3.463876 4.388756 6.571206 3.937270 5.953896 48 H 4.608626 3.471173 4.877814 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418962 0.000000 9 N 9.165243 11.245998 7.628085 0.000000 10 C 1.320725 1.357187 5.721057 9.932387 0.000000 11 C 2.201814 1.320710 5.656397 11.324937 2.084822 12 C 2.429452 3.599285 3.369590 10.038917 3.468086 13 C 3.296246 4.405667 2.967811 10.007294 4.286083 14 C 4.603637 5.889726 2.476340 10.045962 5.720845 15 C 5.732346 6.921331 3.169732 10.357144 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012180 8.027270 2.305312 7.756419 7.328321 18 C 5.224957 7.352868 1.377459 6.859067 6.529220 19 C 8.230970 10.370668 6.482976 1.162281 9.083448 20 C 5.612497 7.850213 2.461055 5.390268 6.832290 21 C 6.527303 8.781600 3.730560 4.829838 7.703859 22 C 7.251707 9.502123 4.874918 3.508114 8.319180 23 C 7.175277 9.381420 5.086047 2.591315 8.147602 24 C 6.350495 8.512174 4.248105 3.509706 7.323602 25 C 5.516723 7.707616 2.867417 4.831874 6.624790 26 C 4.029904 4.367322 4.424534 11.343385 4.657590 27 C 4.405100 4.470037 5.182395 11.512815 4.780382 28 C 5.492082 5.049187 6.531707 12.827134 5.631156 29 C 6.183694 5.512567 7.205238 13.915917 6.307435 30 C 5.923179 5.425255 6.685441 13.785932 6.214359 31 C 4.914943 4.873023 5.359981 12.565625 5.439389 32 H 2.099874 2.149909 6.339080 9.630585 1.081780 33 H 3.230547 2.148194 6.152338 12.270766 3.145010 34 H 3.233822 5.008846 1.918665 8.161363 4.367769 35 H 5.082275 6.128903 3.320838 10.942388 6.139606 36 H 6.880995 8.917267 3.349076 7.712241 8.181606 37 H 6.897145 9.108563 4.071662 5.633649 8.099592 38 H 8.084144 10.316565 5.833852 3.489413 9.120573 39 H 6.609898 8.654988 4.888187 3.492785 7.460751 40 H 5.103530 7.185883 2.519628 5.646646 6.187541 41 H 4.193187 4.530802 4.925961 10.705734 4.579120 42 H 7.131742 6.238968 8.278720 14.917988 7.133555 43 H 6.719493 6.099576 7.445999 14.697892 6.984755 44 H 3.257115 3.959033 4.083494 10.970527 4.115810 45 H 2.513538 4.184656 2.758889 9.213842 3.743959 46 H 5.629791 6.947297 2.986553 9.629677 6.653491 47 H 6.630694 7.912299 3.468100 10.536593 7.734311 48 H 6.079512 6.931706 4.176625 11.319176 6.977932 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564051 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204850 4.782261 4.812765 3.912265 4.670030 18 C 6.663248 4.379510 4.266000 3.667915 4.343605 19 C 10.363286 8.961943 8.923797 8.915193 9.256439 20 C 7.376892 5.359674 5.278812 4.930374 5.474305 21 C 8.370708 6.405213 6.525327 6.142851 6.763749 22 C 9.248874 7.484367 7.591473 7.340463 7.878836 23 C 9.245329 7.672710 7.624172 7.538420 7.927533 24 C 8.354877 6.826165 6.591803 6.594008 6.867148 25 C 7.378080 5.627203 5.336131 5.232289 5.557640 26 C 3.298289 2.514117 1.523572 2.534599 2.995492 27 C 3.712763 3.581057 2.532266 3.619932 3.662262 28 C 4.377265 4.721314 3.806760 4.767251 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392171 3.848247 4.420255 4.636862 31 C 3.670340 3.108360 2.562048 3.123347 3.615402 32 H 3.129561 4.454550 5.212136 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862021 5.900532 34 H 4.372494 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124333 5.740306 5.872065 4.948583 5.669586 37 H 8.617686 6.560472 6.818296 6.309478 7.041302 38 H 10.089326 8.347512 8.554442 8.272133 8.857643 39 H 8.600642 7.281851 6.932493 7.069983 7.209766 40 H 6.823213 5.136270 4.616795 4.606912 4.785971 41 H 3.998283 3.821011 2.723475 3.860209 3.814032 42 H 5.520429 6.128240 5.434208 6.172840 6.060034 43 H 5.011318 5.073069 4.697481 5.095205 5.350198 44 H 2.725009 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217810 2.780720 2.167663 1.092422 47 H 6.834367 4.708494 3.511319 2.170873 1.092995 48 H 5.861868 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607884 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227988 0.000000 21 C 4.719706 3.026446 2.501540 3.716229 1.402183 22 C 5.975469 4.403747 3.772427 2.451217 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288322 6.759535 27 C 4.869352 7.232395 6.549339 10.522919 7.366381 28 C 6.123722 8.524807 7.901938 11.858101 8.746118 29 C 6.573579 8.983548 8.547985 12.907237 9.543143 30 C 5.868355 8.212472 7.959488 12.726232 9.090405 31 C 4.526731 6.850620 6.606917 11.485191 7.761880 32 H 6.755062 7.924995 7.037813 8.875333 7.129686 33 H 5.723045 7.621148 7.213002 11.279480 8.074444 34 H 2.433736 4.182066 3.166855 7.099149 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581932 2.162282 38 H 6.863647 5.067403 4.646853 2.672974 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032561 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050519 9.624705 13.925184 10.613749 43 H 6.513480 8.772833 8.661210 13.620060 9.866841 44 H 3.380939 5.136976 5.004844 9.877476 6.125021 45 H 2.551097 3.918042 3.530342 8.123072 4.475486 46 H 2.764025 4.794099 4.184391 8.566089 5.079599 47 H 2.689797 4.480957 4.392636 9.427235 5.577712 48 H 3.434260 5.704088 5.399931 10.234572 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033061 9.074295 9.028005 7.919017 6.708081 27 C 8.699061 9.606955 9.361169 8.138789 7.053648 28 C 10.081865 10.990136 10.720329 9.476313 8.415475 29 C 10.842398 11.850328 11.706961 10.517741 9.375591 30 C 10.324179 11.431934 11.451324 10.356733 9.125760 31 C 8.970229 10.101684 10.182170 9.139730 7.877113 32 H 7.909140 8.356756 8.081549 7.312780 6.805706 33 H 9.096038 10.058647 10.111660 9.203645 8.147075 34 H 5.108784 6.001951 5.846322 4.728039 3.535711 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928618 4.249019 5.271975 5.285931 4.289773 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251521 9.044766 8.667684 7.393289 6.409455 42 H 11.919851 12.916811 12.744679 11.534960 10.414689 43 H 11.054068 12.214035 12.316561 11.267978 10.004393 44 H 7.091746 8.249156 8.559218 7.780421 6.544218 45 H 5.418948 6.518996 6.815084 6.093771 4.902961 46 H 6.434933 7.421304 7.300127 6.144267 4.914784 47 H 6.773297 7.928659 8.083764 7.120455 5.809584 48 H 7.826725 8.928721 8.928241 7.816232 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629538 5.615726 6.440112 7.206128 7.217654 33 H 3.136287 3.644308 4.053006 4.054682 3.593220 34 H 3.193806 3.608974 4.993721 5.875512 5.632330 35 H 2.760740 4.038473 4.995555 5.051512 4.098465 36 H 7.294989 8.308513 9.595731 10.023719 9.207847 37 H 8.336883 9.143948 10.513535 11.160256 10.517632 38 H 10.053580 10.631703 12.017010 12.847748 12.383265 39 H 8.141686 8.176633 9.460162 10.594236 10.575126 40 H 5.886802 6.115961 7.455500 8.464838 8.307024 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044926 45 H 3.459633 4.486916 5.711446 6.133840 5.429306 46 H 3.321230 3.652124 4.734628 5.440584 5.223458 47 H 4.004872 4.723969 5.637178 5.958869 5.405159 48 H 2.663115 3.187380 3.925212 4.234872 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479175 0.000000 33 H 3.097835 4.160907 0.000000 34 H 4.431995 4.999035 4.948893 0.000000 35 H 2.827371 7.117695 4.776942 3.481403 0.000000 36 H 7.848135 8.728328 8.546200 5.224230 5.204021 37 H 9.140557 8.371130 9.278339 5.638602 6.814367 38 H 11.037102 9.115485 10.903049 7.026457 8.939472 39 H 9.435260 7.361243 9.473865 5.014777 8.079275 40 H 7.117544 6.436939 7.552908 2.747231 5.623716 41 H 3.368710 5.271325 4.201180 3.168954 4.519357 42 H 3.389584 7.988491 4.821701 6.929529 6.058659 43 H 2.135534 8.008322 4.105463 6.553393 4.570349 44 H 2.801735 5.152646 2.686774 3.638923 2.562762 45 H 4.102393 4.592406 3.791099 2.551828 3.022913 46 H 4.247161 7.396639 6.232339 2.647488 3.061983 47 H 4.426496 8.581567 6.823105 3.881604 2.514066 48 H 3.065147 7.872421 5.721179 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306564 0.000000 38 H 4.708959 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761945 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807339 10.091250 7.329138 5.426689 42 H 11.086757 12.243454 13.919488 11.570093 9.483838 43 H 9.718838 11.164157 13.134048 11.538745 9.227554 44 H 6.027996 7.105901 9.058780 8.293881 6.098500 45 H 4.823530 5.523746 7.339800 6.663896 4.587516 46 H 5.805579 6.870575 8.446514 6.371672 4.036132 47 H 5.371659 6.958677 8.857630 7.539987 5.153645 48 H 6.700755 8.106611 9.918254 8.081821 5.696863 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978336 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396254 6.058945 4.762470 4.400699 47 H 4.892264 6.873389 5.985404 4.909549 4.820881 48 H 3.550014 5.132248 4.546222 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724276 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900227411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000016 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3186 450. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000000078 -0.000000463 2 9 0.000000166 0.000000561 0.000000305 3 9 0.000000296 0.000000935 0.000000236 4 8 0.000000050 0.000000226 0.000000124 5 7 0.000000270 0.000000133 0.000000530 6 7 0.000000002 -0.000000173 0.000000305 7 7 0.000000249 0.000000109 0.000000861 8 7 -0.000000197 -0.000000176 -0.000000169 9 7 -0.000000392 -0.000001285 -0.000000643 10 6 0.000000087 0.000000003 0.000000934 11 6 0.000000066 0.000000108 0.000000671 12 6 -0.000000195 0.000000123 0.000000410 13 6 -0.000000067 0.000000116 0.000000026 14 6 -0.000000072 0.000000397 -0.000000095 15 6 0.000000126 0.000000383 -0.000000360 16 6 0.000000153 -0.000000023 -0.000000096 17 6 -0.000000142 -0.000000498 -0.000000186 18 6 0.000000043 -0.000000290 -0.000000704 19 6 -0.000000265 -0.000001200 -0.000000463 20 6 -0.000000187 -0.000000637 -0.000000343 21 6 -0.000000269 -0.000000845 -0.000000334 22 6 -0.000000479 -0.000000963 -0.000000415 23 6 -0.000000269 -0.000000949 -0.000000644 24 6 -0.000000145 -0.000000720 -0.000000541 25 6 -0.000000213 -0.000000501 -0.000000480 26 6 0.000000109 0.000000512 0.000000289 27 6 0.000000107 0.000000668 0.000000216 28 6 0.000000308 0.000000841 0.000000346 29 6 0.000000217 0.000001009 0.000000360 30 6 0.000000257 0.000000914 0.000000332 31 6 0.000000321 0.000000599 0.000000420 32 1 0.000000070 -0.000000205 0.000000769 33 1 0.000000190 0.000000313 0.000000762 34 1 0.000000055 0.000000028 -0.000000213 35 1 0.000000033 0.000000225 -0.000000006 36 1 -0.000000236 -0.000000551 -0.000000393 37 1 -0.000000269 -0.000000918 -0.000000391 38 1 -0.000000368 -0.000001224 -0.000000481 39 1 -0.000000217 -0.000000640 -0.000000546 40 1 -0.000000138 -0.000000311 -0.000000387 41 1 0.000000182 0.000000483 0.000000075 42 1 0.000000335 0.000001186 0.000000421 43 1 0.000000313 0.000000982 0.000000461 44 1 0.000000077 0.000000140 0.000000445 45 1 0.000000067 -0.000000156 0.000000203 46 1 -0.000000007 0.000000329 -0.000000419 47 1 0.000000026 0.000000412 -0.000000476 48 1 0.000000101 0.000000609 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000463 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 0.000000053 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= -2.50D-11 DEPred=-1.01D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.40914750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64907 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A24 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A25 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.92581 0.00000 0.00000 0.00000 0.00000 1.92582 A27 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A28 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A31 1.90358 -0.00000 0.00000 -0.00000 -0.00000 1.90358 A32 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89051 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89692 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A39 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 A40 2.14240 -0.00000 0.00000 -0.00000 -0.00000 2.14240 A41 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A42 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A43 2.10693 -0.00000 0.00000 -0.00000 -0.00000 2.10693 A44 2.24846 0.00000 0.00000 0.00000 0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A47 2.20489 -0.00000 0.00000 -0.00000 -0.00000 2.20489 A48 2.11533 0.00000 0.00000 0.00000 0.00000 2.11533 A49 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07497 A51 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A54 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A55 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A56 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A57 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A61 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A64 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A67 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 A69 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A70 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A73 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 A74 2.13646 -0.00000 0.00000 -0.00000 -0.00000 2.13646 A75 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.12036 -0.00000 0.00000 -0.00000 -0.00000 2.12036 A78 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A79 2.11994 -0.00000 0.00000 0.00000 0.00000 2.11994 A80 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A81 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A82 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 A83 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14260 -0.00000 0.00000 -0.00000 -0.00000 3.14260 D1 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D2 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D3 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D4 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D5 1.26393 0.00000 0.00000 0.00000 0.00000 1.26394 D6 -0.84227 -0.00000 0.00000 0.00000 0.00000 -0.84227 D7 -2.94065 -0.00000 0.00000 0.00000 0.00000 -2.94064 D8 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D9 3.10976 0.00000 0.00000 0.00001 0.00001 3.10976 D10 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D11 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-0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.105258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974931 6.691585 2 9 0 -2.003625 10.810994 2.800689 3 9 0 2.378683 9.373283 -0.043540 4 8 0 1.081967 8.428589 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112953 10.926790 5.956974 7 7 0 2.706333 12.604623 4.562063 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762718 4.214044 11.975188 10 6 0 3.041600 11.794651 5.598161 11 6 0 1.484724 12.195784 4.270865 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193766 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806010 17 6 0 -2.183346 7.278046 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694995 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114480 6.364927 10.059889 22 6 0 0.815817 5.791407 10.910031 23 6 0 2.015230 5.285475 10.389869 24 6 0 2.268819 5.362946 9.014390 25 6 0 1.328928 5.935803 8.172660 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972497 28 6 0 1.292587 9.728445 0.660363 29 6 0 0.325415 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993760 11.848193 6.108819 33 1 0 0.841435 12.588991 3.495926 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971960 4.139197 36 1 0 -2.733398 7.070413 8.955202 37 1 0 -1.028039 6.773285 10.479552 38 1 0 0.624565 5.739820 11.976434 39 1 0 3.197529 4.971917 8.612786 40 1 0 1.520104 5.989997 7.106791 41 1 0 1.956574 8.684918 2.416845 42 1 0 0.447555 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372539 44 1 0 -0.939802 11.085920 4.832633 45 1 0 -0.256295 10.108685 6.144613 46 1 0 -0.477088 6.499358 3.636592 47 1 0 -2.252748 6.509397 3.634595 48 1 0 -1.361430 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637521 4.240816 4.790531 0.000000 5 N 5.437632 3.888979 5.596779 2.839469 0.000000 6 N 5.918186 5.188619 6.204045 3.084473 1.348401 7 N 7.623484 5.338844 5.635646 4.481768 2.190172 8 N 2.553851 5.260278 7.407544 2.764067 4.368707 9 N 9.343695 12.686288 13.152306 9.015060 10.156665 10 C 7.200607 5.852156 6.175053 4.054933 2.080287 11 C 6.592680 4.030836 5.232568 3.793912 1.345090 12 C 4.083425 3.011653 5.823214 2.419771 1.444009 13 C 4.031019 2.882932 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875035 2.436860 3.842297 15 C 3.713124 3.807956 5.596432 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980687 9.156939 20 C 3.980199 7.628679 9.475720 4.753257 6.040095 21 C 4.696307 8.719654 10.832606 6.077257 7.038132 22 C 6.070203 9.945196 11.629838 6.963833 7.947085 23 C 6.760150 10.211670 11.211526 6.766887 7.989234 24 C 6.292576 9.302960 9.906612 5.608477 7.124728 25 C 4.977727 7.983199 8.967954 4.470125 6.101115 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417997 3.622421 2.346361 2.645976 3.656089 28 C 7.587221 4.076508 1.342097 4.031134 4.674181 29 C 7.832238 3.615248 2.350053 4.943554 5.149044 30 C 6.917968 2.342494 3.607040 4.794256 4.712976 31 C 5.597733 1.353304 4.065544 3.683143 3.682949 32 H 7.984184 6.927347 6.825334 4.780878 3.122297 33 H 6.780884 3.426222 5.023119 4.279757 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284075 6.223284 3.354712 4.114179 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420316 8.730395 11.362272 6.580469 7.292243 38 H 6.767612 10.808260 12.679069 7.986231 8.798264 39 H 7.118224 9.743063 9.745487 5.795161 7.449778 40 H 4.921008 7.362146 7.956823 3.617938 5.598893 41 H 6.556371 4.511176 2.589501 2.246677 3.767640 42 H 8.865999 4.503258 2.593942 5.987684 6.118057 43 H 7.358196 2.554325 4.507151 5.763672 5.444106 44 H 4.150889 2.310000 6.141867 3.358601 2.072825 45 H 3.490244 3.837737 6.765883 2.723381 2.041690 46 H 4.206333 4.649650 5.473413 2.616820 5.170677 47 H 3.463863 4.388758 6.571200 3.937273 5.953895 48 H 4.608619 3.471176 4.877807 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429342 6.418956 0.000000 9 N 9.165238 11.245986 7.628086 0.000000 10 C 1.320725 1.357187 5.721051 9.932376 0.000000 11 C 2.201813 1.320710 5.656392 11.324930 2.084822 12 C 2.429451 3.599286 3.369589 10.038918 3.468087 13 C 3.296251 4.405667 2.967811 10.007297 4.286087 14 C 4.603638 5.889726 2.476341 10.045965 5.720847 15 C 5.732351 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012183 8.027278 2.305312 7.756420 7.328324 18 C 5.224955 7.352868 1.377458 6.859068 6.529217 19 C 8.230966 10.370657 6.482977 1.162281 9.083438 20 C 5.612495 7.850210 2.461056 5.390269 6.832286 21 C 6.527324 8.781622 3.730563 4.829838 7.703879 22 C 7.251724 9.502140 4.874921 3.508114 8.319196 23 C 7.175273 9.381411 5.086049 2.591316 8.147593 24 C 6.350468 8.512139 4.248105 3.509707 7.323567 25 C 5.516694 7.707582 2.867415 4.831875 6.624756 26 C 4.029912 4.367323 4.424533 11.343387 4.657599 27 C 4.405114 4.470040 5.182393 11.512817 4.780397 28 C 5.492096 5.049192 6.531704 12.827137 5.631172 29 C 6.183705 5.512574 7.205237 13.915920 6.307450 30 C 5.923186 5.425260 6.685441 13.785935 6.214369 31 C 4.914948 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630571 1.081780 33 H 3.230546 2.148194 6.152333 12.270759 3.145011 34 H 3.233824 5.008838 1.918665 8.161367 4.367767 35 H 5.082276 6.128907 3.320838 10.942390 6.139610 36 H 6.880998 8.917277 3.349076 7.712242 8.181610 37 H 6.897184 9.108607 4.071667 5.633649 8.099633 38 H 8.084174 10.316598 5.833856 3.489412 9.120604 39 H 6.609853 8.654931 4.888185 3.492787 7.460696 40 H 5.103477 7.185824 2.519624 5.646647 6.187481 41 H 4.193204 4.530805 4.925957 10.705737 4.579137 42 H 7.131754 6.238976 8.278719 14.917991 7.133571 43 H 6.719498 6.099582 7.446000 14.697895 6.984763 44 H 3.257113 3.959037 4.083495 10.970528 4.115810 45 H 2.513531 4.184655 2.758887 9.213841 3.743955 46 H 5.629800 6.947297 2.986555 9.629684 6.653499 47 H 6.630698 7.912298 3.468104 10.536602 7.734314 48 H 6.079517 6.931705 4.176627 11.319182 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375484 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204861 4.782269 4.812767 3.912264 4.670024 18 C 6.663250 4.379514 4.266001 3.667915 4.343603 19 C 10.363279 8.961945 8.923800 8.915195 9.256444 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370731 6.405233 6.525339 6.142854 6.763746 22 C 9.248892 7.484384 7.591483 7.340467 7.878835 23 C 9.245324 7.672712 7.624174 7.538422 7.927538 24 C 8.354849 6.826152 6.591797 6.594008 6.867157 25 C 7.378051 5.627187 5.336123 5.232289 5.557649 26 C 3.298284 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581058 2.532266 3.619929 3.662259 28 C 4.377259 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615404 32 H 3.129562 4.454551 5.212142 6.624357 7.623710 33 H 1.081186 2.857922 3.577788 4.862018 5.900522 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124346 5.740314 5.872067 4.948581 5.669580 37 H 8.617730 6.560505 6.818316 6.309484 7.041296 38 H 10.089358 8.347537 8.554458 8.272138 8.857640 39 H 8.600594 7.281827 6.932479 7.069982 7.209778 40 H 6.823160 5.136238 4.616775 4.606910 4.785985 41 H 3.998276 3.821013 2.723475 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011317 5.073068 4.697480 5.095206 5.350198 44 H 2.725015 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217813 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716229 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288324 6.759536 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123720 8.524806 7.901936 11.858103 8.746118 29 C 6.573578 8.983548 8.547984 12.907240 9.543144 30 C 5.868356 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924996 7.037809 8.875320 7.129679 33 H 5.723046 7.621161 7.213006 11.279474 8.074445 34 H 2.433736 4.182068 3.166857 7.099152 3.777697 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067400 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407104 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886710 7.129844 6.270820 9.758838 6.901161 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380943 5.136986 5.004848 9.877477 6.125025 45 H 2.551098 3.918053 3.530346 8.123072 4.475488 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427243 5.577715 48 H 3.434259 5.704083 5.399929 10.234576 6.522098 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033071 9.074304 9.028007 7.919010 6.708073 27 C 8.699070 9.606964 9.361170 8.138781 7.053639 28 C 10.081873 10.990144 10.720330 9.476305 8.415465 29 C 10.842407 11.850337 11.706962 10.517734 9.375583 30 C 10.324190 11.431943 11.451326 10.356727 9.125753 31 C 8.970239 10.101694 10.182172 9.139724 7.877106 32 H 7.909158 8.356771 8.081537 7.312741 6.805668 33 H 9.096062 10.058666 10.111656 9.203618 8.147049 34 H 5.108796 6.001962 5.846326 4.728033 3.535702 35 H 6.800746 8.070120 8.398167 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158140 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044775 8.667685 7.393280 6.409445 42 H 11.919860 12.916820 12.744680 11.534953 10.414681 43 H 11.054079 12.214045 12.316564 11.267972 10.004387 44 H 7.091765 8.249172 8.559220 7.780409 6.544205 45 H 5.418969 6.519013 6.815085 6.093755 4.902943 46 H 6.434928 7.421302 7.300131 6.144277 4.914794 47 H 6.773291 7.928655 8.083771 7.120471 5.809599 48 H 7.826723 8.928721 8.928244 7.816239 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615746 6.440135 7.206147 7.217667 33 H 3.136271 3.644286 4.052984 4.054665 3.593208 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098468 36 H 7.294990 8.308511 9.595730 10.023719 9.207849 37 H 8.336901 9.143964 10.513550 11.160273 10.517650 38 H 10.053594 10.631716 12.017023 12.847762 12.383280 39 H 8.141673 8.176617 9.460147 10.594222 10.575113 40 H 5.886783 6.115940 7.455481 8.464821 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737177 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321232 3.652123 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187376 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097825 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848138 8.728329 8.546217 5.224233 5.204019 37 H 9.140575 8.371168 9.278384 5.638621 6.814372 38 H 11.037116 9.115515 10.903082 7.026472 8.939476 39 H 9.435247 7.361182 9.473819 5.014764 8.079272 40 H 7.117528 6.436877 7.552858 2.747206 5.623712 41 H 3.368710 5.271348 4.201159 3.168951 4.519356 42 H 3.389585 7.988512 4.821684 6.929527 6.058660 43 H 2.135534 8.008333 4.105456 6.553392 4.570353 44 H 2.801736 5.152645 2.686785 3.638924 2.562765 45 H 4.102392 4.592399 3.791104 2.551827 3.022913 46 H 4.247164 7.396649 6.232328 2.647492 3.061983 47 H 4.426496 8.581572 6.823097 3.881607 2.514063 48 H 3.065148 7.872429 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761953 4.299080 4.957620 2.473512 0.000000 41 H 8.206861 8.807355 10.091264 7.329122 5.426666 42 H 11.086757 12.243471 13.919502 11.570079 9.483821 43 H 9.718841 11.164175 13.134063 11.538732 9.227540 44 H 6.028006 7.105934 9.058804 8.293859 6.098472 45 H 4.823541 5.523783 7.339826 6.663870 4.587480 46 H 5.805570 6.870566 8.446509 6.371687 4.036150 47 H 5.371650 6.958663 8.857622 7.540010 5.153672 48 H 6.700749 8.106607 9.918252 8.081831 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396253 6.058947 4.762475 4.400700 47 H 4.892259 6.873384 5.985404 4.909550 4.820881 48 H 3.550008 5.132244 4.546222 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899205779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000017 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2803 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1481. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000000225 -0.000000006 2 9 0.000000175 0.000000537 0.000000340 3 9 0.000000226 0.000001001 0.000000271 4 8 0.000000067 0.000000131 -0.000000140 5 7 -0.000000121 -0.000000038 0.000000499 6 7 0.000000085 -0.000000109 0.000000783 7 7 0.000000007 0.000000074 0.000000884 8 7 0.000000134 -0.000000202 -0.000000292 9 7 -0.000000436 -0.000001269 -0.000000671 10 6 0.000000073 -0.000000149 0.000000477 11 6 0.000000272 0.000000308 0.000000783 12 6 0.000000298 0.000000022 0.000000239 13 6 0.000000224 0.000000371 0.000000188 14 6 0.000000180 0.000000068 -0.000000155 15 6 -0.000000015 0.000000442 -0.000000309 16 6 -0.000000331 0.000000023 -0.000000327 17 6 -0.000000141 -0.000000336 -0.000000505 18 6 -0.000000380 -0.000000498 0.000000091 19 6 -0.000000252 -0.000001184 -0.000000539 20 6 -0.000000204 -0.000000541 -0.000000437 21 6 -0.000000265 -0.000000814 -0.000000537 22 6 -0.000000276 -0.000001010 -0.000000523 23 6 -0.000000382 -0.000000924 -0.000000452 24 6 -0.000000309 -0.000000679 -0.000000579 25 6 -0.000000199 -0.000000528 -0.000000393 26 6 0.000000181 0.000000505 0.000000117 27 6 0.000000266 0.000000576 0.000000122 28 6 0.000000179 0.000000890 0.000000172 29 6 0.000000371 0.000000982 0.000000387 30 6 0.000000288 0.000000862 0.000000417 31 6 0.000000054 0.000000712 0.000000158 32 1 0.000000024 -0.000000219 0.000000783 33 1 0.000000181 0.000000381 0.000000786 34 1 -0.000000091 -0.000000035 0.000000121 35 1 0.000000100 0.000000395 -0.000000055 36 1 -0.000000133 -0.000000582 -0.000000455 37 1 -0.000000247 -0.000000874 -0.000000377 38 1 -0.000000341 -0.000001200 -0.000000492 39 1 -0.000000212 -0.000000682 -0.000000508 40 1 -0.000000126 -0.000000363 -0.000000446 41 1 0.000000101 0.000000558 0.000000135 42 1 0.000000353 0.000001182 0.000000448 43 1 0.000000290 0.000000987 0.000000461 44 1 0.000000091 0.000000161 0.000000392 45 1 -0.000000046 -0.000000085 0.000000345 46 1 0.000000079 0.000000381 -0.000000399 47 1 0.000000037 0.000000390 -0.000000496 48 1 0.000000120 0.000000609 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000058 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.82D-12 DEPred=-1.11D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.49845705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 0.00000 0.00000 0.00000 0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -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 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.401653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974937 6.691587 2 9 0 -2.003628 10.810982 2.800686 3 9 0 2.378696 9.373301 -0.043533 4 8 0 1.081969 8.428586 4.470360 5 7 0 1.113418 11.198616 5.093704 6 7 0 2.112953 10.926788 5.956967 7 7 0 2.706313 12.604639 4.562067 8 7 0 -0.487938 7.381307 6.489930 9 7 0 3.762715 4.214034 11.975184 10 6 0 3.041593 11.794656 5.598153 11 6 0 1.484703 12.195797 4.270876 12 6 0 -0.111033 10.433427 5.112743 13 6 0 -0.055893 9.193763 4.179899 14 6 0 -1.351451 8.339798 4.376189 15 6 0 -1.360900 7.115035 3.454434 16 6 0 -1.473503 7.892410 5.806008 17 6 0 -2.183344 7.278054 8.048582 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979415 4.694988 11.263831 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114463 6.364961 10.059893 22 6 0 0.815832 5.791439 10.910035 23 6 0 2.015228 5.285470 10.389867 24 6 0 2.268800 5.362907 9.014382 25 6 0 1.328910 5.935766 8.172653 26 6 0 0.064173 9.648491 2.730734 27 6 0 1.180774 9.295847 1.972501 28 6 0 1.292597 9.728455 0.660368 29 6 0 0.325422 10.512479 0.051788 30 6 0 -0.793235 10.871529 0.796051 31 6 0 -0.902960 10.438549 2.106960 32 1 0 3.993758 11.848196 6.108803 33 1 0 0.841405 12.589011 3.495948 34 1 0 0.910508 7.991733 5.326744 35 1 0 -2.211838 8.971953 4.139191 36 1 0 -2.733394 7.070423 8.955206 37 1 0 -1.028008 6.773349 10.479559 38 1 0 0.624594 5.739878 11.976441 39 1 0 3.197496 4.971849 8.612775 40 1 0 1.520073 5.989934 7.106781 41 1 0 1.956584 8.684929 2.416851 42 1 0 0.447563 10.832064 -0.976952 43 1 0 -1.582526 11.482805 0.372538 44 1 0 -0.939808 11.085912 4.832632 45 1 0 -0.256301 10.108681 6.144615 46 1 0 -0.477075 6.499357 3.636590 47 1 0 -2.252735 6.509386 3.634591 48 1 0 -1.361420 7.422659 2.405874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.709638 5.418604 0.000000 4 O 4.637519 4.240817 4.790534 0.000000 5 N 5.437621 3.888980 5.596776 2.839474 0.000000 6 N 5.918181 5.188619 6.204026 3.084468 1.348401 7 N 7.623473 5.338841 5.635639 4.481776 2.190172 8 N 2.553851 5.260277 7.407548 2.764067 4.368711 9 N 9.343694 12.686286 13.152304 9.015056 10.156669 10 C 7.200601 5.852153 6.175031 4.054931 2.080286 11 C 6.592666 4.030835 5.232574 3.793925 1.345091 12 C 4.083414 3.011656 5.823212 2.419772 1.444008 13 C 4.031016 2.882932 4.878200 1.401639 2.494346 14 C 2.844879 3.002381 5.875038 2.436860 3.842297 15 C 3.713133 3.807953 5.596438 2.953833 5.048275 16 C 1.735386 4.222684 7.158883 2.932896 4.257997 17 C 1.713459 6.328847 9.522847 4.978923 5.913608 18 C 2.540977 6.344311 8.776017 4.075626 5.330347 19 C 8.184336 11.569828 12.251692 7.980684 9.156943 20 C 3.980198 7.628675 9.475721 4.753254 6.040093 21 C 4.696307 8.719640 10.832597 6.077243 7.038107 22 C 6.070203 9.945185 11.629829 6.963820 7.947064 23 C 6.760149 10.211668 11.211526 6.766884 7.989237 24 C 6.292574 9.302966 9.906622 5.608484 7.124754 25 C 4.977724 7.983206 8.967966 4.470135 6.101144 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.418000 3.622422 2.346361 2.645978 3.656087 28 C 7.587223 4.076509 1.342097 4.031136 4.674178 29 C 7.832239 3.615248 2.350053 4.943556 5.149042 30 C 6.917965 2.342494 3.607040 4.794258 4.712975 31 C 5.597730 1.353304 4.065543 3.683144 3.682950 32 H 7.984180 6.927344 6.825303 4.780873 3.122297 33 H 6.780866 3.426221 5.023145 4.279776 2.135419 34 H 4.107565 4.777167 5.736216 0.976541 3.221735 35 H 2.841473 2.284070 6.223284 3.354711 4.114177 36 H 2.448495 7.238954 10.602547 6.042801 6.837480 37 H 4.420318 8.730373 11.362255 6.580447 7.292196 38 H 6.767613 10.808244 12.679054 7.986213 8.798229 39 H 7.118221 9.743077 9.745506 5.795178 7.449823 40 H 4.921004 7.362162 7.956846 3.617966 5.598948 41 H 6.556374 4.511176 2.589502 2.246678 3.767637 42 H 8.866000 4.503258 2.593942 5.987685 6.118054 43 H 7.358192 2.554325 4.507150 5.763674 5.444106 44 H 4.150875 2.310001 6.141864 3.358601 2.072823 45 H 3.490232 3.837739 6.765883 2.723383 2.041691 46 H 4.206344 4.649646 5.473417 2.616814 5.170675 47 H 3.463878 4.388756 6.571207 3.937269 5.953896 48 H 4.608627 3.471173 4.877815 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429348 6.418963 0.000000 9 N 9.165245 11.246000 7.628085 0.000000 10 C 1.320725 1.357187 5.721058 9.932390 0.000000 11 C 2.201814 1.320710 5.656398 11.324939 2.084822 12 C 2.429452 3.599284 3.369590 10.038917 3.468086 13 C 3.296246 4.405667 2.967811 10.007294 4.286082 14 C 4.603637 5.889726 2.476340 10.045962 5.720845 15 C 5.732345 6.921331 3.169731 10.357143 6.773206 16 C 4.700309 6.420541 1.303961 8.888597 5.971333 17 C 6.012179 8.027269 2.305312 7.756419 7.328320 18 C 5.224957 7.352868 1.377459 6.859067 6.529220 19 C 8.230972 10.370670 6.482976 1.162281 9.083450 20 C 5.612498 7.850213 2.461055 5.390268 6.832291 21 C 6.527300 8.781597 3.730560 4.829838 7.703856 22 C 7.251704 9.502121 4.874918 3.508114 8.319178 23 C 7.175279 9.381422 5.086047 2.591316 8.147604 24 C 6.350500 8.512179 4.248105 3.509706 7.323607 25 C 5.516728 7.707621 2.867417 4.831874 6.624796 26 C 4.029903 4.367321 4.424534 11.343385 4.657590 27 C 4.405099 4.470037 5.182395 11.512815 4.780381 28 C 5.492080 5.049187 6.531707 12.827134 5.631154 29 C 6.183692 5.512566 7.205238 13.915917 6.307433 30 C 5.923178 5.425255 6.685441 13.785932 6.214358 31 C 4.914943 4.873023 5.359981 12.565625 5.439389 32 H 2.099874 2.149909 6.339082 9.630588 1.081780 33 H 3.230547 2.148194 6.152338 12.270767 3.145010 34 H 3.233822 5.008847 1.918665 8.161363 4.367769 35 H 5.082275 6.128903 3.320838 10.942389 6.139606 36 H 6.880993 8.917265 3.349076 7.712241 8.181605 37 H 6.897139 9.108556 4.071662 5.633650 8.099586 38 H 8.084140 10.316561 5.833852 3.489413 9.120569 39 H 6.609905 8.654996 4.888187 3.492785 7.460760 40 H 5.103539 7.185892 2.519629 5.646646 6.187550 41 H 4.193185 4.530802 4.925961 10.705734 4.579118 42 H 7.131741 6.238967 8.278720 14.917988 7.133553 43 H 6.719492 6.099575 7.445999 14.697892 6.984753 44 H 3.257115 3.959032 4.083494 10.970527 4.115810 45 H 2.513539 4.184656 2.758889 9.213842 3.743960 46 H 5.629790 6.947297 2.986553 9.629676 6.653491 47 H 6.630694 7.912299 3.468100 10.536592 7.734311 48 H 6.079511 6.931706 4.176624 11.319175 6.977931 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375488 1.552418 0.000000 14 C 4.787859 2.542524 1.564052 0.000000 15 C 5.880321 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965418 2.519398 1.503142 2.479292 17 C 7.204848 4.782259 4.812765 3.912266 4.670031 18 C 6.663247 4.379509 4.266000 3.667915 4.343605 19 C 10.363287 8.961944 8.923798 8.915193 9.256438 20 C 7.376892 5.359674 5.278812 4.930374 5.474304 21 C 8.370705 6.405210 6.525326 6.142850 6.763749 22 C 9.248871 7.484365 7.591471 7.340463 7.878836 23 C 9.245330 7.672710 7.624172 7.538419 7.927533 24 C 8.354881 6.826168 6.591804 6.594007 6.867146 25 C 7.378084 5.627205 5.336132 5.232289 5.557638 26 C 3.298290 2.514117 1.523572 2.534599 2.995492 27 C 3.712764 3.581057 2.532266 3.619932 3.662263 28 C 4.377266 4.721314 3.806760 4.767251 4.655943 29 C 4.688091 5.080355 4.350369 5.121805 5.095518 30 C 4.360860 4.392171 3.848247 4.420255 4.636862 31 C 3.670340 3.108360 2.562048 3.123347 3.615403 32 H 3.129561 4.454550 5.212135 6.624354 7.623703 33 H 1.081186 2.857921 3.577798 4.862022 5.900532 34 H 4.372495 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124331 5.740304 5.872064 4.948583 5.669587 37 H 8.617680 6.560467 6.818293 6.309477 7.041303 38 H 10.089322 8.347509 8.554440 8.272132 8.857644 39 H 8.600649 7.281855 6.932495 7.069983 7.209764 40 H 6.823221 5.136275 4.616798 4.606912 4.785968 41 H 3.998284 3.821010 2.723475 3.860210 3.814033 42 H 5.520428 6.128240 5.434208 6.172840 6.060035 43 H 5.011317 5.073069 4.697481 5.095205 5.350198 44 H 2.725008 1.091360 2.188057 2.814059 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058079 4.217809 2.780720 2.167663 1.092422 47 H 6.834368 4.708494 3.511319 2.170873 1.092995 48 H 5.861869 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534522 1.468902 4.227989 0.000000 21 C 4.719706 3.026446 2.501539 3.716230 1.402183 22 C 5.975468 4.403748 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941877 3.762266 2.451756 2.423512 25 C 4.157280 3.762055 2.485032 3.717402 1.401554 26 C 3.860774 6.240979 5.751540 10.288322 6.759535 27 C 4.869352 7.232395 6.549339 10.522919 7.366381 28 C 6.123722 8.524807 7.901938 11.858101 8.746118 29 C 6.573579 8.983548 8.547985 12.907237 9.543143 30 C 5.868355 8.212471 7.959488 12.726232 9.090405 31 C 4.526731 6.850619 6.606917 11.485191 7.761880 32 H 6.755062 7.924995 7.037814 8.875336 7.129687 33 H 5.723045 7.621146 7.213002 11.279481 8.074444 34 H 2.433735 4.182065 3.166855 7.099148 3.777694 35 H 2.118687 4.260687 4.329978 9.798063 5.699548 36 H 3.490048 1.080570 2.214763 6.603683 2.938794 37 H 4.826266 2.738462 2.728260 4.581933 2.162282 38 H 6.863647 5.067404 4.646853 2.672975 3.406881 39 H 6.182705 5.881355 4.632011 2.674380 3.407104 40 H 3.777952 4.032560 2.684992 4.592127 2.151248 41 H 4.886714 7.129846 6.270822 9.758836 6.901162 42 H 7.638102 10.050519 9.624705 13.925183 10.613748 43 H 6.513480 8.772832 8.661210 13.620060 9.866841 44 H 3.380939 5.136974 5.004843 9.877476 6.125020 45 H 2.551096 3.918041 3.530341 8.123073 4.475485 46 H 2.764025 4.794100 4.184391 8.566088 5.079598 47 H 2.689798 4.480958 4.392636 9.427234 5.577712 48 H 3.434260 5.704089 5.399931 10.234571 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788788 2.410385 1.385665 0.000000 26 C 8.033059 9.074293 9.028005 7.919018 6.708082 27 C 8.699059 9.606954 9.361169 8.138790 7.053649 28 C 10.081863 10.990135 10.720329 9.476314 8.415476 29 C 10.842396 11.850326 11.706961 10.517742 9.375592 30 C 10.324178 11.431933 11.451324 10.356734 9.125761 31 C 8.970227 10.101683 10.182170 9.139731 7.877114 32 H 7.909138 8.356754 8.081551 7.312786 6.805712 33 H 9.096035 10.058644 10.111661 9.203649 8.147079 34 H 5.108782 6.001949 5.846322 4.728040 3.535712 35 H 6.800743 8.070117 8.398166 7.541142 6.166372 36 H 2.928619 4.249019 5.271975 5.285930 4.289772 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394128 2.143058 1.084233 41 H 8.251520 9.044765 8.667684 7.393289 6.409457 42 H 11.919850 12.916810 12.744679 11.534961 10.414690 43 H 11.054066 12.214034 12.316561 11.267979 10.004394 44 H 7.091743 8.249154 8.559218 7.780423 6.544220 45 H 5.418945 6.518994 6.815084 6.093773 4.902964 46 H 6.434933 7.421304 7.300126 6.144265 4.914782 47 H 6.773298 7.928659 8.083763 7.120453 5.809581 48 H 7.826725 8.928721 8.928240 7.816230 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382377 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629537 5.615724 6.440110 7.206126 7.217653 33 H 3.136288 3.644310 4.053008 4.054684 3.593221 34 H 3.193806 3.608975 4.993721 5.875512 5.632330 35 H 2.760739 4.038473 4.995555 5.051512 4.098464 36 H 7.294989 8.308513 9.595731 10.023719 9.207846 37 H 8.336881 9.143945 10.513532 11.160254 10.517629 38 H 10.053578 10.631701 12.017008 12.847746 12.383263 39 H 8.141688 8.176635 9.460164 10.594238 10.575128 40 H 5.886804 6.115963 7.455503 8.464840 8.307026 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985166 4.922815 4.978564 4.044927 45 H 3.459633 4.486916 5.711446 6.133840 5.429307 46 H 3.321230 3.652124 4.734629 5.440584 5.223458 47 H 4.004872 4.723970 5.637178 5.958869 5.405159 48 H 2.663115 3.187381 3.925212 4.234873 3.848256 31 32 33 34 35 31 C 0.000000 32 H 6.479174 0.000000 33 H 3.097836 4.160907 0.000000 34 H 4.431995 4.999035 4.948894 0.000000 35 H 2.827371 7.117694 4.776941 3.481402 0.000000 36 H 7.848135 8.728327 8.546198 5.224229 5.204021 37 H 9.140554 8.371124 9.278332 5.638600 6.814366 38 H 11.037100 9.115481 10.903045 7.026455 8.939472 39 H 9.435262 7.361253 9.473871 5.014779 8.079275 40 H 7.117546 6.436949 7.552915 2.747235 5.623717 41 H 3.368710 5.271323 4.201182 3.168954 4.519357 42 H 3.389584 7.988488 4.821702 6.929529 6.058659 43 H 2.135534 8.008320 4.105463 6.553393 4.570349 44 H 2.801736 5.152646 2.686774 3.638923 2.562761 45 H 4.102394 4.592406 3.791099 2.551828 3.022913 46 H 4.247161 7.396638 6.232340 2.647488 3.061983 47 H 4.426496 8.581567 6.823106 3.881603 2.514066 48 H 3.065147 7.872420 5.721180 3.743926 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306566 0.000000 38 H 4.708960 2.457603 0.000000 39 H 6.300534 4.958342 4.303945 0.000000 40 H 4.761944 4.299079 4.957621 2.473512 0.000000 41 H 8.206864 8.807337 10.091248 7.329141 5.426692 42 H 11.086757 12.243452 13.919486 11.570095 9.483840 43 H 9.718838 11.164155 13.134046 11.538746 9.227556 44 H 6.027994 7.105896 9.058777 8.293885 6.098504 45 H 4.823528 5.523741 7.339797 6.663900 4.587521 46 H 5.805580 6.870576 8.446514 6.371669 4.036128 47 H 5.371661 6.958679 8.857632 7.539984 5.153641 48 H 6.700756 8.106612 9.918254 8.081819 5.696861 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523064 0.000000 44 H 4.470996 5.978336 4.523611 0.000000 45 H 4.562911 7.192734 6.079800 1.772981 0.000000 46 H 3.491015 6.396255 6.058945 4.762470 4.400698 47 H 4.892264 6.873389 5.985405 4.909549 4.820881 48 H 3.550014 5.132249 4.546222 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900107267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2857 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2857 2396. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000063 -0.000000506 2 9 0.000000179 0.000000558 0.000000299 3 9 0.000000307 0.000000929 0.000000230 4 8 0.000000036 0.000000224 0.000000171 5 7 0.000000303 0.000000169 0.000000520 6 7 -0.000000018 -0.000000192 0.000000261 7 7 0.000000261 0.000000122 0.000000844 8 7 -0.000000214 -0.000000178 -0.000000153 9 7 -0.000000372 -0.000001297 -0.000000625 10 6 0.000000095 0.000000012 0.000000983 11 6 0.000000035 0.000000074 0.000000666 12 6 -0.000000229 0.000000138 0.000000433 13 6 -0.000000086 0.000000099 0.000000016 14 6 -0.000000089 0.000000431 -0.000000085 15 6 0.000000135 0.000000373 -0.000000369 16 6 0.000000174 -0.000000025 -0.000000084 17 6 -0.000000126 -0.000000512 -0.000000180 18 6 0.000000076 -0.000000279 -0.000000754 19 6 -0.000000355 -0.000001146 -0.000000537 20 6 -0.000000175 -0.000000644 -0.000000345 21 6 -0.000000247 -0.000000858 -0.000000330 22 6 -0.000000425 -0.000000991 -0.000000411 23 6 -0.000000267 -0.000000947 -0.000000664 24 6 -0.000000138 -0.000000732 -0.000000474 25 6 -0.000000215 -0.000000504 -0.000000461 26 6 0.000000099 0.000000515 0.000000293 27 6 0.000000091 0.000000676 0.000000229 28 6 0.000000323 0.000000831 0.000000364 29 6 0.000000201 0.000001013 0.000000353 30 6 0.000000253 0.000000918 0.000000327 31 6 0.000000338 0.000000585 0.000000458 32 1 0.000000084 -0.000000204 0.000000775 33 1 0.000000196 0.000000306 0.000000767 34 1 0.000000072 0.000000044 -0.000000263 35 1 0.000000030 0.000000210 -0.000000003 36 1 -0.000000251 -0.000000549 -0.000000372 37 1 -0.000000281 -0.000000917 -0.000000386 38 1 -0.000000367 -0.000001224 -0.000000493 39 1 -0.000000232 -0.000000632 -0.000000543 40 1 -0.000000139 -0.000000308 -0.000000379 41 1 0.000000184 0.000000480 0.000000068 42 1 0.000000334 0.000001188 0.000000414 43 1 0.000000313 0.000000983 0.000000461 44 1 0.000000082 0.000000134 0.000000449 45 1 0.000000078 -0.000000159 0.000000182 46 1 -0.000000015 0.000000326 -0.000000420 47 1 0.000000026 0.000000414 -0.000000475 48 1 0.000000099 0.000000607 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000465 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 0.000000060 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= -2.96D-11 DEPred=-1.40D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.69706485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302192D-03 Skip linear search -- no minimum in search direction. 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 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 0.00000 0.00000 0.00000 0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64714 0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 0.00000 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0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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 0.000021 0.000004 NO Predicted change in Energy=-1.418127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963640 7.974932 6.691585 2 9 0 -2.003625 10.810994 2.800689 3 9 0 2.378683 9.373283 -0.043541 4 8 0 1.081967 8.428589 4.470357 5 7 0 1.113427 11.198613 5.093700 6 7 0 2.112953 10.926791 5.956975 7 7 0 2.706333 12.604624 4.562063 8 7 0 -0.487936 7.381314 6.489932 9 7 0 3.762718 4.214043 11.975189 10 6 0 3.041599 11.794652 5.598161 11 6 0 1.484724 12.195784 4.270864 12 6 0 -0.111030 10.433431 5.112741 13 6 0 -0.055895 9.193767 4.179899 14 6 0 -1.351454 8.339805 4.376192 15 6 0 -1.360909 7.115041 3.454437 16 6 0 -1.473502 7.892415 5.806010 17 6 0 -2.183346 7.278047 8.048580 18 6 0 -0.863625 7.033493 7.768709 19 6 0 2.979418 4.694994 11.263834 20 6 0 0.123864 6.440387 8.680173 21 6 0 -0.114479 6.364928 10.059889 22 6 0 0.815817 5.791408 10.910032 23 6 0 2.015230 5.285474 10.389869 24 6 0 2.268819 5.362945 9.014389 25 6 0 1.328927 5.935802 8.172660 26 6 0 0.064170 9.648492 2.730733 27 6 0 1.180766 9.295840 1.972497 28 6 0 1.292587 9.728445 0.660363 29 6 0 0.325415 10.512474 0.051785 30 6 0 -0.793237 10.871532 0.796051 31 6 0 -0.902961 10.438554 2.106961 32 1 0 3.993760 11.848194 6.108820 33 1 0 0.841435 12.588990 3.495925 34 1 0 0.910508 7.991735 5.326741 35 1 0 -2.211842 8.971960 4.139196 36 1 0 -2.733397 7.070413 8.955202 37 1 0 -1.028038 6.773286 10.479552 38 1 0 0.624566 5.739820 11.976435 39 1 0 3.197528 4.971916 8.612786 40 1 0 1.520103 5.989996 7.106791 41 1 0 1.956574 8.684918 2.416845 42 1 0 0.447554 10.832055 -0.976956 43 1 0 -1.582526 11.482811 0.372539 44 1 0 -0.939802 11.085920 4.832633 45 1 0 -0.256294 10.108685 6.144613 46 1 0 -0.477088 6.499358 3.636592 47 1 0 -2.252747 6.509397 3.634595 48 1 0 -1.361429 7.422665 2.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.709634 5.418604 0.000000 4 O 4.637520 4.240816 4.790531 0.000000 5 N 5.437631 3.888979 5.596779 2.839469 0.000000 6 N 5.918186 5.188619 6.204045 3.084473 1.348401 7 N 7.623484 5.338844 5.635646 4.481768 2.190172 8 N 2.553851 5.260279 7.407544 2.764067 4.368708 9 N 9.343695 12.686288 13.152306 9.015061 10.156666 10 C 7.200607 5.852155 6.175054 4.054933 2.080287 11 C 6.592680 4.030836 5.232567 3.793912 1.345090 12 C 4.083424 3.011653 5.823214 2.419771 1.444009 13 C 4.031018 2.882931 4.878200 1.401640 2.494345 14 C 2.844877 3.002384 5.875034 2.436860 3.842297 15 C 3.713124 3.807957 5.596431 2.953835 5.048275 16 C 1.735385 4.222687 7.158879 2.932895 4.257997 17 C 1.713459 6.328853 9.522843 4.978925 5.913618 18 C 2.540977 6.344315 8.776014 4.075628 5.330350 19 C 8.184338 11.569831 12.251693 7.980688 9.156940 20 C 3.980199 7.628679 9.475720 4.753258 6.040095 21 C 4.696307 8.719653 10.832606 6.077257 7.038132 22 C 6.070203 9.945196 11.629838 6.963833 7.947085 23 C 6.760150 10.211670 11.211526 6.766888 7.989235 24 C 6.292576 9.302961 9.906613 5.608477 7.124729 25 C 4.977727 7.983199 8.967955 4.470125 6.101116 26 C 5.258972 2.373200 3.623438 2.355922 3.014536 27 C 6.417997 3.622422 2.346361 2.645976 3.656089 28 C 7.587221 4.076508 1.342097 4.031134 4.674181 29 C 7.832238 3.615248 2.350053 4.943554 5.149044 30 C 6.917967 2.342494 3.607040 4.794256 4.712975 31 C 5.597733 1.353304 4.065544 3.683142 3.682949 32 H 7.984183 6.927347 6.825335 4.780878 3.122297 33 H 6.780883 3.426221 5.023118 4.279756 2.135418 34 H 4.107567 4.777167 5.736212 0.976541 3.221731 35 H 2.841471 2.284076 6.223284 3.354712 4.114180 36 H 2.448494 7.238960 10.602544 6.042804 6.837492 37 H 4.420317 8.730395 11.362271 6.580469 7.292243 38 H 6.767612 10.808260 12.679069 7.986231 8.798264 39 H 7.118224 9.743064 9.745488 5.795162 7.449779 40 H 4.921008 7.362146 7.956823 3.617939 5.598895 41 H 6.556371 4.511176 2.589501 2.246677 3.767641 42 H 8.865999 4.503258 2.593942 5.987684 6.118056 43 H 7.358196 2.554325 4.507151 5.763672 5.444106 44 H 4.150888 2.310000 6.141867 3.358601 2.072825 45 H 3.490244 3.837738 6.765882 2.723380 2.041690 46 H 4.206334 4.649651 5.473413 2.616820 5.170677 47 H 3.463864 4.388758 6.571200 3.937273 5.953895 48 H 4.608620 3.471176 4.877806 3.353230 5.254245 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429343 6.418957 0.000000 9 N 9.165239 11.245987 7.628086 0.000000 10 C 1.320725 1.357187 5.721052 9.932378 0.000000 11 C 2.201813 1.320710 5.656392 11.324930 2.084822 12 C 2.429451 3.599286 3.369589 10.038919 3.468087 13 C 3.296252 4.405667 2.967811 10.007297 4.286087 14 C 4.603639 5.889726 2.476341 10.045965 5.720848 15 C 5.732351 6.921330 3.169734 10.357150 6.773211 16 C 4.700307 6.420540 1.303961 8.888598 5.971331 17 C 6.012182 8.027278 2.305312 7.756420 7.328324 18 C 5.224956 7.352868 1.377458 6.859068 6.529217 19 C 8.230967 10.370658 6.482978 1.162281 9.083439 20 C 5.612496 7.850210 2.461056 5.390269 6.832286 21 C 6.527324 8.781622 3.730563 4.829838 7.703879 22 C 7.251724 9.502140 4.874921 3.508114 8.319196 23 C 7.175274 9.381412 5.086049 2.591316 8.147594 24 C 6.350469 8.512141 4.248105 3.509707 7.323569 25 C 5.516695 7.707583 2.867415 4.831875 6.624757 26 C 4.029912 4.367323 4.424533 11.343388 4.657600 27 C 4.405114 4.470040 5.182393 11.512818 4.780398 28 C 5.492096 5.049192 6.531704 12.827137 5.631173 29 C 6.183705 5.512574 7.205237 13.915920 6.307450 30 C 5.923186 5.425260 6.685441 13.785935 6.214370 31 C 4.914948 4.873026 5.359981 12.565628 5.439396 32 H 2.099875 2.149909 6.339074 9.630572 1.081780 33 H 3.230546 2.148194 6.152333 12.270760 3.145011 34 H 3.233824 5.008838 1.918665 8.161368 4.367768 35 H 5.082276 6.128908 3.320838 10.942390 6.139610 36 H 6.880998 8.917277 3.349076 7.712243 8.181610 37 H 6.897183 9.108606 4.071667 5.633649 8.099632 38 H 8.084173 10.316598 5.833856 3.489412 9.120603 39 H 6.609855 8.654933 4.888185 3.492787 7.460698 40 H 5.103479 7.185825 2.519624 5.646647 6.187483 41 H 4.193205 4.530805 4.925957 10.705738 4.579138 42 H 7.131755 6.238976 8.278719 14.917991 7.133571 43 H 6.719498 6.099581 7.446000 14.697895 6.984763 44 H 3.257112 3.959037 4.083495 10.970528 4.115810 45 H 2.513531 4.184655 2.758887 9.213842 3.743954 46 H 5.629800 6.947297 2.986555 9.629683 6.653499 47 H 6.630698 7.912298 3.468104 10.536602 7.734315 48 H 6.079517 6.931705 4.176626 11.319181 6.977938 11 12 13 14 15 11 C 0.000000 12 C 2.522117 0.000000 13 C 3.375483 1.552418 0.000000 14 C 4.787857 2.542524 1.564051 0.000000 15 C 5.880317 3.914573 2.559386 1.532895 0.000000 16 C 5.443047 2.965420 2.519398 1.503142 2.479291 17 C 7.204860 4.782269 4.812767 3.912264 4.670024 18 C 6.663250 4.379514 4.266001 3.667915 4.343603 19 C 10.363280 8.961946 8.923801 8.915196 9.256444 20 C 7.376892 5.359678 5.278814 4.930376 5.474306 21 C 8.370731 6.405232 6.525339 6.142854 6.763746 22 C 9.248892 7.484384 7.591483 7.340467 7.878835 23 C 9.245325 7.672712 7.624175 7.538422 7.927537 24 C 8.354850 6.826153 6.591797 6.594008 6.867156 25 C 7.378052 5.627188 5.336123 5.232289 5.557648 26 C 3.298283 2.514117 1.523572 2.534598 2.995491 27 C 3.712756 3.581058 2.532266 3.619929 3.662259 28 C 4.377259 4.721315 3.806759 4.767248 4.655939 29 C 4.688087 5.080355 4.350369 5.121804 5.095515 30 C 4.360858 4.392170 3.848246 4.420256 4.636862 31 C 3.670337 3.108359 2.562047 3.123348 3.615404 32 H 3.129562 4.454551 5.212142 6.624357 7.623710 33 H 1.081186 2.857922 3.577788 4.862017 5.900522 34 H 4.372485 2.655412 1.921994 2.478138 3.071392 35 H 4.906626 2.738083 2.167709 1.093643 2.154328 36 H 8.124345 5.740314 5.872067 4.948581 5.669580 37 H 8.617729 6.560505 6.818315 6.309484 7.041296 38 H 10.089358 8.347537 8.554458 8.272138 8.857640 39 H 8.600596 7.281828 6.932480 7.069982 7.209778 40 H 6.823162 5.136239 4.616776 4.606910 4.785985 41 H 3.998276 3.821013 2.723476 3.860207 3.814027 42 H 5.520426 6.128241 5.434207 6.172839 6.060031 43 H 5.011317 5.073068 4.697480 5.095206 5.350199 44 H 2.725016 1.091360 2.188058 2.814062 4.224291 45 H 3.301221 1.091477 2.176543 2.730500 4.173623 46 H 6.058075 4.217813 2.780723 2.167664 1.092422 47 H 6.834364 4.708494 3.511318 2.170873 1.092995 48 H 5.861863 4.237373 2.826371 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227528 1.371058 0.000000 19 C 7.735621 6.607885 5.696793 0.000000 20 C 3.594548 2.534522 1.468902 4.227989 0.000000 21 C 4.719708 3.026443 2.501540 3.716230 1.402184 22 C 5.975470 4.403746 3.772427 2.451218 2.423271 23 C 6.322907 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941879 3.762267 2.451757 2.423513 25 C 4.157280 3.762058 2.485032 3.717402 1.401554 26 C 3.860773 6.240980 5.751541 10.288325 6.759536 27 C 4.869349 7.232394 6.549337 10.522921 7.366381 28 C 6.123719 8.524806 7.901936 11.858103 8.746118 29 C 6.573577 8.983548 8.547984 12.907240 9.543144 30 C 5.868355 8.212474 7.959489 12.726234 9.090407 31 C 4.526732 6.850623 6.606919 11.485193 7.761882 32 H 6.755060 7.924995 7.037809 8.875321 7.129680 33 H 5.723045 7.621161 7.213006 11.279475 8.074445 34 H 2.433736 4.182068 3.166857 7.099153 3.777698 35 H 2.118686 4.260685 4.329977 9.798065 5.699548 36 H 3.490047 1.080570 2.214764 6.603685 2.938795 37 H 4.826270 2.738456 2.728261 4.581932 2.162283 38 H 6.863650 5.067401 4.646854 2.672974 3.406881 39 H 6.182704 5.881358 4.632011 2.674381 3.407105 40 H 3.777950 4.032565 2.684992 4.592127 2.151248 41 H 4.886709 7.129844 6.270819 9.758838 6.901161 42 H 7.638101 10.050519 9.624704 13.925186 10.613749 43 H 6.513482 8.772836 8.661212 13.620063 9.866843 44 H 3.380942 5.136985 5.004848 9.877478 6.125024 45 H 2.551098 3.918052 3.530346 8.123073 4.475488 46 H 2.764023 4.794091 4.184388 8.566095 5.079599 47 H 2.689797 4.480949 4.392635 9.427243 5.577715 48 H 3.434259 5.704083 5.399929 10.234576 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401831 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385666 0.000000 26 C 8.033071 9.074304 9.028007 7.919010 6.708073 27 C 8.699070 9.606964 9.361170 8.138781 7.053639 28 C 10.081873 10.990144 10.720330 9.476306 8.415466 29 C 10.842407 11.850337 11.706963 10.517734 9.375584 30 C 10.324190 11.431943 11.451326 10.356728 9.125754 31 C 8.970239 10.101694 10.182172 9.139724 7.877106 32 H 7.909158 8.356771 8.081538 7.312743 6.805670 33 H 9.096062 10.058666 10.111657 9.203619 8.147049 34 H 5.108796 6.001962 5.846326 4.728033 3.535703 35 H 6.800746 8.070120 8.398167 7.541141 6.166371 36 H 2.928613 4.249016 5.271976 5.285936 4.289778 37 H 1.085110 2.132885 3.388673 3.873633 3.402707 38 H 2.147113 1.084644 2.158140 3.408712 3.873401 39 H 3.873498 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872995 3.394127 2.143058 1.084233 41 H 8.251530 9.044775 8.667686 7.393280 6.409445 42 H 11.919860 12.916820 12.744681 11.534954 10.414682 43 H 11.054079 12.214045 12.316564 11.267973 10.004387 44 H 7.091765 8.249172 8.559220 7.780410 6.544205 45 H 5.418968 6.519012 6.815085 6.093756 4.902943 46 H 6.434928 7.421301 7.300130 6.144277 4.914794 47 H 6.773291 7.928655 8.083770 7.120471 5.809599 48 H 7.826723 8.928720 8.928244 7.816238 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629550 5.615746 6.440136 7.206148 7.217668 33 H 3.136270 3.644285 4.052983 4.054664 3.593207 34 H 3.193804 3.608972 4.993718 5.875510 5.632329 35 H 2.760741 4.038474 4.995555 5.051513 4.098468 36 H 7.294990 8.308511 9.595730 10.023719 9.207848 37 H 8.336901 9.143964 10.513550 11.160273 10.517650 38 H 10.053594 10.631716 12.017023 12.847762 12.383280 39 H 8.141673 8.176618 9.460148 10.594223 10.575114 40 H 5.886784 6.115941 7.455481 8.464821 8.307008 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737178 3.985169 4.922818 4.978566 4.044928 45 H 3.459632 4.486915 5.711446 6.133839 5.429306 46 H 3.321232 3.652123 4.734627 5.440584 5.223460 47 H 4.004870 4.723965 5.637173 5.958865 5.405157 48 H 2.663113 3.187375 3.925206 4.234869 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479184 0.000000 33 H 3.097824 4.160907 0.000000 34 H 4.431994 4.999036 4.948880 0.000000 35 H 2.827375 7.117698 4.776946 3.481403 0.000000 36 H 7.848138 8.728329 8.546217 5.224233 5.204018 37 H 9.140575 8.371167 9.278383 5.638621 6.814372 38 H 11.037116 9.115514 10.903082 7.026472 8.939476 39 H 9.435248 7.361184 9.473820 5.014765 8.079272 40 H 7.117528 6.436879 7.552859 2.747207 5.623713 41 H 3.368710 5.271349 4.201158 3.168951 4.519356 42 H 3.389585 7.988513 4.821683 6.929527 6.058660 43 H 2.135534 8.008333 4.105455 6.553392 4.570353 44 H 2.801736 5.152645 2.686786 3.638924 2.562765 45 H 4.102392 4.592399 3.791104 2.551827 3.022914 46 H 4.247165 7.396650 6.232328 2.647492 3.061983 47 H 4.426496 8.581573 6.823097 3.881606 2.514063 48 H 3.065148 7.872430 5.721166 3.743927 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306551 0.000000 38 H 4.708953 2.457602 0.000000 39 H 6.300541 4.958343 4.303945 0.000000 40 H 4.761953 4.299080 4.957621 2.473512 0.000000 41 H 8.206861 8.807355 10.091264 7.329123 5.426667 42 H 11.086757 12.243470 13.919502 11.570080 9.483822 43 H 9.718841 11.164175 13.134063 11.538733 9.227540 44 H 6.028005 7.105933 9.058804 8.293860 6.098473 45 H 4.823541 5.523783 7.339825 6.663870 4.587481 46 H 5.805570 6.870566 8.446508 6.371686 4.036150 47 H 5.371650 6.958663 8.857622 7.540009 5.153671 48 H 6.700749 8.106607 9.918252 8.081830 5.696874 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.471000 5.978339 4.523611 0.000000 45 H 4.562911 7.192734 6.079799 1.772981 0.000000 46 H 3.491012 6.396254 6.058948 4.762475 4.400700 47 H 4.892259 6.873384 5.985404 4.909550 4.820881 48 H 3.550007 5.132244 4.546223 4.414335 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306484 0.0724276 0.0656117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899076075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 757. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000200 -0.000000054 2 9 0.000000206 0.000000529 0.000000324 3 9 0.000000235 0.000000997 0.000000257 4 8 0.000000047 0.000000122 -0.000000137 5 7 -0.000000092 -0.000000032 0.000000502 6 7 0.000000067 -0.000000072 0.000000783 7 7 0.000000001 0.000000139 0.000000810 8 7 -0.000000026 -0.000000143 -0.000000311 9 7 -0.000000420 -0.000001280 -0.000000656 10 6 0.000000050 -0.000000245 0.000000533 11 6 0.000000228 0.000000273 0.000000802 12 6 0.000000313 0.000000016 0.000000242 13 6 0.000000228 0.000000413 0.000000195 14 6 0.000000163 0.000000052 -0.000000112 15 6 -0.000000006 0.000000441 -0.000000310 16 6 -0.000000187 -0.000000037 -0.000000273 17 6 -0.000000123 -0.000000346 -0.000000474 18 6 -0.000000249 -0.000000513 0.000000014 19 6 -0.000000367 -0.000001113 -0.000000647 20 6 -0.000000211 -0.000000535 -0.000000476 21 6 -0.000000248 -0.000000829 -0.000000526 22 6 -0.000000176 -0.000001058 -0.000000543 23 6 -0.000000355 -0.000000941 -0.000000413 24 6 -0.000000349 -0.000000666 -0.000000513 25 6 -0.000000181 -0.000000538 -0.000000371 26 6 0.000000203 0.000000501 0.000000089 27 6 0.000000245 0.000000573 0.000000150 28 6 0.000000181 0.000000879 0.000000181 29 6 0.000000375 0.000000991 0.000000366 30 6 0.000000267 0.000000864 0.000000447 31 6 0.000000037 0.000000709 0.000000175 32 1 0.000000040 -0.000000206 0.000000787 33 1 0.000000199 0.000000382 0.000000792 34 1 -0.000000084 -0.000000035 0.000000126 35 1 0.000000113 0.000000395 -0.000000061 36 1 -0.000000167 -0.000000598 -0.000000407 37 1 -0.000000276 -0.000000874 -0.000000372 38 1 -0.000000357 -0.000001206 -0.000000515 39 1 -0.000000225 -0.000000659 -0.000000505 40 1 -0.000000125 -0.000000352 -0.000000434 41 1 0.000000092 0.000000565 0.000000129 42 1 0.000000356 0.000001183 0.000000441 43 1 0.000000289 0.000000990 0.000000457 44 1 0.000000113 0.000000151 0.000000397 45 1 -0.000000044 -0.000000066 0.000000322 46 1 0.000000066 0.000000391 -0.000000404 47 1 0.000000035 0.000000384 -0.000000501 48 1 0.000000120 0.000000603 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000462 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 0.000000052 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 9.09D-13 DEPred=-1.42D-11 R=-6.41D-02 Trust test=-6.41D-02 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.52732929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 0.00000 0.00000 0.00000 0.00000 3.27940 R2 3.23797 -0.00000 0.00000 -0.00000 -0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R6 1.84539 0.00000 0.00000 0.00000 0.00000 1.84540 R7 2.54811 0.00000 0.00000 0.00000 0.00000 2.54811 R8 2.54185 0.00000 0.00000 0.00000 0.00000 2.54185 R9 2.72878 -0.00000 0.00000 -0.00000 -0.00000 2.72878 R10 2.49581 -0.00000 0.00000 -0.00000 -0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.46413 0.00000 0.00000 0.00000 0.00000 2.46413 R14 2.60302 0.00000 0.00000 0.00000 0.00000 2.60302 R15 2.19639 -0.00000 0.00000 -0.00000 -0.00000 2.19639 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R18 2.93365 -0.00000 0.00000 -0.00000 -0.00000 2.93365 R19 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R21 2.95563 0.00000 0.00000 0.00000 0.00000 2.95563 R22 2.87913 0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89675 -0.00000 0.00000 -0.00000 -0.00000 2.89675 R24 2.84053 0.00000 0.00000 0.00000 0.00000 2.84053 R25 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59092 -0.00000 0.00000 -0.00000 -0.00000 2.59092 R30 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R31 2.77582 -0.00000 0.00000 -0.00000 -0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R34 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R37 2.64908 -0.00000 0.00000 -0.00000 -0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R40 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R44 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R45 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R48 2.62817 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61711 -0.00000 0.00000 -0.00000 -0.00000 2.61711 R51 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A1 1.56456 0.00000 0.00000 0.00000 0.00000 1.56457 A2 1.85814 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25877 -0.00000 0.00000 -0.00000 -0.00000 2.25877 A6 1.78729 -0.00000 0.00000 -0.00000 -0.00000 1.78729 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A11 2.15109 -0.00000 0.00000 -0.00000 -0.00000 2.15109 A12 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A17 1.85770 -0.00000 0.00000 0.00000 0.00000 1.85770 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A20 1.89595 0.00000 0.00000 -0.00000 -0.00000 1.89595 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A24 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A25 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A26 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A27 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A28 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A31 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A32 1.89051 -0.00000 0.00000 0.00000 0.00000 1.89051 A33 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92693 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A39 1.98231 -0.00000 0.00000 -0.00000 -0.00000 1.98231 A40 2.14240 0.00000 0.00000 0.00000 0.00000 2.14240 A41 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A42 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A43 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A44 2.24846 -0.00000 0.00000 -0.00000 -0.00000 2.24846 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A47 2.20489 0.00000 0.00000 0.00000 0.00000 2.20489 A48 2.11533 -0.00000 0.00000 -0.00000 -0.00000 2.11533 A49 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A50 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07497 A51 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A54 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A55 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A56 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A64 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A67 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A68 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A69 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A70 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A73 2.07622 -0.00000 0.00000 -0.00000 -0.00000 2.07622 A74 2.13646 0.00000 0.00000 0.00000 0.00000 2.13646 A75 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 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0.00000 -0.00405 D11 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D12 -3.10705 0.00000 0.00000 0.00000 0.00000 -3.10705 D13 0.04421 0.00000 0.00000 0.00000 0.00000 0.04422 D14 -1.57045 -0.00000 0.00000 0.00001 0.00001 -1.57044 D15 2.56697 0.00000 0.00000 0.00001 0.00001 2.56698 D16 0.52606 0.00000 0.00000 0.00001 0.00001 0.52607 D17 1.52880 0.00000 0.00000 0.00001 0.00001 1.52880 D18 -0.61697 0.00000 0.00000 0.00001 0.00001 -0.61696 D19 -2.65787 0.00000 0.00000 0.00001 0.00001 -2.65787 D20 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D25 3.13468 0.00000 0.00000 -0.00000 -0.00000 3.13468 D26 -0.00781 -0.00000 0.00000 0.00000 0.00000 -0.00781 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01340 -0.00000 0.00000 -0.00000 -0.00000 0.01340 D29 3.14068 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0.00000 0.00000 0.00000 0.00115 D121 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 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=-6.405087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003627 10.810986 2.800687 3 9 0 2.378691 9.373294 -0.043537 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093702 6 7 0 2.112953 10.926790 5.956970 7 7 0 2.706321 12.604633 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762716 4.214036 11.975185 10 6 0 3.041595 11.794655 5.598156 11 6 0 1.484711 12.195792 4.270871 12 6 0 -0.111032 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351452 8.339801 4.376190 15 6 0 -1.360902 7.115038 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979416 4.694989 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114470 6.364947 10.059891 22 6 0 0.815826 5.791426 10.910033 23 6 0 2.015228 5.285471 10.389868 24 6 0 2.268807 5.362922 9.014385 25 6 0 1.328917 5.935781 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972499 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325419 10.512477 0.051787 30 6 0 -0.793236 10.871530 0.796051 31 6 0 -0.902961 10.438550 2.106961 32 1 0 3.993758 11.848196 6.108809 33 1 0 0.841417 12.589003 3.495939 34 1 0 0.910508 7.991734 5.326743 35 1 0 -2.211839 8.971956 4.139193 36 1 0 -2.733395 7.070420 8.955204 37 1 0 -1.028020 6.773323 10.479556 38 1 0 0.624583 5.739854 11.976439 39 1 0 3.197508 4.971875 8.612779 40 1 0 1.520085 5.989958 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447559 10.832060 -0.976954 43 1 0 -1.582527 11.482806 0.372538 44 1 0 -0.939806 11.085915 4.832632 45 1 0 -0.256299 10.108684 6.144614 46 1 0 -0.477079 6.499358 3.636591 47 1 0 -2.252738 6.509390 3.634593 48 1 0 -1.361423 7.422661 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437625 3.888980 5.596778 2.839472 0.000000 6 N 5.918183 5.188619 6.204035 3.084471 1.348401 7 N 7.623477 5.338842 5.635642 4.481773 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368710 9 N 9.343694 12.686286 13.152306 9.015057 10.156669 10 C 7.200603 5.852154 6.175041 4.054932 2.080286 11 C 6.592671 4.030836 5.232572 3.793920 1.345090 12 C 4.083418 3.011654 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713130 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328848 9.522846 4.978924 5.913612 18 C 2.540977 6.344312 8.776017 4.075627 5.330349 19 C 8.184337 11.569829 12.251693 7.980685 9.156942 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719645 10.832601 6.077248 7.038117 22 C 6.070202 9.945189 11.629833 6.963825 7.947073 23 C 6.760149 10.211668 11.211527 6.766885 7.989237 24 C 6.292574 9.302963 9.906619 5.608481 7.124745 25 C 4.977725 7.983202 8.967962 4.470131 6.101133 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.417999 3.622422 2.346361 2.645978 3.656088 28 C 7.587222 4.076508 1.342097 4.031136 4.674180 29 C 7.832238 3.615248 2.350053 4.943556 5.149043 30 C 6.917965 2.342494 3.607040 4.794258 4.712975 31 C 5.597730 1.353304 4.065544 3.683144 3.682950 32 H 7.984181 6.927345 6.825317 4.780875 3.122297 33 H 6.780872 3.426222 5.023134 4.279769 2.135418 34 H 4.107565 4.777167 5.736216 0.976541 3.221734 35 H 2.841473 2.284071 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602547 6.042802 6.837485 37 H 4.420317 8.730381 11.362262 6.580456 7.292215 38 H 6.767612 10.808250 12.679061 7.986220 8.798244 39 H 7.118222 9.743071 9.745499 5.795171 7.449807 40 H 4.921006 7.362155 7.956838 3.617955 5.598927 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865999 4.503258 2.593942 5.987686 6.118056 43 H 7.358193 2.554325 4.507151 5.763674 5.444106 44 H 4.150880 2.310000 6.141865 3.358601 2.072824 45 H 3.490236 3.837737 6.765883 2.723382 2.041691 46 H 4.206341 4.649647 5.473415 2.616816 5.170675 47 H 3.463873 4.388756 6.571204 3.937270 5.953895 48 H 4.608625 3.471173 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418961 0.000000 9 N 9.165244 11.245996 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932386 0.000000 11 C 2.201814 1.320710 5.656396 11.324936 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296248 4.405667 2.967811 10.007295 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732348 6.921330 3.169732 10.357145 6.773208 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012180 8.027272 2.305312 7.756419 7.328321 18 C 5.224957 7.352869 1.377459 6.859067 6.529219 19 C 8.230971 10.370666 6.482976 1.162281 9.083447 20 C 5.612498 7.850212 2.461055 5.390268 6.832290 21 C 6.527310 8.781607 3.730561 4.829838 7.703866 22 C 7.251713 9.502130 4.874919 3.508114 8.319186 23 C 7.175278 9.381419 5.086048 2.591316 8.147601 24 C 6.350489 8.512165 4.248105 3.509706 7.323593 25 C 5.516716 7.707607 2.867416 4.831874 6.624782 26 C 4.029908 4.367322 4.424534 11.343386 4.657594 27 C 4.405106 4.470038 5.182395 11.512816 4.780388 28 C 5.492088 5.049189 6.531706 12.827136 5.631162 29 C 6.183698 5.512570 7.205238 13.915918 6.307440 30 C 5.923182 5.425257 6.685441 13.785934 6.214363 31 C 4.914945 4.873024 5.359981 12.565626 5.439392 32 H 2.099875 2.149909 6.339079 9.630584 1.081780 33 H 3.230547 2.148194 6.152337 12.270765 3.145010 34 H 3.233823 5.008843 1.918664 8.161364 4.367769 35 H 5.082275 6.128904 3.320838 10.942389 6.139607 36 H 6.880995 8.917270 3.349076 7.712241 8.181607 37 H 6.897157 9.108577 4.071664 5.633649 8.099605 38 H 8.084154 10.316577 5.833853 3.489413 9.120584 39 H 6.609886 8.654972 4.888186 3.492786 7.460736 40 H 5.103516 7.185866 2.519627 5.646646 6.187524 41 H 4.193194 4.530803 4.925960 10.705736 4.579126 42 H 7.131747 6.238971 8.278720 14.917989 7.133560 43 H 6.719495 6.099578 7.445999 14.697893 6.984758 44 H 3.257114 3.959034 4.083495 10.970528 4.115810 45 H 2.513536 4.184655 2.758889 9.213843 3.743958 46 H 5.629794 6.947296 2.986554 9.629678 6.653493 47 H 6.630696 7.912298 3.468101 10.536594 7.734312 48 H 6.079514 6.931705 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663249 4.379511 4.266001 3.667915 4.343604 19 C 10.363285 8.961945 8.923799 8.915193 9.256439 20 C 7.376892 5.359676 5.278813 4.930374 5.474304 21 C 8.370716 6.405219 6.525331 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245329 7.672712 7.624173 7.538420 7.927534 24 C 8.354870 6.826162 6.591801 6.594007 6.867149 25 C 7.378072 5.627199 5.336128 5.232288 5.557641 26 C 3.298287 2.514117 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360860 4.392170 3.848246 4.420255 4.636862 31 C 3.670339 3.108359 2.562048 3.123347 3.615402 32 H 3.129562 4.454550 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372491 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124337 5.740308 5.872065 4.948582 5.669584 37 H 8.617700 6.560483 6.818302 6.309480 7.041300 38 H 10.089337 8.347520 8.554447 8.272134 8.857642 39 H 8.600629 7.281845 6.932489 7.069982 7.209769 40 H 6.823198 5.136261 4.616789 4.606911 4.785974 41 H 3.998281 3.821012 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172839 6.060033 43 H 5.011318 5.073069 4.697481 5.095205 5.350198 44 H 2.725011 1.091360 2.188057 2.814060 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288323 6.759535 27 C 4.869352 7.232395 6.549339 10.522920 7.366381 28 C 6.123721 8.524807 7.901938 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755061 7.924995 7.037812 8.875332 7.129685 33 H 5.723045 7.621152 7.213004 11.279480 8.074444 34 H 2.433735 4.182066 3.166855 7.099150 3.777695 35 H 2.118687 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758837 6.901162 42 H 7.638101 10.050519 9.624705 13.925185 10.613749 43 H 6.513480 8.772833 8.661210 13.620061 9.866841 44 H 3.380940 5.136979 5.004845 9.877478 6.125022 45 H 2.551097 3.918045 3.530344 8.123074 4.475487 46 H 2.764025 4.794097 4.184390 8.566090 5.079598 47 H 2.689797 4.480955 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074298 9.028006 7.919015 6.708078 27 C 8.699064 9.606958 9.361170 8.138787 7.053646 28 C 10.081868 10.990139 10.720330 9.476311 8.415472 29 C 10.842401 11.850331 11.706962 10.517739 9.375589 30 C 10.324183 11.431937 11.451325 10.356732 9.125758 31 C 8.970232 10.101687 10.182170 9.139728 7.877111 32 H 7.909147 8.356762 8.081547 7.312770 6.805696 33 H 9.096046 10.058654 10.111660 9.203637 8.147068 34 H 5.108787 6.001954 5.846323 4.728037 3.535708 35 H 6.800744 8.070118 8.398167 7.541141 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044770 8.667685 7.393286 6.409453 42 H 11.919854 12.916814 12.744680 11.534959 10.414687 43 H 11.054071 12.214038 12.316562 11.267976 10.004391 44 H 7.091753 8.249162 8.559220 7.780418 6.544215 45 H 5.418955 6.519002 6.815086 6.093767 4.902957 46 H 6.434931 7.421302 7.300127 6.144269 4.914786 47 H 6.773294 7.928657 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440121 7.206135 7.217659 33 H 3.136281 3.644300 4.052998 4.054676 3.593216 34 H 3.193805 3.608974 4.993721 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051511 4.098464 36 H 7.294989 8.308513 9.595731 10.023719 9.207847 37 H 8.336889 9.143953 10.513540 11.160262 10.517637 38 H 10.053584 10.631708 12.017015 12.847752 12.383270 39 H 8.141682 8.176629 9.460158 10.594232 10.575122 40 H 5.886796 6.115955 7.455494 8.464833 8.307019 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429306 46 H 3.321230 3.652123 4.734627 5.440583 5.223458 47 H 4.004871 4.723968 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999036 4.948889 0.000000 35 H 2.827371 7.117695 4.776942 3.481402 0.000000 36 H 7.848136 8.728328 8.546205 5.224230 5.204021 37 H 9.140562 8.371142 9.278353 5.638608 6.814369 38 H 11.037107 9.115495 10.903061 7.026462 8.939474 39 H 9.435256 7.361227 9.473851 5.014773 8.079273 40 H 7.117539 6.436922 7.552893 2.747224 5.623715 41 H 3.368710 5.271333 4.201172 3.168954 4.519356 42 H 3.389584 7.988498 4.821695 6.929529 6.058658 43 H 2.135534 8.008326 4.105461 6.553393 4.570349 44 H 2.801735 5.152645 2.686778 3.638923 2.562762 45 H 4.102393 4.592404 3.791101 2.551828 3.022913 46 H 4.247161 7.396642 6.232334 2.647489 3.061983 47 H 4.426495 8.581569 6.823102 3.881604 2.514066 48 H 3.065147 7.872424 5.721174 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300537 4.958342 4.303945 0.000000 40 H 4.761948 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807345 10.091255 7.329134 5.426682 42 H 11.086757 12.243459 13.919493 11.570089 9.483833 43 H 9.718838 11.164163 13.134053 11.538741 9.227549 44 H 6.027999 7.105912 9.058789 8.293875 6.098492 45 H 4.823533 5.523758 7.339809 6.663889 4.587506 46 H 5.805577 6.870572 8.446511 6.371675 4.036136 47 H 5.371657 6.958672 8.857627 7.539992 5.153651 48 H 6.700753 8.106610 9.918253 8.081823 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491014 6.396254 6.058945 4.762471 4.400699 47 H 4.892262 6.873387 5.985404 4.909549 4.820881 48 H 3.550012 5.132246 4.546221 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899649965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-126579.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2620. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1109 585. Error on total polarization charges = 0.00895 SCF Done: E(RPBE1PBE) = -1793.74764288 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000113 -0.000000393 2 9 0.000000166 0.000000564 0.000000286 3 9 0.000000289 0.000000942 0.000000238 4 8 0.000000031 0.000000200 0.000000088 5 7 0.000000191 0.000000106 0.000000529 6 7 0.000000027 -0.000000146 0.000000358 7 7 0.000000218 0.000000118 0.000000839 8 7 -0.000000165 -0.000000154 -0.000000236 9 7 -0.000000363 -0.000001299 -0.000000614 10 6 0.000000081 -0.000000052 0.000000903 11 6 0.000000076 0.000000118 0.000000700 12 6 -0.000000091 0.000000114 0.000000393 13 6 -0.000000022 0.000000177 0.000000071 14 6 -0.000000059 0.000000354 -0.000000092 15 6 0.000000104 0.000000386 -0.000000352 16 6 0.000000138 -0.000000033 -0.000000128 17 6 -0.000000166 -0.000000457 -0.000000249 18 6 -0.000000028 -0.000000327 -0.000000583 19 6 -0.000000491 -0.000001068 -0.000000688 20 6 -0.000000192 -0.000000618 -0.000000363 21 6 -0.000000256 -0.000000863 -0.000000307 22 6 -0.000000285 -0.000001051 -0.000000474 23 6 -0.000000226 -0.000000977 -0.000000543 24 6 -0.000000184 -0.000000724 -0.000000384 25 6 -0.000000138 -0.000000537 -0.000000460 26 6 0.000000151 0.000000502 0.000000255 27 6 0.000000112 0.000000650 0.000000225 28 6 0.000000295 0.000000844 0.000000324 29 6 0.000000232 0.000001007 0.000000361 30 6 0.000000255 0.000000905 0.000000356 31 6 0.000000281 0.000000622 0.000000388 32 1 0.000000068 -0.000000203 0.000000773 33 1 0.000000188 0.000000327 0.000000759 34 1 0.000000054 0.000000035 -0.000000199 35 1 0.000000046 0.000000239 -0.000000007 36 1 -0.000000222 -0.000000560 -0.000000386 37 1 -0.000000285 -0.000000908 -0.000000393 38 1 -0.000000382 -0.000001216 -0.000000519 39 1 -0.000000246 -0.000000620 -0.000000542 40 1 -0.000000143 -0.000000304 -0.000000406 41 1 0.000000172 0.000000492 0.000000087 42 1 0.000000340 0.000001186 0.000000421 43 1 0.000000309 0.000000985 0.000000461 44 1 0.000000090 0.000000134 0.000000435 45 1 0.000000043 -0.000000130 0.000000221 46 1 0.000000005 0.000000338 -0.000000416 47 1 0.000000027 0.000000407 -0.000000480 48 1 0.000000103 0.000000605 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000460 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 0.000000045 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= 4.09D-12 DEPred=-6.41D-12 R=-6.39D-01 Trust test=-6.39D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00316 0.00352 0.00434 0.00735 Eigenvalues --- 0.00868 0.00952 0.01302 0.01523 0.01676 Eigenvalues --- 0.01806 0.01906 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02172 0.02184 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02263 0.02272 0.02292 0.02307 0.02404 Eigenvalues --- 0.02455 0.02506 0.03165 0.04604 0.04769 Eigenvalues --- 0.04846 0.05052 0.05456 0.05543 0.05601 Eigenvalues --- 0.05849 0.05967 0.06199 0.06694 0.07459 Eigenvalues --- 0.07520 0.08512 0.08815 0.09853 0.12749 Eigenvalues --- 0.14919 0.15345 0.15842 0.15907 0.15963 Eigenvalues --- 0.15991 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16027 0.16102 0.16219 0.17052 0.18244 Eigenvalues --- 0.19256 0.19567 0.21189 0.21616 0.22115 Eigenvalues --- 0.22223 0.22895 0.23078 0.23511 0.23854 Eigenvalues --- 0.24135 0.24561 0.24824 0.24907 0.25036 Eigenvalues --- 0.25230 0.25282 0.25759 0.26333 0.26450 Eigenvalues --- 0.27362 0.28341 0.29530 0.30298 0.30849 Eigenvalues --- 0.33014 0.33522 0.34455 0.34494 0.34548 Eigenvalues --- 0.34692 0.34772 0.34848 0.35013 0.35356 Eigenvalues --- 0.35417 0.35450 0.35464 0.35500 0.35533 Eigenvalues --- 0.35702 0.35936 0.36020 0.36558 0.36958 Eigenvalues --- 0.39655 0.40917 0.41762 0.42343 0.42483 Eigenvalues --- 0.43073 0.44071 0.45489 0.45854 0.46742 Eigenvalues --- 0.46926 0.46931 0.47256 0.47643 0.47734 Eigenvalues --- 0.48076 0.48818 0.49385 0.51535 0.52578 Eigenvalues --- 0.53089 0.54295 0.54878 0.56984 0.59711 Eigenvalues --- 0.62912 0.68165 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.75015158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20302190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27940 -0.00000 0.00000 -0.00000 -0.00000 3.27940 R2 3.23797 0.00000 0.00000 0.00000 0.00000 3.23797 R3 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R6 1.84540 -0.00000 0.00000 -0.00000 -0.00000 1.84539 R7 2.54811 -0.00000 0.00000 -0.00000 -0.00000 2.54811 R8 2.54185 -0.00000 0.00000 -0.00000 -0.00000 2.54185 R9 2.72878 0.00000 0.00000 0.00000 0.00000 2.72878 R10 2.49581 -0.00000 0.00000 0.00000 0.00000 2.49581 R11 2.56471 0.00000 0.00000 0.00000 0.00000 2.56471 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46413 -0.00000 0.00000 -0.00000 -0.00000 2.46413 R14 2.60302 -0.00000 0.00000 -0.00000 -0.00000 2.60302 R15 2.19639 0.00000 0.00000 0.00000 0.00000 2.19639 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R18 2.93365 -0.00000 0.00000 0.00000 0.00000 2.93365 R19 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R20 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R21 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 R22 2.87913 -0.00000 0.00000 -0.00000 -0.00000 2.87913 R23 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R24 2.84053 -0.00000 0.00000 -0.00000 -0.00000 2.84053 R25 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59092 0.00000 0.00000 0.00000 0.00000 2.59092 R30 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R31 2.77582 0.00000 0.00000 0.00000 0.00000 2.77582 R32 2.70048 -0.00000 0.00000 -0.00000 -0.00000 2.70048 R33 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R34 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R37 2.64908 -0.00000 0.00000 0.00000 0.00000 2.64908 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R40 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R44 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R45 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R48 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61711 0.00000 0.00000 0.00000 0.00000 2.61711 R51 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A1 1.56457 -0.00000 0.00000 -0.00000 -0.00000 1.56456 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25877 A6 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.15109 0.00000 0.00000 0.00000 0.00000 2.15109 A12 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A17 1.85770 0.00000 0.00000 -0.00000 -0.00000 1.85770 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91264 0.00000 0.00000 -0.00000 -0.00000 1.91264 A20 1.89595 -0.00000 0.00000 0.00000 0.00000 1.89595 A21 1.91797 -0.00000 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0.00000 -0.00000 -0.00000 3.14089 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11678 -0.00000 0.00000 -0.00000 -0.00000 -3.11678 D88 0.01545 -0.00000 0.00000 -0.00000 -0.00000 0.01545 D89 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D95 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D96 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12591 D102 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D105 -0.01288 0.00000 0.00000 -0.00000 -0.00000 -0.01288 D106 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D107 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D108 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D113 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D114 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 D124 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 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=-1.042138D-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(1,16) 1.7354 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7135 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3533 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3421 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4016 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3484 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3451 -DE/DX = 0.0 ! ! R9 R(5,12) 1.444 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3207 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3572 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.304 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1623 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5524 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0914 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5641 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5031 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0936 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4689 -DE/DX = 0.0 ! ! R32 R(19,23) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4022 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4016 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4018 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4008 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3857 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.395 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3861 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3858 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3849 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.643 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4637 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.662 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8838 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.418 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4044 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2437 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3182 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2059 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5444 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2481 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4835 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9448 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.569 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6504 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8891 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4382 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4974 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.586 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6302 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8917 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.388 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2215 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3394 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6344 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3411 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.462 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4351 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9911 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.492 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0672 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3183 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1848 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4047 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6143 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6852 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6052 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2863 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5779 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7504 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6558 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4398 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.718 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8271 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0161 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6471 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.331 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1997 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9135 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8868 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8134 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2255 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9525 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7709 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3248 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9021 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9659 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0813 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9525 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7716 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9065 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3216 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8022 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3132 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.883 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3058 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6394 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0484 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0127 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.541 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4462 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6317 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9584 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4099 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1908 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3216 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4876 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3118 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4638 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2244 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3524 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6211 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0264 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9591 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0579 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0306 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.629 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3917 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3139 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.4182 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.2582 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.4864 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1665 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.1764 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2319 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6777 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.021 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5331 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.9806 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.0762 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.1409 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.5933 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.3499 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.2852 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0535 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5174 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0792 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6419 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1827 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6037 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4474 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0313 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7677 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9478 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.5745 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.8816 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.0307 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.6139 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.0791 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.0086 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.7158 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5913 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.679 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.1631 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7815 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.9473 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.8309 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2246 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0466 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.1731 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.8824 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.6112 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.8138 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8665 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4471 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6055 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0719 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8755 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6219 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6839 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4748 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8663 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1956 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.037 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7678 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1703 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.671 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3301 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2132 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.5715 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.8852 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2592 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2841 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7294 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8449 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8422 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2733 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.744 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3472 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1857 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.7232 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3118 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7667 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.598 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3235 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4896 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0487 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4214 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9597 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3565 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8203 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5785 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8852 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8802 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.068 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4141 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3981 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9463 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1399 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2418 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9519 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0067 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5424 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7988 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2631 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1013 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8134 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0029 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9176 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7381 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0935 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8198 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0118 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9766 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0155 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0627 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9294 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9791 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0007 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.013 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9928 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0017 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9547 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9778 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0657 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8201 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0143 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2225 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003627 10.810986 2.800687 3 9 0 2.378691 9.373294 -0.043537 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093702 6 7 0 2.112953 10.926790 5.956970 7 7 0 2.706321 12.604633 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762716 4.214036 11.975185 10 6 0 3.041595 11.794655 5.598156 11 6 0 1.484711 12.195792 4.270871 12 6 0 -0.111032 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351452 8.339801 4.376190 15 6 0 -1.360902 7.115038 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979416 4.694989 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114470 6.364947 10.059891 22 6 0 0.815826 5.791426 10.910033 23 6 0 2.015228 5.285471 10.389868 24 6 0 2.268807 5.362922 9.014385 25 6 0 1.328917 5.935781 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972499 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325419 10.512477 0.051787 30 6 0 -0.793236 10.871530 0.796051 31 6 0 -0.902961 10.438550 2.106961 32 1 0 3.993758 11.848196 6.108809 33 1 0 0.841417 12.589003 3.495939 34 1 0 0.910508 7.991734 5.326743 35 1 0 -2.211839 8.971956 4.139193 36 1 0 -2.733395 7.070420 8.955204 37 1 0 -1.028020 6.773323 10.479556 38 1 0 0.624583 5.739854 11.976439 39 1 0 3.197508 4.971875 8.612779 40 1 0 1.520085 5.989958 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447559 10.832060 -0.976954 43 1 0 -1.582527 11.482806 0.372538 44 1 0 -0.939806 11.085915 4.832632 45 1 0 -0.256299 10.108684 6.144614 46 1 0 -0.477079 6.499358 3.636591 47 1 0 -2.252738 6.509390 3.634593 48 1 0 -1.361423 7.422661 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.709637 5.418604 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437625 3.888980 5.596778 2.839472 0.000000 6 N 5.918183 5.188619 6.204035 3.084471 1.348401 7 N 7.623477 5.338842 5.635642 4.481773 2.190172 8 N 2.553851 5.260277 7.407547 2.764067 4.368710 9 N 9.343694 12.686286 13.152306 9.015057 10.156669 10 C 7.200603 5.852154 6.175041 4.054932 2.080286 11 C 6.592671 4.030836 5.232572 3.793920 1.345090 12 C 4.083418 3.011654 5.823213 2.419772 1.444008 13 C 4.031017 2.882932 4.878200 1.401640 2.494345 14 C 2.844879 3.002382 5.875037 2.436860 3.842297 15 C 3.713130 3.807954 5.596435 2.953834 5.048275 16 C 1.735386 4.222684 7.158882 2.932896 4.257997 17 C 1.713459 6.328848 9.522846 4.978924 5.913612 18 C 2.540977 6.344312 8.776017 4.075627 5.330349 19 C 8.184337 11.569829 12.251693 7.980685 9.156942 20 C 3.980199 7.628676 9.475721 4.753255 6.040094 21 C 4.696307 8.719645 10.832601 6.077248 7.038117 22 C 6.070202 9.945189 11.629833 6.963825 7.947073 23 C 6.760149 10.211668 11.211527 6.766885 7.989237 24 C 6.292574 9.302963 9.906619 5.608481 7.124745 25 C 4.977725 7.983202 8.967962 4.470131 6.101133 26 C 5.258971 2.373200 3.623438 2.355923 3.014536 27 C 6.417999 3.622422 2.346361 2.645978 3.656088 28 C 7.587222 4.076508 1.342097 4.031136 4.674180 29 C 7.832238 3.615248 2.350053 4.943556 5.149043 30 C 6.917965 2.342494 3.607040 4.794258 4.712975 31 C 5.597730 1.353304 4.065544 3.683144 3.682950 32 H 7.984181 6.927345 6.825317 4.780875 3.122297 33 H 6.780872 3.426222 5.023134 4.279769 2.135418 34 H 4.107565 4.777167 5.736216 0.976541 3.221734 35 H 2.841473 2.284071 6.223283 3.354712 4.114178 36 H 2.448495 7.238955 10.602547 6.042802 6.837485 37 H 4.420317 8.730381 11.362262 6.580456 7.292215 38 H 6.767612 10.808250 12.679061 7.986220 8.798244 39 H 7.118222 9.743071 9.745499 5.795171 7.449807 40 H 4.921006 7.362155 7.956838 3.617955 5.598927 41 H 6.556373 4.511176 2.589502 2.246678 3.767639 42 H 8.865999 4.503258 2.593942 5.987686 6.118056 43 H 7.358193 2.554325 4.507151 5.763674 5.444106 44 H 4.150880 2.310000 6.141865 3.358601 2.072824 45 H 3.490236 3.837737 6.765883 2.723382 2.041691 46 H 4.206341 4.649647 5.473415 2.616816 5.170675 47 H 3.463873 4.388756 6.571204 3.937270 5.953895 48 H 4.608625 3.471173 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418961 0.000000 9 N 9.165244 11.245996 7.628085 0.000000 10 C 1.320725 1.357187 5.721056 9.932386 0.000000 11 C 2.201814 1.320710 5.656396 11.324936 2.084822 12 C 2.429452 3.599285 3.369590 10.038919 3.468086 13 C 3.296248 4.405667 2.967811 10.007295 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732348 6.921330 3.169732 10.357145 6.773208 16 C 4.700309 6.420541 1.303961 8.888597 5.971332 17 C 6.012180 8.027272 2.305312 7.756419 7.328321 18 C 5.224957 7.352869 1.377459 6.859067 6.529219 19 C 8.230971 10.370666 6.482976 1.162281 9.083447 20 C 5.612498 7.850212 2.461055 5.390268 6.832290 21 C 6.527310 8.781607 3.730561 4.829838 7.703866 22 C 7.251713 9.502130 4.874919 3.508114 8.319186 23 C 7.175278 9.381419 5.086048 2.591316 8.147601 24 C 6.350489 8.512165 4.248105 3.509706 7.323593 25 C 5.516716 7.707607 2.867416 4.831874 6.624782 26 C 4.029908 4.367322 4.424534 11.343386 4.657594 27 C 4.405106 4.470038 5.182395 11.512816 4.780388 28 C 5.492088 5.049189 6.531706 12.827136 5.631162 29 C 6.183698 5.512570 7.205238 13.915918 6.307440 30 C 5.923182 5.425257 6.685441 13.785934 6.214363 31 C 4.914945 4.873024 5.359981 12.565626 5.439392 32 H 2.099875 2.149909 6.339079 9.630584 1.081780 33 H 3.230547 2.148194 6.152337 12.270765 3.145010 34 H 3.233823 5.008843 1.918664 8.161364 4.367769 35 H 5.082275 6.128904 3.320838 10.942389 6.139607 36 H 6.880995 8.917270 3.349076 7.712241 8.181607 37 H 6.897157 9.108577 4.071664 5.633649 8.099605 38 H 8.084154 10.316577 5.833853 3.489413 9.120584 39 H 6.609886 8.654972 4.888186 3.492786 7.460736 40 H 5.103516 7.185866 2.519627 5.646646 6.187524 41 H 4.193194 4.530803 4.925960 10.705736 4.579126 42 H 7.131747 6.238971 8.278720 14.917989 7.133560 43 H 6.719495 6.099578 7.445999 14.697893 6.984758 44 H 3.257114 3.959034 4.083495 10.970528 4.115810 45 H 2.513536 4.184655 2.758889 9.213843 3.743958 46 H 5.629794 6.947296 2.986554 9.629678 6.653493 47 H 6.630696 7.912298 3.468101 10.536594 7.734312 48 H 6.079514 6.931705 4.176625 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522116 0.000000 13 C 3.375486 1.552418 0.000000 14 C 4.787858 2.542524 1.564051 0.000000 15 C 5.880319 3.914572 2.559385 1.532895 0.000000 16 C 5.443047 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663249 4.379511 4.266001 3.667915 4.343604 19 C 10.363285 8.961945 8.923799 8.915193 9.256439 20 C 7.376892 5.359676 5.278813 4.930374 5.474304 21 C 8.370716 6.405219 6.525331 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245329 7.672712 7.624173 7.538420 7.927534 24 C 8.354870 6.826162 6.591801 6.594007 6.867149 25 C 7.378072 5.627199 5.336128 5.232288 5.557641 26 C 3.298287 2.514117 1.523572 2.534598 2.995491 27 C 3.712761 3.581058 2.532266 3.619931 3.662261 28 C 4.377263 4.721314 3.806760 4.767250 4.655941 29 C 4.688090 5.080355 4.350369 5.121804 5.095517 30 C 4.360860 4.392170 3.848246 4.420255 4.636862 31 C 3.670339 3.108359 2.562048 3.123347 3.615402 32 H 3.129562 4.454550 5.212138 6.624355 7.623705 33 H 1.081186 2.857921 3.577794 4.862020 5.900528 34 H 4.372491 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093643 2.154328 36 H 8.124337 5.740308 5.872065 4.948582 5.669584 37 H 8.617700 6.560483 6.818302 6.309480 7.041300 38 H 10.089337 8.347520 8.554447 8.272134 8.857642 39 H 8.600629 7.281845 6.932489 7.069982 7.209769 40 H 6.823198 5.136261 4.616789 4.606911 4.785974 41 H 3.998281 3.821012 2.723475 3.860209 3.814031 42 H 5.520428 6.128240 5.434207 6.172839 6.060033 43 H 5.011318 5.073069 4.697481 5.095205 5.350198 44 H 2.725011 1.091360 2.188057 2.814060 4.224289 45 H 3.301220 1.091477 2.176544 2.730500 4.173623 46 H 6.058077 4.217810 2.780721 2.167663 1.092422 47 H 6.834366 4.708494 3.511319 2.170873 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696792 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719707 3.026445 2.501540 3.716230 1.402183 22 C 5.975469 4.403747 3.772427 2.451218 2.423271 23 C 6.322906 5.203846 4.267768 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451756 2.423512 25 C 4.157280 3.762056 2.485032 3.717402 1.401554 26 C 3.860774 6.240980 5.751541 10.288323 6.759535 27 C 4.869352 7.232395 6.549339 10.522920 7.366381 28 C 6.123721 8.524807 7.901938 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090406 31 C 4.526731 6.850620 6.606917 11.485192 7.761881 32 H 6.755061 7.924995 7.037812 8.875332 7.129685 33 H 5.723045 7.621152 7.213004 11.279480 8.074444 34 H 2.433735 4.182066 3.166855 7.099150 3.777695 35 H 2.118687 4.260686 4.329978 9.798064 5.699548 36 H 3.490048 1.080570 2.214763 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863648 5.067402 4.646853 2.672974 3.406881 39 H 6.182705 5.881356 4.632011 2.674380 3.407104 40 H 3.777951 4.032562 2.684992 4.592127 2.151248 41 H 4.886713 7.129846 6.270822 9.758837 6.901162 42 H 7.638101 10.050519 9.624705 13.925185 10.613749 43 H 6.513480 8.772833 8.661210 13.620061 9.866841 44 H 3.380940 5.136979 5.004845 9.877478 6.125022 45 H 2.551097 3.918045 3.530344 8.123074 4.475487 46 H 2.764025 4.794097 4.184390 8.566090 5.079598 47 H 2.689797 4.480955 4.392635 9.427236 5.577712 48 H 3.434259 5.704087 5.399930 10.234572 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410384 1.385665 0.000000 26 C 8.033064 9.074298 9.028006 7.919015 6.708078 27 C 8.699064 9.606958 9.361170 8.138787 7.053646 28 C 10.081868 10.990139 10.720330 9.476311 8.415472 29 C 10.842401 11.850331 11.706962 10.517739 9.375589 30 C 10.324183 11.431937 11.451325 10.356732 9.125758 31 C 8.970232 10.101687 10.182170 9.139728 7.877111 32 H 7.909147 8.356762 8.081547 7.312770 6.805696 33 H 9.096046 10.058654 10.111660 9.203637 8.147068 34 H 5.108787 6.001954 5.846323 4.728037 3.535708 35 H 6.800744 8.070118 8.398167 7.541141 6.166372 36 H 2.928617 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132886 3.388673 3.873632 3.402707 38 H 2.147113 1.084644 2.158139 3.408711 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148129 40 H 3.396060 3.872996 3.394127 2.143058 1.084233 41 H 8.251524 9.044770 8.667685 7.393286 6.409453 42 H 11.919854 12.916814 12.744680 11.534959 10.414687 43 H 11.054071 12.214038 12.316562 11.267976 10.004391 44 H 7.091753 8.249162 8.559220 7.780418 6.544215 45 H 5.418955 6.519002 6.815086 6.093767 4.902957 46 H 6.434931 7.421302 7.300127 6.144269 4.914786 47 H 6.773294 7.928657 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928241 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386127 0.000000 29 C 2.826920 2.429189 1.385817 0.000000 30 C 2.444171 2.786310 2.382378 1.390769 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440121 7.206135 7.217659 33 H 3.136281 3.644300 4.052998 4.054676 3.593216 34 H 3.193805 3.608974 4.993721 5.875512 5.632330 35 H 2.760739 4.038473 4.995554 5.051511 4.098464 36 H 7.294989 8.308513 9.595731 10.023719 9.207847 37 H 8.336889 9.143953 10.513540 11.160262 10.517637 38 H 10.053584 10.631708 12.017015 12.847752 12.383270 39 H 8.141682 8.176629 9.460158 10.594232 10.575122 40 H 5.886796 6.115955 7.455494 8.464833 8.307019 41 H 2.146670 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985167 4.922816 4.978564 4.044926 45 H 3.459632 4.486916 5.711446 6.133839 5.429306 46 H 3.321230 3.652123 4.734627 5.440583 5.223458 47 H 4.004871 4.723968 5.637176 5.958867 5.405158 48 H 2.663114 3.187379 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097832 4.160907 0.000000 34 H 4.431995 4.999036 4.948889 0.000000 35 H 2.827371 7.117695 4.776942 3.481402 0.000000 36 H 7.848136 8.728328 8.546205 5.224230 5.204021 37 H 9.140562 8.371142 9.278353 5.638608 6.814369 38 H 11.037107 9.115495 10.903061 7.026462 8.939474 39 H 9.435256 7.361227 9.473851 5.014773 8.079273 40 H 7.117539 6.436922 7.552893 2.747224 5.623715 41 H 3.368710 5.271333 4.201172 3.168954 4.519356 42 H 3.389584 7.988498 4.821695 6.929529 6.058658 43 H 2.135534 8.008326 4.105461 6.553393 4.570349 44 H 2.801735 5.152645 2.686778 3.638923 2.562762 45 H 4.102393 4.592404 3.791101 2.551828 3.022913 46 H 4.247161 7.396642 6.232334 2.647489 3.061983 47 H 4.426495 8.581569 6.823102 3.881604 2.514066 48 H 3.065147 7.872424 5.721174 3.743927 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708957 2.457603 0.000000 39 H 6.300537 4.958342 4.303945 0.000000 40 H 4.761948 4.299079 4.957621 2.473512 0.000000 41 H 8.206863 8.807345 10.091255 7.329134 5.426682 42 H 11.086757 12.243459 13.919493 11.570089 9.483833 43 H 9.718838 11.164163 13.134053 11.538741 9.227549 44 H 6.027999 7.105912 9.058789 8.293875 6.098492 45 H 4.823533 5.523758 7.339809 6.663889 4.587506 46 H 5.805577 6.870572 8.446511 6.371675 4.036136 47 H 5.371657 6.958672 8.857627 7.539992 5.153651 48 H 6.700753 8.106610 9.918253 8.081823 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470997 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772981 0.000000 46 H 3.491014 6.396254 6.058945 4.762471 4.400699 47 H 4.892262 6.873387 5.985404 4.909549 4.820881 48 H 3.550012 5.132246 4.546221 4.414333 4.734362 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09488 -24.81387 -24.80011 -19.22946 -14.49387 Alpha occ. eigenvalues -- -14.42857 -14.42406 -14.40836 -14.39311 -10.33420 Alpha occ. eigenvalues -- -10.32932 -10.32793 -10.32603 -10.30106 -10.29841 Alpha occ. eigenvalues -- -10.29152 -10.28793 -10.28758 -10.28745 -10.27965 Alpha occ. eigenvalues -- -10.27928 -10.27358 -10.27136 -10.26969 -10.26892 Alpha occ. eigenvalues -- -10.26313 -10.26146 -10.26005 -10.25893 -10.25504 Alpha occ. eigenvalues -- -10.23471 -8.06350 -6.00046 -5.99680 -5.99418 Alpha occ. eigenvalues -- -1.27018 -1.26008 -1.11659 -1.07161 -1.02101 Alpha occ. eigenvalues -- -0.94241 -0.93610 -0.91128 -0.90886 -0.87368 Alpha occ. eigenvalues -- -0.85680 -0.84618 -0.82984 -0.80573 -0.79538 Alpha occ. eigenvalues -- -0.78413 -0.76742 -0.75997 -0.69954 -0.68701 Alpha occ. eigenvalues -- -0.67096 -0.65686 -0.65230 -0.64752 -0.62886 Alpha occ. eigenvalues -- -0.61716 -0.61446 -0.58569 -0.58296 -0.56611 Alpha occ. eigenvalues -- -0.55860 -0.55666 -0.54422 -0.53607 -0.52088 Alpha occ. eigenvalues -- -0.50972 -0.50125 -0.49867 -0.49081 -0.48416 Alpha occ. eigenvalues -- -0.48066 -0.47870 -0.46690 -0.46246 -0.46010 Alpha occ. eigenvalues -- -0.45457 -0.45223 -0.44858 -0.44303 -0.44143 Alpha occ. eigenvalues -- -0.43190 -0.42619 -0.42199 -0.41568 -0.40110 Alpha occ. eigenvalues -- -0.40057 -0.39595 -0.39442 -0.38612 -0.38279 Alpha occ. eigenvalues -- -0.37842 -0.37429 -0.36971 -0.36220 -0.35731 Alpha occ. eigenvalues -- -0.35053 -0.34591 -0.32012 -0.31581 -0.30460 Alpha occ. eigenvalues -- -0.30288 -0.30020 -0.29404 -0.28759 -0.28034 Alpha occ. eigenvalues -- -0.27186 -0.25692 -0.24773 Alpha virt. eigenvalues -- -0.06633 -0.03552 -0.02125 -0.01611 -0.00040 Alpha virt. eigenvalues -- 0.01120 0.01455 0.03383 0.03620 0.06012 Alpha virt. eigenvalues -- 0.08230 0.09001 0.10354 0.10558 0.10970 Alpha virt. eigenvalues -- 0.12137 0.12907 0.13602 0.13822 0.14507 Alpha virt. eigenvalues -- 0.15409 0.15453 0.16028 0.16311 0.17175 Alpha virt. eigenvalues -- 0.17412 0.17621 0.18126 0.18382 0.18514 Alpha virt. eigenvalues -- 0.18846 0.19790 0.20075 0.20799 0.21634 Alpha virt. eigenvalues -- 0.22619 0.23233 0.23639 0.24146 0.25017 Alpha virt. eigenvalues -- 0.25565 0.26315 0.26810 0.27418 0.28360 Alpha virt. eigenvalues -- 0.28960 0.30200 0.30635 0.31489 0.32187 Alpha virt. eigenvalues -- 0.33005 0.33580 0.34332 0.35223 0.36827 Alpha virt. eigenvalues -- 0.37392 0.39076 0.39572 0.40440 0.40992 Alpha virt. eigenvalues -- 0.43885 0.44011 0.45136 0.47333 0.48262 Alpha virt. eigenvalues -- 0.49268 0.49918 0.50668 0.51201 0.51891 Alpha virt. eigenvalues -- 0.52350 0.53384 0.53723 0.53901 0.54514 Alpha virt. eigenvalues -- 0.54543 0.55531 0.55702 0.56352 0.56838 Alpha virt. eigenvalues -- 0.57222 0.57829 0.58218 0.58697 0.59148 Alpha virt. eigenvalues -- 0.59211 0.59552 0.59848 0.60483 0.60610 Alpha virt. eigenvalues -- 0.60653 0.61571 0.61708 0.62544 0.63061 Alpha virt. eigenvalues -- 0.64221 0.64355 0.65773 0.66062 0.66470 Alpha virt. eigenvalues -- 0.66587 0.66960 0.67597 0.68551 0.69295 Alpha virt. eigenvalues -- 0.70726 0.71014 0.71511 0.72349 0.73281 Alpha virt. eigenvalues -- 0.73454 0.74442 0.74925 0.75751 0.77299 Alpha virt. eigenvalues -- 0.77490 0.78225 0.78913 0.79147 0.79480 Alpha virt. eigenvalues -- 0.80143 0.80326 0.80547 0.81210 0.82202 Alpha virt. eigenvalues -- 0.82634 0.82909 0.83211 0.83576 0.84632 Alpha virt. eigenvalues -- 0.84769 0.85089 0.85786 0.86152 0.86923 Alpha virt. eigenvalues -- 0.87487 0.87879 0.88469 0.88934 0.89145 Alpha virt. eigenvalues -- 0.89782 0.90020 0.90793 0.91445 0.92433 Alpha virt. eigenvalues -- 0.93185 0.93296 0.94386 0.95015 0.95255 Alpha virt. eigenvalues -- 0.96239 0.97031 0.97243 0.98591 0.99316 Alpha virt. eigenvalues -- 1.00978 1.01316 1.02470 1.02748 1.02976 Alpha virt. eigenvalues -- 1.04132 1.05698 1.07554 1.09770 1.10967 Alpha virt. eigenvalues -- 1.11273 1.11501 1.12238 1.12727 1.13685 Alpha virt. eigenvalues -- 1.14565 1.15675 1.17323 1.17913 1.18559 Alpha virt. eigenvalues -- 1.19547 1.20656 1.21261 1.21612 1.22518 Alpha virt. eigenvalues -- 1.23413 1.24305 1.25616 1.27362 1.27947 Alpha virt. eigenvalues -- 1.29029 1.29479 1.29922 1.31414 1.31703 Alpha virt. eigenvalues -- 1.33453 1.33997 1.35279 1.35741 1.36354 Alpha virt. eigenvalues -- 1.37063 1.37380 1.37879 1.38141 1.38249 Alpha virt. eigenvalues -- 1.38967 1.39864 1.40885 1.41558 1.42779 Alpha virt. eigenvalues -- 1.43836 1.43940 1.44729 1.46160 1.47707 Alpha virt. eigenvalues -- 1.47916 1.49105 1.49853 1.51012 1.51315 Alpha virt. eigenvalues -- 1.51826 1.52641 1.52968 1.54645 1.54979 Alpha virt. eigenvalues -- 1.56046 1.57493 1.60188 1.61222 1.63647 Alpha virt. eigenvalues -- 1.64185 1.66899 1.67178 1.69061 1.70093 Alpha virt. eigenvalues -- 1.71205 1.74299 1.75573 1.75900 1.76611 Alpha virt. eigenvalues -- 1.77510 1.77855 1.78469 1.79785 1.80505 Alpha virt. eigenvalues -- 1.80844 1.81392 1.82437 1.82647 1.83798 Alpha virt. eigenvalues -- 1.83865 1.84909 1.86024 1.86714 1.87614 Alpha virt. eigenvalues -- 1.87949 1.89074 1.89466 1.90431 1.91303 Alpha virt. eigenvalues -- 1.92267 1.92957 1.93407 1.94000 1.94311 Alpha virt. eigenvalues -- 1.94841 1.94949 1.95643 1.96229 1.96982 Alpha virt. eigenvalues -- 1.97176 1.97758 1.98105 1.98707 1.99462 Alpha virt. eigenvalues -- 2.01158 2.01601 2.03252 2.03957 2.05598 Alpha virt. eigenvalues -- 2.05866 2.06994 2.07269 2.08093 2.08821 Alpha virt. eigenvalues -- 2.10248 2.10631 2.11325 2.12025 2.12248 Alpha virt. eigenvalues -- 2.12748 2.14289 2.15442 2.16103 2.17102 Alpha virt. eigenvalues -- 2.17624 2.19225 2.21558 2.23317 2.23542 Alpha virt. 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0.000001 18 C -0.000000 -0.000012 0.000682 0.000038 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005399 -0.008462 0.005574 -0.001972 0.000058 0.007853 27 C 0.000189 -0.000134 -0.000088 0.000511 0.000015 0.000109 28 C 0.002808 0.000007 0.000000 -0.000001 0.000001 -0.000091 29 C -0.027317 -0.000013 -0.000000 -0.000001 -0.000000 -0.000013 30 C 0.368735 0.000192 0.000000 0.000004 -0.000000 -0.000043 31 C -0.030137 -0.000170 0.000120 0.000055 0.000072 0.001235 32 H -0.000000 0.000005 -0.000017 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000832 -0.000102 -0.000000 0.000000 0.000000 34 H -0.000000 0.000060 0.002398 0.000091 -0.000049 -0.000035 35 H 0.000003 0.000817 0.000171 0.004782 -0.003260 -0.003372 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000067 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000059 0.000003 -0.000010 42 H -0.004867 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.511797 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.523207 -0.020147 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020147 0.513482 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.538936 -0.026453 -0.024831 47 H -0.000000 -0.000001 -0.000003 -0.026453 0.546828 -0.025728 48 H -0.000001 -0.000006 -0.000003 -0.024831 -0.025728 0.539833 Mulliken charges: 1 1 S 0.344838 2 F -0.300701 3 F -0.301682 4 O -0.590636 5 N -0.291357 6 N -0.285802 7 N -0.516365 8 N -0.532967 9 N -0.522240 10 C 0.183673 11 C 0.274491 12 C -0.110501 13 C 0.238175 14 C -0.177813 15 C -0.378566 16 C 0.059484 17 C -0.400346 18 C 0.271623 19 C 0.278021 20 C 0.055606 21 C -0.153832 22 C -0.114405 23 C 0.033490 24 C -0.110266 25 C -0.142621 26 C -0.052184 27 C -0.183466 28 C 0.357138 29 C -0.187422 30 C -0.183959 31 C 0.332588 32 H 0.161785 33 H 0.183527 34 H 0.355424 35 H 0.170659 36 H 0.206848 37 H 0.160460 38 H 0.175028 39 H 0.175379 40 H 0.169955 41 H 0.180638 42 H 0.171646 43 H 0.173436 44 H 0.178995 45 H 0.182988 46 H 0.156187 47 H 0.150798 48 H 0.154249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.344838 2 F -0.300701 3 F -0.301682 4 O -0.235213 5 N -0.291357 6 N -0.285802 7 N -0.516365 8 N -0.532967 9 N -0.522240 10 C 0.345457 11 C 0.458018 12 C 0.251482 13 C 0.238175 14 C -0.007153 15 C 0.082668 16 C 0.059484 17 C -0.193498 18 C 0.271623 19 C 0.278021 20 C 0.055606 21 C 0.006629 22 C 0.060623 23 C 0.033490 24 C 0.065113 25 C 0.027334 26 C -0.052184 27 C -0.002828 28 C 0.357138 29 C -0.015776 30 C -0.010522 31 C 0.332588 Electronic spatial extent (au): = 99905.3080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7327 Y= 0.5776 Z= -2.9469 Tot= 11.1449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6718 YY= -194.8403 ZZ= -226.2732 XY= -88.1282 XZ= -81.6734 YZ= -6.9973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5900 YY= 11.4215 ZZ= -20.0115 XY= -88.1282 XZ= -81.6734 YZ= -6.9973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.6469 YYY= -5056.6730 ZZZ= -3796.7805 XYY= -921.9033 XXY= -1650.1585 XXZ= -1187.4565 XZZ= -915.6130 YZZ= -1530.5870 YYZ= -1200.0858 XYZ= -511.7115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4020.2842 YYYY= -92637.6655 ZZZZ= -57285.7065 XXXY= -2095.7029 XXXZ= -2689.1759 YYYX= -10873.5588 YYYZ= -27004.4281 ZZZX= -11478.4728 ZZZY= -23467.1344 XXYY= -15857.0340 XXZZ= -10610.3053 YYZZ= -21442.3162 XXYZ= -8297.0101 YYXZ= -4592.5144 ZZXY= -4953.3970 N-N= 3.122989964996D+03 E-N=-1.044560731996D+04 KE= 1.781213349279D+03 E PUR SI MUOVE -- GALILEO GALILEI Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 10:50:40 2024. Job cpu time: 1 days 18 hours 5 minutes 44.6 seconds. Elapsed time: 0 days 10 hours 32 minutes 36.2 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1